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  • 301.
    Bartkowiak, M
    et al.
    University of Trondheim, Norway.
    Münger, Peter
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics.
    Chao, Kuong-An
    University of Trondheim, Norway.
    High-Density Expansion for the Spinless Fermion Model III: Green-Functions1990In: International Journal of Modern Physics B, ISSN 0217-9792, Vol. 4, no 13, p. 2025-2040Article in journal (Refereed)
    Abstract [en]

    The single-particle electron Green's function and the charge-fluctuation Green's function for the spin-polarized fermion lattice gas are calculated within the framework of the high-density expansion up to the first order in 1/z. Violation of some conditions of consistency of diagrammatic perturbation expansion approximation schemes are discussed. Relations between the Green's functions and corresponding approximate free energy are established. Two kinds of approximations for Green's functions for the charge ordered phase are constructed and applied to determine the band structure of the spinless fermion model. The Green's functions for the nonordered phase are used to study the phase diagram of the model for finite temperatures and arbitrary band filling.

     

  • 302.
    Bartosik, M.
    et al.
    TU Wien, Austria.
    Keckes, J.
    University of Leoben, Austria.
    Persson, Per O A
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Riedl, H.
    TU Wien, Austria.
    Mayrhofer, P. H.
    TU Wien, Austria.
    Interface controlled microstructure evolution in nanolayered thin films2016In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 123, p. 13-16Article in journal (Refereed)
    Abstract [en]

    X-ray nano-diffraction and transmission electron microscopy were conducted along the thickness of a similar to 4 pm thick CrN/AlN multilayer with continuously increasing AlN layer thicknesses from similar to 1 to 15 nm on similar to 7 nm thick CrN template layers. The experiments reveal coherent growth, large columnar grains extending over several (bi-)layers for thin AlN layer thicknesses below similar to 4 nm. Above similar to 4 nm, the nucleation of the thermodynamically stable wurtzite structured AlN is favored, leading to coherency breakdown and reduction of the overall strains, disrupting the columnar microstructure and limiting the maximum grain size in film growth direction to the layer thickness. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd.

  • 303.
    Barwal, Vineet
    et al.
    Indian Inst Technol Delhi, Dept Phys, Thin Film Lab, New Delhi 110016, India..
    Husain, Sajid
    Indian Inst Technol Delhi, Dept Phys, Thin Film Lab, New Delhi 110016, India..
    Behera, Nilamani
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics. Indian Inst Technol Delhi, Dept Phys, Thin Film Lab, New Delhi 110016, India..
    Goyat, Ekta
    Indian Inst Technol Delhi, Dept Phys, Thin Film Lab, New Delhi 110016, India..
    Chaudhary, Sujeet
    Indian Inst Technol Delhi, Dept Phys, Thin Film Lab, New Delhi 110016, India..
    Growth dependent magnetization reversal in Co2MnAl full Heusler alloy thin films2018In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 123, no 5, article id 053901Article in journal (Refereed)
    Abstract [en]

    Angular dependent magnetization reversal has been investigated in Co2MnAl (CMA) full Heusler alloy thin films grown on Si(100) at different growth temperatures (T-s) by DC-magnetron sputtering. An M-shaped curve is observed in the in-plane angular (0 degrees-360 degrees) dependent coercivity (ADC) by magneto-optical Kerr effect measurements. The dependence of the magnetization reversal on Ts is investigated in detail to bring out the structure-property correlation with regards to ADC in these polycrystalline CMA thin films. This magnetization reversal (M-shaped ADC behavior) is well described by the two-phase model, which is a combination of Kondorsky (domain wall motion) and Stoner Wohlfarth (coherent rotation) models. In this model, magnetization reversal starts with depinning of domain walls, with their gradual displacement explained by the Kondorsky model, and at a higher field (when the domain walls merge), the system follows coherent rotation before reaching its saturation following the Stoner Wohlfarth model. Further, the analysis of angular dependent squareness ratio (M-r/M-s) indicates that our films clearly exhibited twofold uniaxial anisotropy, which is related to self-steering effect arising due to the obliquely incident flux during the film-growth.

