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  • 1. Aad, G.
    et al.
    Buszello, Claus P.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Högenergifysik.
    Costa, Marcio Jorge Teles da
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Ekelöf, Tord
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Högenergifysik.
    Ellert, Mattias
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Högenergifysik.
    Ferrari, Arnaud
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Högenergifysik.
    Isaksson, Charlie
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Högenergifysik.
    Pelikan, Daniel
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Högenergifysik.
    Zwalinski, L.
    Search for anomalous production of prompt like-sign lepton pairs at root s=7 TeV with the ATLAS detector2012Inngår i: Journal of High Energy Physics (JHEP), ISSN 1126-6708, E-ISSN 1029-8479, Vol. 12, s. 007-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    An inclusive search for anomalous production of two prompt, isolated leptons with the same electric charge is presented. The search is performed in a data sample corresponding to 4.7 fb(-1) of integrated luminosity collected in 2011 at root s = 7TeV with the ATLAS detector at the LHC. Pairs of leptons (e(+/-)e(+/-), e(+/-)mu(+/-), and mu(+/-)mu(+/-)) with large transverse momentum are selected, and the dilepton invariant mass distribution is examined for any deviation from the Standard Model expectation. No excess is found, and upper limits on the production cross section of like-sign lepton pairs from physics processes beyond the Standard Model are placed as a function of the dilepton invariant mass within a fiducial region close to the experimental selection criteria. The 95% confidence level upper limits on the cross section of anomalous e(+/-)e(+/-), e(+/-)mu(+/-), or mu(+/-)mu(+/-) production range between 1.7 fb and 64 fb depending on the dilepton mass and flavour combination.

  • 2.
    Abdel-Hafiez, Mahmoud
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Molekyl- och kondenserade materiens fysik. Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China;Harvard Univ, Lyman Lab Phys, Cambridge, MA 02138 USA;Natl Univ Sci & Technol MISiS, Moscow 119049, Russia.
    Thiyagarajan, R.
    Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China.
    Majumdar, Arnab
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Ahuja, Rajeev
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Luo, Wei
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Vasiliev, A. N.
    Natl Univ Sci & Technol MISiS, Moscow 119049, Russia;Natl Res South Ural State Univ, Chelyabinsk 454080, Russia;Moscow MV Lomonosov State Univ, Moscow 119991, Russia.
    Maarouf, A. A.
    Imam Abdulrahman Bin Faisal Univ, Inst Res & Med Consultat, Dept Phys, Dammam 31441, Saudi Arabia.
    Zybtsev, S. G.
    RAS, Inst Radioengn & Elect, Moscow 125009, Russia.
    Pokrovskii, V. Ya
    RAS, Inst Radioengn & Elect, Moscow 125009, Russia.
    V-Zaitsev-Zotov, S.
    RAS, Inst Radioengn & Elect, Moscow 125009, Russia.
    Pavlovskiy, V. V.
    RAS, Inst Radioengn & Elect, Moscow 125009, Russia.
    Pai, Woei Wu
    Natl Taiwan Univ, Ctr Condensed Matter Sci, Taipei 106, Taiwan;Natl Taiwan Univ, Dept Phys, Taipei 10610, Taiwan.
    Yang, W.
    Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China.
    Kulik, L. , V
    Pressure-induced reentrant transition in NbS3 phases: Combined Raman scattering and x-ray diffraction study2019Inngår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 99, nr 23, artikkel-id 235126Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We report the evolution of charge density wave states under pressure for two NbS3 phases: triclinic (phase I) and monoclinic (phase II) at room temperature. Raman and x-ray diffraction (XRD) techniques are applied. The x-ray studies on the monoclinic phase under pressure show a compression of the lattice at different rates below and above similar to 7 GPa but without a change in space group symmetry. The Raman spectra of the two phases evolve similarly with pressure; all peaks almost disappear in the similar to 6-8 GPa range, indicating a transition from an insulating to a metallic state, and peaks at new positions appear above 8 GPa. The results suggest suppression of the ambient charge-density waves and their subsequent recovery with new orderings above 8 GPa.

  • 3.
    Adler, Severino
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Hubbard to Falicov-Kimball-a DMFT[DMRG] study2017Student paper other, 10 poäng / 15 hpOppgave
  • 4.
    Ahuja, Rajeev
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Blomqvist, Andreas
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Larsson, Peter
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Pyykkö, Pekka
    Zaleski-Ejgierd, Patryk
    Relativity and the lead–acid battery2011Inngår i: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 106, nr 1, s. 018301-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The energies of the solid reactants in the lead-acid battery are calculated ab initio using two different basis sets at nonrelativistic, scalar-relativistic, and fully relativistic levels, and using several exchange-correlation potentials. The average calculated standard voltage is 2.13 V, compared with the experimental value of 2.11 V. All calculations agree in that 1.7-1.8 V of this standard voltage arise from relativistic effects, mainly from PbO2 but also from PbSO4.

  • 5. Airiskallio, E
    et al.
    Nurmi, E
    Heinonen, M H
    Vayrynen, I J
    Kokko, K
    Ropo, M
    Punkkinen, M P J
    Pitkanen, H
    Alatalo, M
    Kollar, J
    Johansson, Börje
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Vitos, Levente
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Third element effect in the surface zone of Fe-Cr-Al alloys2010Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, nr 3, s. 033105-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The third element effect to improve the high temperature corrosion resistance of the low-Al Fe-Cr-Al alloys is suggested to involve a mechanism that boosts the recovering of the Al concentration to the required level in the Al-depleted zone beneath the oxide layer. We propose that the key factor in this mechanism is the coexistent Cr depletion that helps to maintain a sufficient Al content in the depleted zone. Several previous experiments related to our study support that conditions for such a mechanism to be functional prevail in real oxidation processes of Fe-Cr-Al alloys.

  • 6. Airiskallio, E.
    et al.
    Nurmi, E.
    Vayrynen, I. J.
    Kokko, K.
    Ropo, M.
    Punkkinen, M. P. J.
    Johansson, Bengt
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Vitos, Levente
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels: First-principles and Ising model study2014Inngår i: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 92, s. 135-140Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Iron-chromium is the base material for most of the stainless steel grades. Recently, new insights into the origins of fundamental physical and chemical characteristics of Fe-Cr based alloys have been achieved. Some of the new results are quite unexpected and call for further investigations. The present study focuses on the magnetic contribution in the atomic driving forces related to the chemical composition in Fe-Cr when alloyed with Al, Ti, V, Mn, Co, Ni, and Mo. Using the ab initio exact muffin-tin orbitals method combined with an Ising-type spin model, we demonstrate that the magnetic moment of the solute atoms with the induced changes in the magnetic moments of the host atoms form the main factor in determining the mixing energy and chemical potentials of low-Cr Fe-Cr based alloys. The results obtained in the present work are related to the designing and tuning of the microstructure and corrosion protection of low-Cr steels. (C) 2014 Elsevier B. V. All rights reserved.

  • 7.
    Akansel, Serkan
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Tekniska sektionen, Institutionen för teknikvetenskaper, Fasta tillståndets fysik.
    Kumar, Ankit
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Tekniska sektionen, Institutionen för teknikvetenskaper, Fasta tillståndets fysik.
    Venugopal, Vijayaharan A.
    Seagate Technol, Londonderry BT48 0BF, North Ireland.
    Esteban-Puyuelo, Raquel
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Banerjee, Rudra
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Autieri, Carmine
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Brucas, Rimantas
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Tekniska sektionen, Institutionen för teknikvetenskaper, Fasta tillståndets fysik.
    Behera, Nilamani
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Tekniska sektionen, Institutionen för teknikvetenskaper, Fasta tillståndets fysik.
    Sortica, Mauricio A.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Tillämpad kärnfysik.
    Primetzhofer, Daniel
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Tillämpad kärnfysik.
    Basu, Swaraj
    Seagate Technol, Londonderry BT48 0BF, North Ireland.
    Gubbins, Mark A.
    Seagate Technol, Londonderry BT48 0BF, North Ireland.
    Sanyal, Biplab
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Svedlindh, Peter
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Tekniska sektionen, Institutionen för teknikvetenskaper, Fasta tillståndets fysik.
    Enhanced Gilbert damping in Re-doped FeCo films: Combined experimental and theoretical study2019Inngår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 99, nr 17, artikkel-id 174408Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The effects of rhenium doping in the range 0-10 at.% on the static and dynamic magnetic properties of Fe65Co35 thin films have been studied experimentally as well as with first-principles electronic structure calculations focusing on the change of the saturation magnetization (M-s) and the Gilbert damping parameter (alpha). Both experimental and theoretical results show that M-s decreases with increasing Re-doping level, while at the same time alpha increases. The experimental low temperature saturation magnetic induction exhibits a 29% decrease, from 2.31 to 1.64 T, in the investigated doping concentration range, which is more than predicted by the theoretical calculations. The room temperature value of the damping parameter obtained from ferromagnetic resonance measurements, correcting for extrinsic contributions to the damping, is for the undoped sample 2.1 x 10(-3), which is close to the theoretically calculated Gilbert damping parameter. With 10 at.% Re doping, the damping parameter increases to 7.8 x 10(-3), which is in good agreement with the theoretical value of 7.3 x 10(-3). The increase in damping parameter with Re doping is explained by the increase in the density of states at the Fermi level, mostly contributed by the spin-up channel of Re. Moreover, both experimental and theoretical values for the damping parameter weakly decrease with decreasing temperature.

  • 8. Alam, Aftab
    et al.
    Sanyal, Biplab
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Mookerjee, Abhijit
    Effect of disorder on the electronic properties of graphene: A theoretical approach2012Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 86, nr 8, s. 085454-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    In order to manipulate the properties of graphene, it is very important to understand the electronic structure in the presence of disorder. We investigate, within a tight-binding description, the effects of disorder in the on-site (diagonal disorder) term in the Hamiltonian as well as in the hopping integral (off-diagonal disorder) on the electronic dispersion and density of states by the augmented space recursion method. Extrinsic off-diagonal disorder is shown to have dramatic effects on the two-dimensional (2D) Dirac cone, including asymmetries in the band structures as well as the presence of discontinuous bands (because of resonances) in certain limits. Disorder-induced broadening, related to the scattering length (or lifetime) of Bloch electrons, is modified significantly with increasing strength of disorder. We propose that our methodology is suitable for the study of the effects of disorder in other 2D materials, such as a boron nitride monolayer.

  • 9.
    Albaalbaky, Ahmed
    et al.
    Normandie Univ, UNIROUEN, CNRS, INSA Rouen,GPM, St Etienne Du Rouvray, France..
    Kvashnin, Yaroslav
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Ledue, Denis
    Normandie Univ, UNIROUEN, CNRS, INSA Rouen,GPM, St Etienne Du Rouvray, France..
    Patte, Renaud
    Normandie Univ, UNIROUEN, CNRS, INSA Rouen,GPM, St Etienne Du Rouvray, France..
    Fresard, Raymond
    Normandie Univ, UNICAEN, ENSICAEN, CNRS,CRISMAT, F-14050 Caen, France..
    Magnetoelectric properties of multiferroic CuCrO2 studied by means of ab initio calculations and Monte Carlo simulations2017Inngår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 96, nr 6, artikkel-id 064431Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Motivated by the discovery of multiferroicity in the geometrically frustrated triangular antiferromagnet CuCrO2 below its Neel temperature T-N, we investigate its magnetic and ferroelectric properties using ab initio calculations and Monte Carlo simulations. Exchange interactions up to the third nearest neighbors in the ab plane, interlayer interaction, and single ion anisotropy constants in CuCrO2 are estimated by a series of density functional theory calculations. In particular, our results evidence a hard axis along the [110] direction due to the lattice distortion that takes place along this direction below T-N. Our Monte Carlo simulations indicate that the system possesses a Neel temperature T-N approximate to 27 K very close to the ones reported experimentally (T-N = 24-26 K). Also we show that the ground state is a proper-screw magnetic configuration with an incommensurate propagation vector pointing along the [110] direction. Moreover, our work reports the emergence of spin helicity below T-N which leads to ferroelectricity in the extended inverse Dzyaloshinskii-Moriya model. We confirm the electric control of spin helicity by simulating P-E hysteresis loops at various temperatures.

  • 10.
    Albaalbaky, Ahmed
    et al.
    Normandie Univ, UNIROUEN, INSA Rouen, CNRS,GPM, F-76800 St Etienne Du Rouvray, France.
    Kvashnin, Yaroslav
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Patte, Renaud
    Normandie Univ, UNIROUEN, INSA Rouen, CNRS,GPM, F-76800 St Etienne Du Rouvray, France.
    Fresard, Raymond
    Normandie Univ, CRISMAT, CNRS, UNICAEN,ENSICAEN, F-14050 Caen, France.
    Ledue, Denis
    Normandie Univ, UNIROUEN, INSA Rouen, CNRS,GPM, F-76800 St Etienne Du Rouvray, France.
    Effects of Ga doping on magnetic and ferroelectric properties of multiferroic delafossite CuCrO2: Ab initio and Monte Carlo approaches2018Inngår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 98, nr 17, artikkel-id 174403Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The effects of nonmagnetic impurity doping on magnetic and ferroelectric properties of multiferroic delafossite CuCrO2 are investigated by means of density functional theory calculations and Monte Carlo simulations. Density functional theory calculations show that replacing up to 30% of Cr3+ ions by Ga3+ ones does not significantly affect the remaining Cr-Cr superexchange interactions. Monte Carlo simulations show that CuCr1-xGaxO2 preserves its magnetoelectric properties up to x similar or equal to 0.15 with a spiral ordering, while it becomes disordered at higher fractions. Antiferromagnetic transition shifts towards lower temperatures with increasing x and eventually disappears at x >= 0.2. Our simulations show that Ga3+ doping increases the Curie-Weiss temperature of CuCr1-xGaxO2, which agrees well with experimental observations. Moreover, our results show that the incommensurate ground-state configuration is destabilized by Ga3+ doping under zero applied field associated with an increase of frustration. Finally, coupling between noncollinear magnetic ordering and electric field is reported for x <= 0.15 through simulating P-E hysteresis loops, which leads to ferroelectricity in the extended inverse Dzyaloshinskii-Moriya model.

  • 11.
    Albaalbaky, Ahmed
    et al.
    Normandie Univ, UNIROUEN, INSA Rouen, CNRS,GPM, F-76800 St Etienne Du Rouvray, France.
    Kvashnin, Yaroslav
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Patte, Renaud
    Normandie Univ, UNIROUEN, INSA Rouen, CNRS,GPM, F-76800 St Etienne Du Rouvray, France.
    Ledue, Denis
    Normandie Univ, UNIROUEN, INSA Rouen, CNRS,GPM, F-76800 St Etienne Du Rouvray, France.
    Analytical and numerical investigations of noncollinear magnetic ordering in the frustrated delafossite CuCrO22019Inngår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 99, nr 10, artikkel-id 104415Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The magnetic propagation vector in delafossite CuCrO2 with classical Heisenberg spins is calculated analytically as a function of exchange interactions up to fourth-nearest neighbors. Exchange interactions are estimated by a series of density functional theory calculations for several values of lattice distortion. Our calculations show that the magnetic propagation vector is directly affected by the considered distortions providing different stable commensurate or incommensurate magnetic configurations. A realistic set of exchange interactions corresponding to a 0.1% lattice distortion yields the experimental ground state with an incommensurate propagation vector q similar to (0.329, 0.329, 0). We find that a very weak antiferromagnetic interlayer interaction favors an incommensurate ordering even in the absence of lattice distortion. Moreover, the exchange energy of a magnetic configuration of a finite crystal of CuCrO2 with periodic boundary conditions is derived analytically. Based on that, highly accurate Monte Carlo simulations performed on CuCrO2 confirm both the proposed analytical calculations and the density functional theory estimations, where we obtain excellent convergence toward the experimental ground state with a magnetic propagation vector q = (0.3288, 0.3288, 0).