  • 304.
    Barzegar, Hamid Reza
    et al.
    Umeå University, Faculty of Science and Technology, Department of Physics. Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
    Gracia Espino, Eduardo
    Umeå University, Faculty of Science and Technology, Department of Physics. Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Wågberg, Thomas
    Umeå University, Faculty of Science and Technology, Department of Physics.
    C60/Collapsed Carbon Nanotube Hybrids: A Variant of Peapods2015In: Nano letters (Print), ISSN 1530-6984, E-ISSN 1530-6992, Vol. 15, no 2, p. 829-834Article in journal (Refereed)
    Abstract [en]

    We examine a variant of so-called carbon nanotube peapods by packing C60 molecules inside the open edge ducts of collapsed carbon nanotubes. C60 insertion is accomplished through a facile single-step solution-based process. Theoretical modeling is used to evaluate favorable low-energy structural configurations. Overfilling of the collapsed tubes allows infiltration of C60 over the full cross-section of the tubes and consequent partial or complete reinflation, yielding few-wall, large diameter cylindrical nanotubes packed with crystalline C60 solid cores.

  • 305.
    Barzegar, Hamid Reza
    et al.
    Umeå University, Faculty of Science and Technology, Department of Physics. Department of Physics, University of California, Berkeley, California 94720, United States ‡ Department of Physics, Umeå University, SE-901 87 Umeå, Sweden § Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States ∥ Kavli Energy NanoSciences Institute at the University of California, Berkeley and the Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
    Larsen, Christian
    Umeå University, Faculty of Science and Technology, Department of Physics.
    Boulanger, Nicolas
    Umeå University, Faculty of Science and Technology, Department of Physics.
    Zettl, Alex
    Department of Physics, University of California, Berkeley, California 94720, United States.
    Edman, Ludvig
    Umeå University, Faculty of Science and Technology, Department of Physics.
    Wågberg, Thomas
    Umeå University, Faculty of Science and Technology, Department of Physics.
    Self-assembled PCBM nanosheets: a facile route to electronic layer-on-Layer heterostructures2018In: Nano letters (Print), ISSN 1530-6984, E-ISSN 1530-6992, Vol. 18, no 2, p. 1442-1447Article in journal (Refereed)
    Abstract [en]

    We report on the self-assembly of semicrystalline [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) nanosheets at the interface between a hydrophobic solvent and water, and utilize this opportunity for the realization of electronically active organic/organic molecular heterostructures. The self-assembled PCBM nanosheets can feature a lateral size of >1 cm2 and be transferred from the water surface to both hydrophobic and hydrophilic surfaces using facile transfer techniques. We employ a transferred single PCBM nanosheet as the active material in a field-effect transistor (FET) and verify semiconductor function by a measured electron mobility of 1.2 × 10–2 cm2 V–1 s–1 and an on–off ratio of ∼1 × 104. We further fabricate a planar organic/organic heterostructure with the p-type organic semiconductor poly(3-hexylthiophene-2,5-diyl) as the bottom layer and the n-type PCBM nanosheet as the top layer and demonstrate ambipolar FET operation with an electron mobility of 8.7 × 10–4 cm2 V–1 s–1 and a hole mobility of 3.1 × 10–4 cm2V–1 s–1.

  • 306.
    Barzegar, Hamid Reza
    et al.
    Umeå University, Faculty of Science and Technology, Department of Physics. Department of Physics, University of California, Berkeley, USA.
    Pham, Thang
    Talyzin, Alexandr V.
    Zettl, Alex
    Synthesis of graphene nanoribbons inside boron nitride nanotubes2016In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 253, no 12, p. 2377-2379Article in journal (Refereed)
    Abstract [en]

    We report on bottom-up synthesis of graphene nanoribbons inside boron nitride nanotubes, using coronene molecules as building blocks. The synthesized ribbons are one or two coronene molecules wide, depending on the diameter of the host nanotube. The encapsulated carbon nanostructures can be eliminated from the inner cavity of the filled boron nitride nanotube via oxidation without any damage to the nanotube structure.