  • 12.
    Alekhin, A.
    et al.
    CNRS, Inst Mol & Mat Le Mans, UMR 6283, F-72085 Le Mans, France.
    Razdolski, I.
    CNRS, Inst Mol & Mat Le Mans, UMR 6283, F-72085 Le Mans, France;Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany.
    Berritta, Marco
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Buerstel, D.
    Univ Duisburg Essen, Fac Chem, Univ Str 5, D-45141 Essen, Germany.
    Temnov, V.
    CNRS, Inst Mol & Mat Le Mans, UMR 6283, F-72085 Le Mans, France.
    Diesing, D.
    Univ Duisburg Essen, Fac Chem, Univ Str 5, D-45141 Essen, Germany.
    Bovensiepen, U.
    Univ Duisburg Essen, Fac Phys, Lotharstr 1, D-47057 Duisburg, Germany;Univ Duisburg Essen, Ctr Nanointegrat CENIDE, Lotharstr 1, D-47057 Duisburg, Germany.
    Woltersdorf, G.
    Martin Luther Univ Halle Wittenberg, Inst Phys, Von Danckelmann Pl 3, D-06120 Halle, Germany.
    Oppeneer, Peter M.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Melnikov, A.
    Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany;Martin Luther Univ Halle Wittenberg, Inst Phys, Von Danckelmann Pl 3, D-06120 Halle, Germany.
    Magneto-optical properties of Au upon the injection of hot spin-polarized electrons across Fe/Au(001) interfaces2019Inngår i: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 31, nr 12, artikkel-id 124002Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We demonstrate a novel method for the excitation of sizable magneto-optical effects in Au by means of the laser-induced injection of hot spin-polarized electrons in Au/Fe/MgO(001) heterostructures. It is based on the energy- and spin-dependent electron transmittance of Fe/Au interface which acts as a spin filter for non-thermalized electrons optically excited in Fe. We show that after crossing the interface, majority electrons propagate through the Au layer with the velocity on the order of 1 nm fs(-1) (close to the Fermi velocity) and the decay length on the order of 100nm. Featuring ultrafast functionality and requiring no strong external magnetic fields, spin injection results in a distinct magneto-optical response of Au. We develop a formalism based on the phase of the transient complex MOKE response and demonstrate its robustness in a plethora of experimental and theoretical MOKE studies on Au, including our ab initio calculations. Our work introduces a flexible tool to manipulate magneto-optical properties of metals on the femtosecond timescale that holds high potential for active magneto-photonics, plasmonics, and spintronics.

  • 13.
    Alekseev, A. Yu
    et al.
    Belarusian State Univ Informat & Radioelect, P Browka 6, Minsk 220013, BELARUS.
    Chernykh, A. G.
    Belarusian State Univ Informat & Radioelect, P Browka 6, Minsk 220013, BELARUS.
    Filonov, A. B.
    Belarusian State Univ Informat & Radioelect, P Browka 6, Minsk 220013, BELARUS.
    Migas, D. B.
    Belarusian State Univ Informat & Radioelect, P Browka 6, Minsk 220013, BELARUS;Natl Res Nucl Univ MEPhI, Moscow Engn Phys Inst, Kashirskoe Shosse 31, Moscow 115409, Russia.
    Skorodumova, Natalia V.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori. Multiscale Materials Modelling, Department of Materials and Engineering, Royal Institute of Technology (KTH), SE-10044 Stockholm, Sweden.
    Stability of 2D Alkaline-Earth Metal Silicides, Germanides and Stannides2019Inngår i: International Journal of Nanoscience, ISSN 0219-581X, Vol. 18, nr 3-4, artikkel-id 1940013Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    By means of ab initio calculations, we have estimated stability of 2D Me2X (Me = Mg, Ca, Sr, Ba and X = Si, Ge, Sn) in the T and Td phases, which are similar to the ones of 2D transition metal chalcogenides, in addition to their phonon spectra. The T phase is found to be more stable for 2D Ca2X, Sr2X and Ba2X, whereas the Td phase is predicted to be the ground state for 2D Mg2X. We have also discussed that imaginary frequencies in the calculated phonon spectra of 2D Me2X, which appeared in the vicinity of the Gamma point, were not necessarily associated with the dynamic instability.

  • 14. Ali, Md Ehesan
    et al.
    Oppeneer, Peter M.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Influence of Noncovalent Cation/Anion-pi Interactions on the Magnetic Exchange Phenomenon2011Inngår i: The Journal of Physical Chemistry Letters, ISSN 1948-7185, Vol. 2, nr 9, s. 939-943Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The role of noncovalent ion-pi interactions in controlling the intramolecular magnetic exchange interaction in 1,3-phenylene-based bis(aminoxyl) diradical has been investigated computationally through deploying an external ion in the vicinity of the pi-cloud of the phenylene coupler. Using spin-polarized hybrid density functional theory-based calculations, we observe that the anions drastically enhance the magnetic exchange interaction for distances below the equilibrium distance. The phenomenon could be understood by two simultaneously occurring effects, which influence the intramolecular magnetic exchange interaction. The first one is the enhancement of the paratropic current density on the aryl couplers due to a small amount of charge transfer. The other one is the attainment of magnetization density on the anionic species due to such charge transfer, favorably altering the magnetic exchange pathway. The achieved understanding provides prospects of a completely new strategy of enhancing the intramolecular ferromagnetic coupling through the assistance of external ionic species inserted in molecular crystals.

  • 15.
    Ali, Md. Ehesan
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Oppeneer, Peter M.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Unraveling the Electronic Structure, Spin States, Optical and Vibrational Spectra of Malaria Pigment2015Inngår i: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 21, nr 23, s. 8544-8553Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    A detailed knowledge of the electronic structure and magnetic and optical properties of hemozoin, the malaria pigment, is essential for the design of effective antimalarial drugs and malarial diagnosis. By employing state-of-the-art electronic structure calculations, we have performed an in-depth investigation of the malaria pigment. Specifically, molecular bond lengths and spin states of the two Fe-III heme centers and their exchange interaction, the UV/Vis absorption spectrum, and the IR vibrational spectra were calculated and compared with available experimental data. Our density functional theory (DFT)-based calculations predict a singlet ground spin state that stems from an S=5/2 spin state on each of the Fe heme centers with a very weak antiferromagnetic exchange interaction between them. Our theoretical UV/Vis and IR spectra provide explanations for various spectroscopic studies of hemozoin and -hematin (a synthetic analogue of hemozoin). A good comparison of calculated and measured properties demonstrates the convincing unveiling of the electronic structure of the malaria pigment. Based on the predicted vibrational spectra, we propose a unique spectral band from the nuclear resonance vibrational spectroscopy (NRVS) results that could be used as a key fingerprint for malarial detection.

  • 16. Ali, Md. Ehesan
    et al.
    Sanyal, Biplab
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Oppeneer, Peter M.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Electronic Structure, Spin-States, and Spin-Crossover Reaction of Heme-Related Fe-Porphyrins: A Theoretical Perspective2012Inngår i: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 116, nr 20, s. 5849-5859Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The electronic structures, spin-states, and geometrical parameters of tetra-, penta-, and hexa-coordinated iron-porphyrins are investigated applying density functional theory (DFT) based calculations, utilizing the plane-wave pseudopotential as well as localized basis set approaches. The splitting of the spin multiplet energies are investigated applying various functionals including recently developed hybrid meta-GGA (M06 family) functionals. Almost all of the hybrid functionals accurately reproduce the experimental ground state spins of the investigated Fe-porphyrins. However, the energetic ordering of the spin-states and the energies between them are still an issue. The widely used B3LYP provides consistent results for all chosen systems. The GGA+U functionals are found to be equally competent. After assessing the performance of various functionals in spin-state calculations, the potential energy surfaces of the oxygen binding process by heme is investigated. This reveals a "double spin-crossover" feature for the lowest energy reaction path that is consistent with previous CASPT2 calculations but predicting a lowest energy singlet state. The calculations have hence captured the spin-crossover as well as spin-flip processes. These are driven by the intra-atomic orbital polarization on the central metal atom due to the atomic and orbitals rearrangements. The nature of the chemical bonding and a molecular orbital analysis are also performed for the geometrically simple but electronic structurally complicated system tetra-coordinated planar Fe porphyrin in comparison to the penta-coordinated systems. This analysis explains the observed paradoxical appearance of certain peaks in the local density of states (DOS).

  • 17.
    Ali, Md Ehesan
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Staemmler, Volker
    Illas, Francesc
    Oppeneer, Peter M.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Designing the Redox-Driven Switching of Ferro- to Antiferromagnetic Couplings in Organic Diradicals2013Inngår i: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 9, nr 12, s. 5216-5220Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Switching of the magnetic exchange coupling from ferro- to antiferromagnetic or vice versa in a single molecule is an appealing but rarely occurring phenomenon in molecular magnetism. Here, we report this for an unprecedented pure organic system, computationally designed by tailoring a conformationally restricted, known nitroxide-diradical (Rajca et al. J. Am. Chem. Soc. 2007, 129, 10159). This ferro- to antiferromagnetic coupling switching of an "m-phenylene" based diradical is governed by a stereoelectronic effect and controlled by a redox-driven chemical reaction.

  • 18. Almeida, Cristiane G.
    et al.
    Araujo, Rafael B.
    Yoshimura, Rafael G.
    Mascarenhas, Artur J. S.
    da Silva, Antonio Ferreira
    Araujo, Carlos Moyses
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Silva, Luciana A.
    Photocatalytic hydrogen production with visible light over Mo and Cr-doped BiNb(Ta)O-42014Inngår i: International journal of hydrogen energy, ISSN 0360-3199, E-ISSN 1879-3487, Vol. 39, nr 3, s. 1220-1227Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    In the present work, we prepared pure and Cr(III) and Mo(V)-doped BiNbO4 and BiTaO4 by the citrate method. Pure BiNbO4 and BiTaO4 were obtained in triclinic phase at 600 degrees C and 800 degrees C, respectively. The metal doping influenced strongly the crystal structure as well as the photocatalytic activity of the oxides. The XRD data could prove that the Mo(V) doping induces the orthorhombic phase, while the Cr(III) doping favors the triclinic phase for both oxides. Metal doping also modified the photosensitivity of the oxides, extending the absorption toward the visible light region. The photocatalytic activity in water splitting under visible light irradiation was evaluated by monitoring the H-2, CO2 and CO evolution. The results showed that Cr(III)-doped BiTaO4 and BiNbO4, in general, are more selective for hydrogen production, while Mo(V)-doped materials are more selective for CO2 generation. Comparing the photocatalytic activity of BiTaO4 and BiNbO4, the former shows higher activity for hydrogen production as well as for CO2 generation, specially when the concentration was 2% in Cr(III) and Mo(V), respectively. Those results are in agreement with the computational study to access the effect of doping on the electronic structure. For Mo(V)-doped materials a negligible change of conduction band minimum potential was found, indicating that there might be no improvement on the reduction power of the material following the substitutional doping. In Cr(III)-doped BiNbO4 there is a slight shift of the CBM potential increasing a little bit the reduction power. However, the effect is much stronger in the Cr(III)-doped BiTaO4.

  • 19.
    Almeida, Roseley
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori. Univ Fed Bahia, Inst Fis, Campus Univ Ondina, Salvador, BA, Brazil.
    Banerjee, Amitava
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Chakraborty, Sudip
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Almeida, Jailton
    Univ Fed Bahia, Inst Fis, Campus Univ Ondina, BR-40210340 Salvador, BA, Brazil..
    Ahuja, Rajeev
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, Stockholm, Sweden.
    Theoretical Evidence behind Bifunctional Catalytic Activity in Pristine and Functionalized Al2C Monolayers2018Inngår i: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 19, nr 1, s. 148-152Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    First principles electronic structure calculations based on the density functional theory (DFT) framework are performed to investigate hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) on two-dimensional Al2C monolayers. In addition to the pristine Al2C monolayer, monolayers doped with Nitrogen (N), Phosphorous (P), Boron (B), and Sulphur (S) are also investigated. After determining the individual adsorption energy of hydrogen and oxygen on the different functionalized Al2C monolayers, the adsorption free energies are predicted for each of the functionalized monolayers in order to assess their suitability for HER or OER. The density of states and optical absorption spectra calculations along with the work function of the functionalized Al2C monolayers enable us to gain a profound understanding of the electronic structure for the individual system and their relation to the water splitting mechanism.

  • 20.
    Alwan, Seif
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    The Effect of Fano Resonance on ExchangeInteraction in a DQD Junction with RashbaSpin-Orbit Coupling2019Independent thesis Advanced level (degree of Master (Two Years)), 20 poäng / 30 hpOppgave
    Abstract [en]

    In this work, we investigate electronic transport through a double quantum dot junction, where each dot couple to external localized spins. The junction is embedded in between two metallic leads,functioning as continues electron reservoirs. The double quantum dotjunction forms in the junction a bonding and anti-bonding state, muchresembling the electronic structure of a molecule, hence provides in-sight to such systems. Due to the nature of the parallel coupling weexpect a reduced tunneling through the anti-bonding state as a resultof destructive interference as the tunneling is provided multiple path-ways through the molecule. We predict that signature effects arisecorrelating the quantum observable to the effective exchange couplingbetween the localized spin moment and the electronic structure of theDQD. We expect the Fano resonance to disappear entirely when the anti-bonding state is localized and the transmission is carried purely through the bonding state. We further investigate the effects of in-clusion of Rashba Spin-Orbit coupling, allowing decoherence in thetransport. Here, a further degree of freedom is available and morecontrol of the quantum interference and hence the signatures in theexchange is allowed.

  • 21.
    Alwan, Seif
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Tunable Fano Resonance in Double Quantum Dot Systems2017Independent thesis Advanced level (degree of Master (Two Years)), 10 poäng / 15 hpOppgave
  • 22. Al-Zoubi, N I
    et al.
    Punkkinen, M P J
    Johansson, Börje
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Vitos, Levente
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Completeness of the exact muffin-tin orbitals: Application to hydrogenated alloys2010Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, nr 4, s. 045122-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We investigate the basis set convergence of the exact muffin-tin orbitals by monitoring the equation of state for Al, Cu, and Rh calculated in the conventional face-centered-cubic lattice (str-I) and in a face-centered-cubic lattice with one atomic and three empty sites per primitive cell (str-II). We demonstrate that three (spd) muffin-tin orbitals are sufficient to describe Al in both structures, but for str-II Cu and Rh at least five (spdfg) orbitals are needed to get converged equilibrium Wigner-Seitz radius (within <= 0.8%) and bulk modulus (<= 3.3%). We ascribe this slow convergence to the nearly spherical densities localized around the Cu and Rh atoms, which create strongly asymmetric charge distributions within the nearest cells around the empty sites. The potential sphere radius dependence of the theoretical results for structure str-II is discussed. It is shown that a properly optimized overlapping muffin-tin potential in combination with the spdfg basis yields acceptable errors in the equilibrium bulk properties. The basis set convergence is also shown on hydrogenated Sc and Sc-based alloys.

  • 23. Al-Zoubi, N.
    et al.
    Johansson, Börje
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Nilson, G.
    Vitos, Levente
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    The Bain path of paramagnetic Fe-Cr based alloys2011Inngår i: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 110, nr 1, s. 013708-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Employing the first-principles exact muffin-tin orbital method in combination with the coherent potential approximation, we calculated the total energy and local magnetic moments of paramagnetic Fe-Cr-M (M = Cr, Mn, Fe, Co, Ni) alloys along the tetragonal distortion (Bain) path connecting the body centered cubic (bcc) and the face centered cubic (fcc) structures. The paramagnetic phase is modeled by the disordered local magnetic moment scheme. For all alloys, the local magnetic moments on Fe atoms decrease from the maximum value corresponding to the bcc phase toward the minimum value realized for the fcc phase. Cobalt atoms have non-vanishing local magnetic moments only for tetragonal lattices with c/a < 1.30, whereas the local magnetic moments of Mn show weak crystal structure dependence. We find that Cr stabilizes the bcc lattice and increases the energy barrier as going from the bcc toward the fcc phase. Both Co and Ni favor the fcc lattice and decrease the energy barrier relative to the bcc phase. On the other hand, the tetragonal distortion around the fcc phase is facilitated by Cr and to a somewhat lesser extent also by Ni, but strongly impeded by Co. Manganese has negligible effect on the structural energy difference as well as on the energy barrier along the Bain path. Our findings on the alloying induced softening or hardening of Fe-Cr based alloys against tetragonal distortions are important for understanding the interstitial driven martensitic transformations in alloy steels.