  • 307.
    Barzegar, Hamid Reza
    et al.
    Umeå University, Faculty of Science and Technology, Department of Physics. Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA; Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA; Univ Calif Berkeley, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA; Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
    Yan, Aiming
    Coh, Sinisa
    Gracia-Espino, Eduardo
    Umeå University, Faculty of Science and Technology, Department of Physics.
    Dunn, Gabriel
    Wågberg, Thomas
    Umeå University, Faculty of Science and Technology, Department of Physics.
    Louie, Steven G.
    Cohen, Marvin L.
    Zettl, Alex
    Electrostatically Driven Nanoballoon Actuator2016In: Nano letters (Print), ISSN 1530-6984, E-ISSN 1530-6992, Vol. 16, no 11, p. 6787-6791Article in journal (Refereed)
    Abstract [en]

    We demonstrate an inflatable nanoballoon actuator based on geometrical transitions between the inflated (cylindrical) and collapsed (flattened) forms of a carbon nanotube. In situ transmission electron microscopy experiments employing a nanoelectromechanical manipulator show that a collapsed carbon nanotube can be reinflated by electrically charging the nanotube, thus realizing an electrostatically driven nanoballoon actuator. We find that the tube actuator can be reliably cycled with only modest control voltages (few volts) with no apparent wear or fatigue. A complementary theoretical analysis identifies critical parameters for nanotube nanoballoon actuation.

  • 308.
    Barzegar, HamidReza
    Umeå University, Faculty of Science and Technology, Department of Physics.
    Synthesis and Characterization of Carbon Based One-Dimensional Structures: Tuning Physical and Chemical Properties2015Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Carbon nanostructures have been extensively used in different applications; ranging from electronic and optoelectronic devices to energy conversion. The interest stems from the fact that covalently bonded carbon atoms can form a wide variety of structures with zero-, one- and two-dimensional configuration with different physical properties. For instance, while fullerene molecules (zero-dimensional carbon structures) realize semiconductor behavior, two-dimensional graphene shows metallic behavior with exceptional electron mobility. Moreover the possibility to even further tune these fascinating properties by means of doping, chemical modification and combining carbon based sub-classes into new hybrid structures make the carbon nanostructure even more interesting for practical application. 

    This thesis focuses on synthesizing SWCNT and different C60 one-dimensional structures as well as tuning their properties by means of different chemical and structural modification. The purpose of the study is to have better understanding of the synthesis and modification techniques, which opens for better control over the properties of the product for desired applications.

    In this thesis carbon nanotubes (CNTs) are grown by chemical vapor deposition (CVD) on iron/cobalt catalyst particles. The effect of catalyst particle size on the diameter of the grown CNTs is systematically studied and in the case of SWCNTs it is shown that the chirality distribution of the grown SWCNTs can be tuned by altering the catalyst particle composition. In further experiments, incorporation of the nitrogen atoms in SWCNTs structures is examined. A correlation between experimental characterization techniques and theoretical calculation enable for precise analysis of different types of nitrogen configuration in SWCNTs structure and in particular their effect on growth termination and electronic properties of SWCNTs are studied.

    C60 one-dimensional structures are grown through a solution based method known as Liquid-liquid interfacial precipitation (LLIP). By controlling the crystal seed formation at the early stage of the growth the morphology and size of the grown C60 one-dimensional structures where tuned from nanorods to large diameter rods and tubes. We further introduce a facile solution-based method to photo-polymerize the as-grown C60 nanorods, and show that such a method crates a polymeric C60 shell around the nanorods. The polymeric C60 shell exhibits high stability against common hydrophobic C60 solvents, which makes the photo-polymerized nanorods ideal for further solution-based processing. This is practically shown by decoration of both as grown and photo-polymerized nanorods by palladium nanoparticles and comparison between their electrochemical activities. The electrical properties of the C60 nanorods are also examined by utilizing a field effect transistor geometry comprising different C60 nanorods.

    In the last part of the study a variant of CNT is synthesized in which large diameter, few-walled CNTs spontaneously transform to a collapsed ribbon shape structure, the so called collapsed carbon nanotube (CCNT). By inserting C60 molecules into the duct edges of CCNT a new hybrid structure comprising C60 molecules and CCNT is synthesized and characterized. A further C60 insertion lead to reinflation of CCNTs, which eventually form few-walled CNT completely filled with C60 molecules.