  • 24. Al-Zoubi, N.
    et al.
    Punkkinen, M. P. J.
    Johansson, Börje
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Vitos, Levente
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Influence of magnesium on hydrogenated ScAl(1-x)Mg(x) alloys: A theoretical study2011Inngår i: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 50, nr 10, s. 2848-2853Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Ab initio total energy calculations, based on the projector augmented wave method and the exact muffin-tin orbitals method in combination with the coherent-potential approximation, are used to examine the effect of magnesium on hydrogen absorption/desorption temperature and phase stability of hydrogenated ScAl(1-x)Mg(x) (0 <= x <= 0.3) alloys. According to the experiments, ScAl(1-x)Mg(x) adopts the CsCl structure, and upon hydrogen absorption it decomposes into ScH(2) with CaF(2) structure and Al-Mg with face centered cubic structure. Here we demonstrate that the stability field of the hydrogenated alloys depends sensitively on Mg content and on the microstructure of the decomposed system. For a given microstructure, the critical temperature for hydrogen absorption/desorption increases with Mg concentration.

  • 25.
    Al-Zoubi, N.
    et al.
    Tafila Tech Univ, Dept Appl Phys, Tafila, Jordan..
    Schönecker, S.
    KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, Stockholm, Sweden..
    Johansson, Börje
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori. KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, Stockholm, Sweden..
    Vitos, Levente
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori. KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, Stockholm, Sweden.;Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, Budapest, Hungary..
    Assessing the Exact Muffin-Tin Orbitals method for the Bain path of metals2017Inngår i: Philosophical Magazine, ISSN 1478-6435, E-ISSN 1478-6443, Vol. 97, nr 15, s. 1243-1264Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We scrutinise the muffin-tin approximation and the screening within the framework of the Exact Muffin-Tin Orbitals method in the case of cubic and tetragonal crystal symmetries. Systematic total energy calculations are carried out for the Bain path including the body-centred cubic and face-centred cubic structures for a set of simple and transition metals. The present converged results in terms of potential sphere radius (S) and hard sphere radius (b) are in good agreement with previous theoretical calculations. We demonstrate that for all structures considered here, potential sphere radii around and slightly larger than the average Wigner-Seitz radius (w) yield accurate total energy results whereas S values smaller than w give large errors. It is shown that for converged total energies hard spheres with radii b = 0.7-0.8w should be used for an efficient screening within real space clusters consisting typically of 70-90 lattice sites. The less efficient convergence of the total energy in the case of small hard spheres is ascribed to the delocalisation of the screened spherical waves, which leads to inaccurate interstitial overlap matrix. The above conclusions are not significantly affected by the volume of the system.

  • 26. Al-Zoubi, N.
    et al.
    Skorodumova, Natalia V.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Medvedeva, A.
    Andersson, J.
    Nilson, G.
    Johansson, Börje
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Vitos, Levente
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Tetragonality of carbon-doped ferromagnetic iron alloys: A first-principles study2012Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, nr 1, s. 014112-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Using density-functional theory in combination with the exact muffin-tin orbital (EMTO) method and coherent potential approximation, we investigate the alloying effect on the tetragonality of Fe-C solid solution forming the basis of steels. In order to assess the accuracy of our approach, first we perform a detailed study of the performance of the EMTO method for the Fe(16)C(1) binary system by comparing the EMTO results to those obtained using the projector augmented wave method. In the second step, we introduce different substitutional alloying elements (Al, Cr, Co, Ni) into the Fe matrix and study their impact on the structural parameters. We demonstrate that a small amount of Al, Co, and Ni enhances the tetragonal lattice ratio of Fe(16)C(1) whereas Cr leaves the ratio almost unchanged. The obtained trends are correlated with the single-crystal elastic parameters calculated for carbon-free alloys.

  • 27. Al-Zoubi, Noura
    et al.
    Li, Xiaoqing
    Schonecker, Stephan
    Johansson, Börje
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Vitos, Levente
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Influence of manganese on the bulk properties of Fe-Cr-Mn alloys: a first-principles study2014Inngår i: Physica Scripta, ISSN 0031-8949, E-ISSN 1402-4896, Vol. 89, nr 12, s. 125702-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We investigate the effect of manganese on lattice stability and magnetic moments of paramagnetic Fe-Cr-Mn steel alloys along the Bain path connecting the body-centered cubic (bcc) and face-centered cubic (fcc) structures. The calculations are carried out using the ab initio exact muffin-tin orbital method, in combination with the coherent potential approximation, and the paramagnetic phase is modeled by the disordered local magnetic moment scheme. For all Fe-Cr-Mn alloys considered here, the local magnetic moments on Fe atoms have the minimum values for the fcc structure and the maximum values for the bcc structure, whereas the local magnetic moments on Mn have almost the same value along the constant-volume Bain path. Our results show that Mn addition to paramagnetic Fe-Cr solid solution stabilizes the bcc structure. However, when considering the paramagnetic fcc phase relative to the ferromagnetic bcc ground state, then Mn turns out to be a clear fcc stabilizer, in line with observations.

  • 28.
    Al-Zoubi, Noura
    et al.
    Tafila Tech Univ, Dept Appl Phys, Tafila, Jordan.
    Schonecker, Stephan
    KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
    Li, Xiaoqing
    KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
    Li, Wei
    KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
    Johansson, Börje
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori. KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
    Vitos, Levente
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori. KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden; Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary.
    Elastic properties of 4d transition metal alloys: Values and trends2019Inngår i: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 159, s. 273-280Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Using the Exact Muffin-Tin Orbitals method within the Perdew-Burke-Ernzerhof exchange-correlation approximation for solids and solid surfaces (PBEso1), we study the single crystal elastic constants of 4d transition metals (atomic number Z between 39 and 47) and their binary alloys in the body centered cubic (bcc) and face centered cubic (fcc) structures. Alloys between the first neighbors Z(Z + 1) and between the second neighbors Z(Z + 2) are considered. The lattice constants, bulk moduli and elastic constants are found in good agreement with the available experimental and theoretical data. It is shown that the correlation between the relative tetragonal shear elastic constant C-fcc'-2C(bcc)' and the structural energy difference between the fcc and bcc lattices Delta E is superior to the previously considered models. For a given crystal structure, the equiatomic Z(Z + 2) alloys turn out to have similar structural and elastic properties as the pure elements with atomic number (Z + 1). Furthermore, alloys with composition Z(1-x)(Z + 2)(x) possess similar properties as Z(1-2x)(Z + 1)(2x). The present theoretical data on the structural and the elastic properties of 4d transition metal alloys provides consistent input for coarse scale modeling of material properties.

  • 29. Amft, M.
    et al.
    Walle, L. E.
    Ragazzon, Davide
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Molekyl- och kondenserade materiens fysik.
    Borg, A.
    Uvdal, P.
    Skorodumova, Natalia V.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Sandell, Anders
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Molekyl- och kondenserade materiens fysik.
    A Molecular Mechanism for the Water-Hydroxyl Balance during Wetting of TiO22013Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, nr 33, s. 17078-17083Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We show that the formation of the wetting layer and the experimentally observed continuous shift of the H2O-OH balance toward molecular water at increasing coverage on a TiO2(110) surface can be rationalized on a molecular level. The mechanism is based on the initial formation of stable hydroxyl pairs, a repulsive interaction between these pairs, and an attractive interaction with respect to water molecules. The experimental data are obtained by synchrotron radiation photoelectron spectroscopy and interpreted with the aid of density functional theory calculations and Monte Carlo simulations.

  • 30.
    Amft, Martin
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Density Functional Theory Studies of Small Supported Gold Clusters and Related Questions: What a Difference an Atom Makes2010Doktoravhandling, med artikler (Annet vitenskapelig)
    Abstract [en]

    During the last decades the specific manipulation of matter on the (sub-) nanometer scale, also known as nanoscience, became possible by technologies such as the scanning tunneling microscope. Nanocatalysts, i.e. catalytic active structures of up to a few nanometers in size, belong to this rather new class of materials. Unlike ordinary ’macroscopic’ catalytic materials, the performance of nanocatalysts does not simply scale, for instance, with the surface to volume ratio of the active material.

    In this Thesis model nanocatalysts are investigated by means of ab-initio density functional theory calculations.

    In paper I, we explain the experimentally observed catalytic characteristics of small gold clusters, Au1-4, on a regular magnesium oxide terrace towards the oxidation of carbon monoxide by thoroughly studying the adsorption of CO and O2 on these clusters.

    In the subsequent paper II, we study the feasibility of a catalytic water-mediated CO oxidation reaction on Au1-4/MgO and find that this reaction mechanism is not assessable for Au2,4/MgO and unlikely for Au1,3/MgO.

    Papers III and IV concentrate on the reactivity of clusters in the gas phase. Particularly, we focus on the relative stability of Au13 isomers and its potential for O2 dissociation (paper III). We find the lowest energy isomers, which contain a triangular prism at their center surrounded by a ring of the remaining seven atoms, to be generally stable upon O2 adsorption. The dissociation of O2 at certain sites of Au13 is found to be exothermic.

    In paper IV we performed scans of the Born-Oppenheimer potential energy surfaces of neutral and charged Cu3, Ag3, and Au3 to explore the thermally excited vibrations of these trimers. While the Born-Oppenheimer surface of Cu3 exhibits one fairly deep energy minimum, it is comparatively flat with two shallow minima in the case of Ag3. Hence for Ag3 there exist many thermally accessible geometries in a wide range of angles and bond lengths. For Au3, two distinct energy minima appear, being well-separated by a barrier of 180 meV. Already at room temperature, we find bond lengths changes of up to 5% for the studied trimers. Choosing Au3 as a case study for the changed reactivity of thermally excited modes, we find CO to bind up to 150 meV stronger to the excited cluster.

    Gold deposited on graphene and graphite was observed to form larger aggregates. In paper V, we study the electronic structures, high mobility, and substrate-mediated clustering processes of Au1-4 on graphene.

    Already in the 1970s is was speculated that dispersion forces, i.e. van der Waals forces, significantly contribute to the adsorption energies of gold atoms on graphite. We accounted for van der Waals interactions in our density functional theory calculations (paper VI) and investigated the influence of these dispersion forces on the binding of copper, silver, and gold adatoms on graphene. While copper and gold show a mixed adsorption mechanism, i.e. chemical binding plus attraction due to the van der Waals forces, silver is purely physisorbed on graphene.

  • 31.
    Amft, Martin
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Edvinsson, Tomas
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Oorganisk kemi.
    Skorodumova, Natalia V.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Thermally Excited Vibrations in Copper, Silver, and Gold Trimers and Enhanced Binding of CO2010Inngår i: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126Artikkel i tidsskrift (Annet vitenskapelig)
  • 32.
    Amft, Martin
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Johansson, Börje
    Skorodumova, Natalia V.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Influence of the cluster dimensionality on the binding behavior of CO and O(2) on Au(13)2012Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 136, nr 2, s. 024312-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We present an ab initio density functional theory study of the binding behavior of CO and O(2) molecules to two-and three-dimensional isomers of Au(13) in order to investigate the potential catalytic activity of this cluster towards low-temperature CO oxidation. First, we scanned the potential energy surface of Au(13) and studied the effect of spin-orbit coupling on the relative stabilities of the 21 isomers we identified. While spin-orbit coupling increases the stability of the three-dimensional more than the two-dimensional isomers, the ground state structure at 0 K remains planar. Second, we systematically studied the binding of CO and O(2) molecules onto the planar and three-dimensional structures lowest in energy. We find that the isomer dimensionality has little effect on the binding of CO to Au(13). O(2), on the other hand, binds significantly to the three-dimensional isomer only. The simultaneous binding of multiple CO molecules decreases the binding energy per molecule. Still, the CO binding remains stronger than the O(2) binding. We did not find a synergetic effect due to the co-adsorption of both molecular species. On the three-dimensional isomer, we find O(2) dissociation to be exothermic with an dissociation barrier of 1.44 eV.

  • 33.
    Amft, Martin
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Lebègue, Sébastien
    Laboratoire de Cristallographie, Résonance Magnétique et Modélisations, Institut Jean Barriol, Nancy Université, Vandoeuvre-lès-Nancy, France.
    Eriksson, Olle
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Skorodumova, Natalia V.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Adsorption of Cu, Ag, and Au atoms on graphene including van der Waals interactions2011Inngår i: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 23, nr 39, artikkel-id 395001Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We performed a systematic density functional (DF) study of the adsorption of copper, silver, and gold adatoms on pristine graphene, especially accounting for van der Waals (vdW) interactions by the vdW-DF and PBE + D2 methods. In particular, we analyze the preferred adsorption site (among top, bridge, and hollow positions) together with the corresponding distortion of the graphene sheet and identify diffusion paths. Both vdW schemes show that the coinage metal atoms do bind to the graphene sheet and that in some cases the buckling of the graphene layer can be significant. Only the results for silver are qualitatively at variance with those obtained with the generalized gradient approximation, which gives no binding in this case. However in all three cases, we observe some quantitative differences between the vdW-DF and PBE + D2 methods. For instance the adsorption energies calculated with the PBE + D2 method are systematically higher than the ones obtained with vdW-DF. Moreover, the equilibrium distances computed with PBE + D2 are shorter than those calculated with the vdW-DF method.

  • 34.
    Amft, Martin
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Sanyal, Biplab
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Eriksson, Olle
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Skorodumova, Natalia
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Small gold clusters on graphene, their mobility and clustering: a DFT study2011Inngår i: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 23, nr 20, s. 205301-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Motivated by the experimentally observed high mobility of gold atoms on graphene and their tendency to form nanometer-sized clusters, we present a density functional theory study of the ground state structures of small gold clusters on graphene, their mobility and clustering. Our detailed analysis of the electronic structures identifies the opportunity to form strong gold-gold bonds and the graphene-mediated interaction of the pre-adsorbed fragments as the driving forces behind gold's tendency to aggregate on graphene. While clusters containing up to three gold atoms have one unambiguous ground state structure, both gas phase isomers of a cluster with four gold atoms can be found on graphene. In the gas phase the diamond-shaped Au-4(D) cluster is the ground state structure, whereas the Y-shaped Au-4(Y) becomes the actual ground state when adsorbed on graphene. As we show, both clusters can be produced on graphene by two distinct clustering processes. We also studied in detail the stepwise formation of a gold dimer out of two pre-adsorbed adatoms, as well as the formation of Au-3. All reactions are exothermic and no further activation barriers, apart from the diffusion barriers, were found. The diffusion barriers of all studied clusters range from 4 to 36 meV only, and are substantially exceeded by the adsorption energies of -0.1 to -0.59 eV. This explains the high mobility of Au1-4 on graphene along the C-C bonds.

  • 35.
    Amft, Martin
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Skorodumova, Natalia V.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Catalytic activity of small MgO-supported Au clusters towards CO oxidation: A density functional study2010Inngår i: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 81, nr 19, s. 195443-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    In order to explain the experimentally found catalytic characteristics of Au1-4 /MgO (100) we have performed a comprehensive density functional study of these systems and their ability to (co)adsorb CO and O2 molecules. Starting from the carefully determined ground-state structures we have analyzed binding mechanisms, the influence of spin-orbit coupling, and charge redistributions in Au1-4 /MgO+CO (O2). Experimentally Au1,2 /MgO were found to be inactive under a mixed atmosphere. We show that O2 strongly binds to Au1 /MgO that prevents coadsorption. Although a catalytic reaction cycle towards CO oxidation, analogous to the gas phase reaction involving Au 2-, is energetically possible for Au2 /MgO, the cluster will get blocked by a strongly bound CO. On the other hand, the catalytic activity of Au3,4 /MgO could be explained by their ability to coadsorb CO and O2, hence indicating the occurrence of a Langmuir- Hinshelwood-type reaction mechanism for these clusters.