  • 309. Basylko, S. A.
    et al.
    Lundow, Per-Håkan
    Condensed Matter Theory, Department of Theoretical Physics, AlbaNova University Center, KTH.
    Rosengren, A.
    One-dimensional Kondo lattice model studied through numerical diagonalization2008In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, no 7, article id 073103Article in journal (Refereed)
    Abstract [en]

    The one-dimensional Kondo lattice model is studied by means of the numerical diagonalization method. By using massively parallel computations, we were able to study lattices large enough to obtain convergent results for electron densities n <= 2/3. For such densities, an additional ferromagnetic region is found inside the paramagnetic phase. Also, a region is found where the localized spins participate in the low-energy dynamics together with the conduction electrons, thus resulting in a large Fermi surface. These results are an independent confirmation of previous density matrix renormalization group results.

  • 310.
    Batista dos Santos, Renato
    et al.
    Institute Federal Baiano, Brazil.
    de Brito Mota, Fernando
    University of Federal Bahia, Brazil.
    Rivelino, Roberto
    University of Federal Bahia, Brazil.
    Gueorguiev, Gueorgui Kostov
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Electric-Field Control of Spin-Polarization and Semiconductor-to-Metal Transition in Carbon-Atom-Chain Devices2017In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 46, p. 26125-26132Article in journal (Refereed)
    Abstract [en]

    We propose hybrid molecular systems containing small carbon atomic chains interconnected by graphene-like flakes, theoretically predicted as true energy minima, as low-dimensional structures that may be useful in electronic devices at the limit of the atomic miniaturization. The effects of an external electric field applied along the direction of the carbon chains indicate that it is possible to control energy gap and spin polarization with sufficiently high strength, within the limit of the structural restoring of the systems. In this sense, by applying electric fields with magnitudes in the 1-5 V/nm range, we obtain semiconductor-to-metallic transitions for all odd-numbered carbon-chain systems proposed here. Furthermore, high-spin-to-low-spin transitions are determined for these systems as a function of the electric-field magnitude. In the case of the even-numbered carbon-chain systems, the overall electric field effect is pushing electron density near the Fermi level, leading to a gapless or metallic regime at 3.0 V/nm. An electric-field control of the spin-polarization of these latter systems is only achieved by doping the extremities of the graphene-like terminations with sulfur atoms. This finding, however, is beneficial for applications of these systems in spin controlled carbon-based devices connected by gold electrodes, even in the presence of a weak spin-orbit coupling.

    The full text will be freely available from 2018-11-01 16:44
  • 311.
    Battiato, M.
    et al.
    Nanyang Technol Univ, Singapore; Tech Univ Wien, Austria.
    Minar, J.
    Univ West Bohemia, Czech Republic.
    Wang, Weimin
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Ndiaye, W.
    Univ Cergy Pontoise, France.
    Richter, M. C.
    Univ Cergy Pontoise, France; CEA Saclay, France.
    Heckmann, O.
    Univ Cergy Pontoise, France; CEA Saclay, France.
    Mariot, J. -M.
    Sorbonne Univ, France; Synchrotron SOLEIL, France.
    Parmigiani, F.
    Univ Trieste, Italy; Elettra Sincrotrone Trieste SCpA, Italy; Univ Cologne, Germany.
    Hricovini, K.
    Univ Cergy Pontoise, France; CEA Saclay, France.
    Cacho, C.
    Diamond Light Source, England; Rutherford Appleton Lab, England.
    Distinctive Picosecond Spin Polarization Dynamics in Bulk Half Metals2018In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 121, no 7, article id 077205Article in journal (Refereed)
    Abstract [en]

    Femtosecond laser excitations in half-metal (HM) compounds are theoretically predicted to induce an exotic picosecond spin dynamics. In particular, conversely to what is observed in conventional metals and semiconductors, the thermalization process in HMs leads to a long living partially thermalized configuration characterized by three Fermi-Dirac distributions for the minority, majority conduction, and majority valence electrons, respectively. Remarkably, these distributions have the same temperature but different chemical potentials. This unusual thermodynamic state is causing a persistent nonequilibrium spin polarization only well above the Fermi energy. Femtosecond spin dynamics experiments performed on Fe3O4 by time- and spin-resolved photoelectron spectroscopy support our model. Furthermore, the spin polarization response proves to be very robust and it can be adopted to selectively test the bulk HM character in a wide range of compounds.