  • 36.
    Amft, Martin
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Skorodumova, Natalia V.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Does H2O improve the catalytic activity of Au1−4/MgO towards CO oxidation?2010Inngår i: Journal of Catalysis, ISSN 0021-9517, E-ISSN 1090-2694Artikkel i tidsskrift (Annet vitenskapelig)
  • 37.
    Amft, Martin
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Skorodumova, Natalia V.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    The relative stability of Au13 isomers and their potential for O2 dissociationManuskript (preprint) (Annet vitenskapelig)
  • 38.
    Amorim, Rodrigo G.
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori. Univ Fed Fluminense, Dept Fis, ICEx, Volta Redonda, RJ, Brazil..
    Rocha, Alexandre R.
    Univ Estadual Paulista, UNESP, Inst Fis Teor, Sao Paulo, Brazil..
    Scheicher, Ralph H.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Boosting DNA Recognition Sensitivity of Graphene Nanogaps through Nitrogen Edge Functionalization2016Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, nr 34, s. 19384-19388Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    One of the challenges for next generation DNA sequencing is to have a robust, stable, and reproducible nanodevice. In this work, we propose how to improve the sensing of DNA nucleobase using functionalized graphene nanogap as a solid state device. Two types of edge functionalization, namely, either hydrogen or nitrogen, were considered. We showed that, independent of species involved in the edge passivation, the highest-to-lowest order of the nucleobase transmissions is not altered, but the intensity is affected by several orders of magnitude. Our results show that nitrogen edge tends to p-dope graphene, and most importantly, it contributes with resonance states close to the Fermi level, which can be associated with the increased conductance. Finally, the translocation process of nucleobases passing through the nanogap was also investigated by varying their position from a certain height (from +3 to -3 angstrom) with respect to the graphene sheet to show that nitrogen-terminated sheets have enhanced sensitivity, as moving the nucleobase by approximately 1 angstrom reduces the conductance by up to 3 orders of magnitude.

  • 39.
    Amorim, Rodrigo G.
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Scheicher, Ralph H.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Silicene as a new potential DNA sequencing device2015Inngår i: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 26, nr 15, artikkel-id 154002Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Silicene, a hexagonal buckled 2D allotrope of silicon, shows potential as a platform for numerous new applications, and may allow for easier integration with existing silicon-based microelectronics than graphene. Here, we show that silicene could function as an electrical DNA sequencing device. We investigated the stability of this novel nano-bio system, its electronic properties and the pronounced effects on the transverse electronic transport, i.e., changes in the transmission and the conductance caused by adsorption of each nucleobase, explored by us through the non-equilibrium Green's function method. Intriguingly, despite the relatively weak interaction between nucleobases and silicene, significant changes in the transmittance at zero bias are predicted by us, in particular for the two nucleobases cytosine and guanine. Our findings suggest that silicene could be utilized as an integrated-circuit biosensor as part of a lab-on-a-chip device for DNA sequencing.

  • 40.
    Andersson, Magnus
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Investigations of domain-wall motion using atomistic spin dynamics2015Independent thesis Advanced level (professional degree), 20 poäng / 30 hpOppgave
    Abstract [en]

    In this thesis, current driven domain-wall motion is studied using atomistic simulations with the exchange coupling modeled by the Heisenberg Hamiltonian under the nearest-neighbor approximation. The investigations may be divided into two parts, each concerned with how different aspects of the systems affect the domain-wall motion. The first part deals with domain-wall width dependence of the velocity in a three dimensional geometry with simple cubic crystal structure and uniaxial anisotropy. Results from this part showed that the velocity has a minor domain-wall width dependence. For a fixed current density, the velocity increased with domain-wall width, though only from 61.5 a/ns to 64.5 a/ns as the domain-wall width was increased from 3 to 25 atoms.

    The second part of the investigations deals with phenomena involving mixed cubic and uniaxial anisotropy, the non-adiabaticity parameter as well as the geometry of the system. The discussion includes an account of how the spin-transfer and cubic anisotropy torques contribute to the motion for different values of the non-adiabaticity parameter. In comparing a one dimensional atomic chain and a three dimensional system with simple cubic crystal structure, but otherwise with the same material properties, results showed a difference in how the two systems responded to currents. This difference is not accounted for by the micromagnetic theory, and its origin was unable to be determined.

  • 41.
    Anikina, Ekaterina
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori. South Ural State Univ, Inst Nat Sci & Math, 76 Lenin Prospekt, Chelyabinsk 454080, Russia.
    Banerjee, Amitava
    KTH Royal Inst Technol, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden.
    Beskachko, Valery
    South Ural State Univ, Inst Nat Sci & Math, 76 Lenin Prospekt, Chelyabinsk 454080, Russia.
    Ahuja, Rajeev
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori. KTH Royal Inst Technol, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden.
    Li-Functionalized Carbon Nanotubes for Hydrogen Storage: Importance of Size Effects2019Inngår i: ACS APPLIED NANO MATERIALS, ISSN 2574-0970, Vol. 2, nr 5, s. 3021-3030Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We investigated Li-doped carbon nanotubes (CNTs) as a promising hydrogen storage media. In this computational model, we considered isolated lithium atom adsorbed on a CNT wall as an adsorption site for hydrogen. We focused on the influence of size effects on the structural and energetic characteristics of CNT(n,n)@Li+kH(2) complexes where n = 5, 7, 9; k = 1,..., 6; N, = 4, 5, 6 (N-c is translation length of CNT, expressed in terms of a number of CNT unit cells). We proved that modeled CNT length substantially influences internal sorption of Li and hydrogen on the narrow tube (5,5), which subsequently alters the adsorption energies of H-2 molecules and causes the deformation of the carbon framework. Moreover, the size effects are not pronounced in the case of external sorption for all considered CNT translation lengths and diameters. We have not observed any noticeable qualitative difference between internal and external hydrogen sorption in the nanotube wider than CNT(5,5). In the case of external adsorption on all considered nanotubes, doping with Li increases hydrogen adsorption energies of up to four H-2 molecules by 100 meV in comparison with pure CNTs. And the local density approximation estimations (similar to 250 meV/H-2) of adsorption energy on Li-decorated CNTs exceed the lowest requirement proposed by the U.S. Department of Energy (200 meV/H-2). In the case of internal sorption on Li-functionalized tubes, the generalized gradient approximation also gives hydrogen adsorption energies in the desired range of 200-600 meV/H-2. However, steric hindrances could prevent sufficient hydrogen uptakes (less than 2 wt % inside CNT(5,5)). We believe that our findings on the size effects are important for estimation of CNT's hydrogen storage properties.

  • 42.
    Anversa, Jonas
    et al.
    Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, RS, Brazil.;Fac Meridional, Escola Engn Civil, BR-99070220 Passo Fundo, RS, Brazil..
    Chakraborty, Sudip
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Piquini, Paulo
    Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, RS, Brazil..
    Ahuja, Rajeev
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden..
    High pressure driven superconducting critical temperature tuning in Sb2Se3 topological insulator2016Inngår i: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 108, nr 21, artikkel-id 212601Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    In this letter, we are reporting the change of superconducting critical temperature in Sb2Se3 topological insulator under the influence of an external hydrostatic pressure based on first principles electronic structure calculations coupled with Migdal-Eliashberg model. Experimentally, it was shown previously that Sb2Se3 was undergoing through a transition to a superconducting phase when subjected to a compressive pressure. Our results show that the critical temperature increases up to 6.15K under the pressure unto 40GPa and, subsequently, drops down until 70 GPa. Throughout this pressure range, the system is preserving the initial Pnma symmetry without any structural transformation. Our results suggest that the possible relevant mechanism behind the superconductivity in Sb2Se3 is primarily the electron-phonon coupling. Published by AIP Publishing.

  • 43.
    Aperis, Alex
    et al.
    Department of Physics, National Technical University of Athens, Athens, Greece.
    Kotetes, P.
    Varelogiannis, G.
    Oppeneer, Peter
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Small-q phonon-mediated unconventional superconductivity in the iron pnictides2011Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 83, nr 9, s. 092505-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We report self-consistent calculations of the gap symmetry for iron-based high-temperature superconductors using realistic small-q phonon-mediated pairing potentials and four-band energy dispersions. When both electron and hole Fermi surface pockets are present, we obtain the nodeless s± state that was first encountered in a spin-fluctuation mechanism picture. Nodal s± as well as other gap structures such as dx2−y2, s±+dx2−y2, and even a p-wave triplet state, are accessible upon doping within our phononic mechanism. Our results resolve the conflict between phase-sensitive experiments reporting a gap changing sign, attributed previously only to a nonphononic mechanism, and isotope effect measurements proving the involvement of phonons in the pairing.

  • 44.
    Aperis, Alex
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Maldonado, Pablo
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Oppeneer, Peter M.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Ab initio theory of magnetic-field-induced odd-frequency two-band superconductivity in MgB22015Inngår i: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 92, nr 5, artikkel-id 054516Artikkel i tidsskrift (Fagfellevurdert)
  • 45.
    Aperis, Alex
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Oppeneer, Peter M.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Multiband full-bandwidth anisotropic Eliashberg theory of interfacial electron-phonon coupling and high-Tc superconductivity in FeSe/SrTiO32018Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 97, artikkel-id 060501(R)Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We examine the impact of interfacial phonons on the superconducting state of FeSe/SrTiO3 developing a material's specific multiband, full bandwidth, and anisotropic Eliashberg theory for this system. Our self-consistent calculations highlight the importance of the interfacial electron-phonon interaction, which is hidden behind the seemingly weak-coupling constant λm=0.4, in mediating the high Tc, and explain other puzzling experimental observations, such as the s-wave symmetry and replica bands. We discover that the formation of replica bands has a Tc decreasing effect that is nevertheless compensated by deep Fermi-sea Cooper pairing which has a Tc enhancing effect. We predict a strong-coupling dip-hump signature in the tunneling spectra due to the interfacial coupling.

  • 46.
    Arapan, S.
    et al.
    VSB Tech Univ Ostrava, IT4Innovat, 17 Listopadu 15, CZ-70833 Ostrava, Czech Republic;Univ Burgos, Int Res Ctr Crit Raw Mat & Adv Ind Technol, ICCRAM, Burgos 09001, Spain.
    Nieves, P.
    Univ Burgos, Int Res Ctr Crit Raw Mat & Adv Ind Technol, ICCRAM, Burgos 09001, Spain.
    Cuesta-Lopez, S.
    Univ Burgos, Int Res Ctr Crit Raw Mat & Adv Ind Technol, ICCRAM, Burgos 09001, Spain;Int Ctr Adv Mat & Raw Mat Castilla & Leon, ICAMCyL, Leon 24492, Spain.
    Gusenbauer, M.
    Danube Univ Krems, Dept Integrated Sensor Syst, A-2700 Wiener Neustadt, Austria.
    Oezelt, H.
    Danube Univ Krems, Dept Integrated Sensor Syst, A-2700 Wiener Neustadt, Austria.
    Schrefl, T.
    Danube Univ Krems, Dept Integrated Sensor Syst, A-2700 Wiener Neustadt, Austria.
    Delczeg-Czirjak, Erna Krisztina
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Herper, Heike C.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Eriksson, Olle
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori. Orebro Univ, Sch Sci & Engn, SE-70182 Orebro, Sweden.
    Influence of antiphase boundary of the MnAl tau-phase on the energy product2019Inngår i: PHYSICAL REVIEW MATERIALS, ISSN 2475-9953, Vol. 3, nr 6, artikkel-id 064412Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    In this paper, we use a multiscale approach to describe a realistic model of a permanent magnet based on MnAl tau-phase and elucidate how the antiphase boundary defects present in this material affect the energy product. We show how the extrinsic properties of a microstructure depend on the intrinsic properties of a structure with defects by performing micromagnetic simulations. For an accurate estimation of the energy product of a realistic permanent magnet based on the MnAl tau-phase with antiphase boundaries, we quantify exchange interaction strength across the antiphase boundary defect with a simple approach derived from first-principles calculations. These two types of calculations, performed at different scales, are linked via atomistic spin-dynamics simulations.

  • 47.
    Arapan, Sergiu
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Ahuja, Rajeev
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    High-pressure phase transformations in carbonates2010Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, nr 18, s. 184115-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    High-pressure phase transitions sequences in CaCO3, SrCO3, and BaCO3 are studied by first-principle electronic structure calculations. Each of the carbonates undergoes the aragonite to postaragonite phase transition with pressure in agreement with the experimental observation of Ono et al. However, the postaragonite to post-postaragonite phase transition, predicted by Oganov et al. and later observed in CaCO3, is unlikely to occur in SrCO3 and BaCO3. Hence, the concept that isostructural compounds will exhibit the same type of pressure-induced phase transitions has limitations. A change of the hybridization of the carbon atom from sp(2) to sp(3) within the Pmcn phase occurs in each of compounds, thus the carbonates are likely to transform at very high pressure to structures with tetrahedral CO4-4 carbonate group.

  • 48. Arapan, Sergiu
    et al.
    Simak, Sergei I.
    Skorodumova, Natalia V.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Volume-dependent electron localization in ceria2015Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 91, nr 12, artikkel-id 125108Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We have performed a numerical study of the process of electron localization in reduced ceria. Our results show that different localized charge distributions can be attained in a bulk system by varying the lattice parameter. We demonstrate that the effect of electron localization is mainly determined by lattice relaxation and an accurate account for the effects of electronic correlation is necessary to achieve localized charge distribution.

  • 49.
    Araujo, Carlos Moyses
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Nagar, Sandeep
    Ramzan, Muhammad
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Shukla, R.
    Jayakumar, O. D.
    Tyagi, A. K.
    Liu, Yi-Sheng
    Chen, Jeng-Lung
    Glans, Per-Anders
    Chang, Chinglin
    Blomqvist, Andreas
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Lizárraga, Raquel
    Holmstrom, Erik
    Belova, Lyubov
    Guo, Jinghua
    Ahuja, Rajeev
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori. Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), SE-100 44 Stockholm, Sweden.
    Rao, K. V.
    Disorder-induced Room Temperature Ferromagnetism in Glassy Chromites2014Inngår i: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 4, s. 4686-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We report an unusual robust ferromagnetic order above room temperature upon amorphization of perovskite [YCrO3] in pulsed laser deposited thin films. This is contrary to the usual expected formation of a spin glass magnetic state in the resulting disordered structure. To understand the underlying physics of this phenomenon, we combine advanced spectroscopic techniques and first-principles calculations. We find that the observed order-disorder transformation is accompanied by an insulator-metal transition arising from a wide distribution of Cr-O-Cr bond angles and the consequent metallization through free carriers. Similar results also found in YbCrO3-films suggest that the observed phenomenon is more general and should, in principle, apply to a wider range of oxide systems. The ability to tailor ferromagnetic order above room temperature in oxide materials opens up many possibilities for novel technological applications of this counter intuitive effect.

  • 50.
    Araujo, Rafael B.
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
    Ahuja, Rajeev
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori. Royal Inst Technol KTH, Appl Mat Phys, Dept Mat & Engn, S-10044 Stockholm, Sweden..
    Evaluating bulk Nb2O2F3 for Li-battery electrode applications2016Inngår i: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 18, nr 5, s. 3530-3535Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    This investigation has the primary objective of elucidating the lithium intercalation process in the crystal structure of a new niobium oxyfluoride compound Nb2O2F3. The framework of the density functional theory was applied in a generalized gradient approximation together with the hybrid functional method. It is revealed that lithium atoms intercalate in this material in a maximum concentration of one Li atom per formula unit forming LiNb2O2F3. Moreover, octahedral positions in between the layers of Nb-O-F appear as the Li preferred occupancy resulting in a structural volume expansion of only 5%. Electronic structure evolution with the insertion of lithium displays a transformation from semi-conductor to metal when half of the lithium atoms are added. This transformation occurs due to a symmetry break induced by the transition from the + 8 to + 7 oxidation state of half of the Nb2 dimers. Then, after full lithiation the symmetry is recovered and the material becomes a semiconductor again with a band gap amounting to 1 eV. The evaluated average deintercalation potential reaches 1.29 V vs. Li/Li+ with activation energy for lithium ion migration of 0.79 eV. The computed low potential of the redox reaction Nb-2(8+) to Nb-2(7+) includes niobium oxyfluoride in the map of possible materials for the anode application of Li-ion batteries.

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