  • 312.
    Battiato, Marco
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Superdiffusive Spin Transport and Ultrafast Magnetization Dynamics: Femtosecond spin transport as the route to ultrafast spintronics2013Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    The debate over the origin of the ultrafast demagnetization has been intensively active for the past 16 years. Several microscopic mechanisms have been proposed but none has managed so far to provide direct and incontrovertible evidences of their validity. In this context I have proposed an approach based on spin dependent electron superdiffusion as the driver of the ultrafast demagnetization.

    Excited electrons and holes in the ferromagnetic metal start diffusing after the absorption of the laser photons. Being the material ferromagnetic, the majority and minority spin channels occupy very different bands. It is then not surprising that transport properties are strongly spin dependent. In most of the ferromagnetic metals, majority spin excited electrons have better transport properties than minority ones. The effect is that majority carriers are more efficient in leaving the area irradiated by the laser, triggering a net spin transport.

    Recent experimental findings are revolutionising the field by being incompatible with previously proposed models and showing uncontrovertibly the sign of spin superdiffusion.

    We have shown that spin diffusing away from a layer undergoing ultrafast demagnetization can be used to create an ultrafast increase of magnetization in a neighboring magnetic layer. We have also shown that optical excitation is not a prerequisite for the ultrafast demagnetization and that excited electrons superdiffusing from a non-magnetic substrate can trigger the demagnetization. Finally we have shown that it is possible to control the time shape of the spin currents created and developed a technique to detect directly spin currents in a contact-less way. 

    The impact of these new discoveries goes beyond the solution of the mystery of ultrafast demagnetization. It shows how spin information can be, not only manipulated, as shown 16 years ago, but most importantly transferred at unprecedented speeds. This new discovery lays the basis for a full femtosecond spintronics.

  • 313.
    Baykal, A.
    et al.
    Fatih Univ, Istanbul, Turkey.
    Toprak, M. S.
    KTH, School of Information and Communication Technology (ICT), Material Physics, Functional Materials, FNM.
    Durmus, Z.
    Fatih Univ, Istanbul, Turkey.
    Senel, M.
    Fatih Univ, Istanbul, Turkey.
    Sozeri, H.
    Natl Metrol Inst, Gebze, Kocaeli, Turkey.
    Demir, A.
    Fatih Univ, Istanbul, Turkey.
    Synthesis and Characterization of Dendrimer-Encapsulated Iron and Iron-Oxide Nanoparticles2012In: JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, ISSN 1557-1939, Vol. 25, no 5, p. 1541-1549Article in journal (Refereed)
    Abstract [en]

    In this paper, a series of iron (Fe) containing nanoparticles were prepared by employing PAMAM (Poly(amidoamine), dendrimers with different generations (G0-G3) as templates and sodium borohydride as a reducing agent. The products have been characterized by TEM, FT-IR, XRD, VSM, TGA, and XPS. XRD analysis reveal low crystallinity of formed particles within the dendrimers, however, crystallinity of the nanoparticles was observed to increase with increasing generation of dendrimers. Dominant phases were determined as magnetite (Fe3O4 or maghemite, gamma-Fe2O3). XPS analysis revealed the chemical composition of nanoparticles as iron oxide which indicated the oxidation of Fe species subsequent to the reduction process, in agreement with XRD analysis. The magnetization curves have superparamagnetic nonhysteretic characteristic at lower fields and with nonsaturation characteristic at high fields. Magnetic evaluation of samples with the 20:1 molar ratio of Fe:PAMAM showed decreasing superparamagnetic character and decreasing saturation magnetisation with increasing generation of dendrimers.

  • 314.
    Baykov, Vitaly
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Jerlerud Perez, Rosa
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Sundman, Bo
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Computational Thermodynamics.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Structural stability of intermetallic phases in the Zr-Sn system2006In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 55, no 5, p. 485-488Article in journal (Refereed)
    Abstract [en]

    A thermodynamic description of the intermetallic compounds in the Zr-Sn binary system has been obtained using total energy calculations by means of the Vienna ab initio simulation package. Our calculations show that hexagonal compounds Zr5Sn4 and Zr5Sn3 are the most stable phases in the Zr-Sn binary system. Their high stability is found to be due to hybridization of the Sn 5p with Zr 4d electronic states. Based on the calculated energies, the conclusion is made that Zr substitution on the Sri sites takes place in the Zr4Sn phase, which accounts for the unusual stoichiometry of this Cr3Si structure type compound.

  • 315.
    Baykov, Vitaly
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Diffusion of Interstitial Mn in the Dilute Magnetic Semiconductor (Ga,Mn)As: The Effect of a Charge State2008In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 101, no 17, p. 177204-Article in journal (Refereed)
    Abstract [en]

    Migration barriers for diffusion of interstitial Mn in the dilute magnetic semiconductor (Ga,Mn)As are studied using first-principles calculations. The diffusion pathway goes through two types of interstitial sites: As coordinated and Ga coordinated. The energy profile along the path is found to depend on the ratio of concentrations between substitutional and interstitial Mn in GaAs. Two regions of distinctly different behavior, corresponding to n-type and p-type (Ga,Mn)As, are identified. The difference in mobility is a reflection of the change in the charge state of Mn interstitials (double donors) that occurs in the presence of substitutional Mn impurities (acceptors). In addition, substitutional Mn impurities are shown to act as traps for interstitial Mn. The effective migration barrier for the positively doubly charged Mn interstitials in p-type (Ga,Mn)As is estimated to vary from 0.55 to about 0.95 eV.

  • 316.
    Baym, Gordon
    et al.
    Univ Illinois, Dept Phys, Urbana, IL, USA.
    Beck, D. H.
    Niels Bohr Inst, Niels Bohr Int Acad, Copenhagen O, Denmark.
    Pethick, Christopher
    Stockholm University, Nordic Institute for Theoretical Physics (Nordita). Niels Bohr Inst, Niels Bohr Int Acad, Copenhagen , Denmark.
    Transport in very dilute solutions of He-3 in superfluid He-42013In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 88, no 1, p. 014512-Article in journal (Refereed)
    Abstract [en]

    Motivated by a proposed experimental search for the electric dipole moment of the neutron (nEDM) utilizing neutron-He-3 capture in a dilute solution of He-3 in superfluid He-4, we derive the transport properties of dilute solutions in the regime where the He-3 are classically distributed and rapid He-3-He-3 scatterings keep the He-3 in equilibrium. Our microscopic framework takes into account phonon-phonon, phonon-He-3, and He-3-He-3 scatterings. We then apply these calculations to measurements by Rosenbaum et al. [J. Low Temp. Phys. 16, 131 (1974)] and by Lamoreaux et al. [Europhys. Lett. 58, 718 (2002)] of dilute solutions in the presence of a heat flow. We find satisfactory agreement of theory with the data, serving to confirm our understanding of the microscopics of the helium in the future nEDM experiment.

  • 317.
    Bayrak Pehlivan, Ilknur
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Granqvist, Claes-Göran
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Georén, Peter
    Marsal, R.
    Niklasson, Gunnar A.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Influence of SiO2 nanoparticles on ionic conductivity of PEI-LiTFSI electrolytes2011Conference paper (Refereed)
  • 318.
    Bayrak Pehlivan, Ilknur
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Granqvist, Claes-Göran
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Marsal, R.
    Georén, Peter
    Niklasson, Gunnar A.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Optical properties of PEI-LiTFSI polymer electrolytes with added SiO2 nanoparticles2011Conference paper (Refereed)
  • 319.
    Bayrak Pehlivan, Ilknur
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Granqvist, Claes-Göran
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Niklasson, Gunnar A.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Comparison of optical and electrical properties of PEI-LiTFSI polymer electrolytes with added SiO2 or In2O3:Sn nanoparticles2012In: XIII International Symposium on Polymer Electrolytes, 2012, p. 156-Conference paper (Refereed)
  • 320.
    Bayrak Pehlivan, Ilknur
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Marsal, R.
    Georén, Peter
    Granqvist, Claes-Göran
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Niklasson, Gunnar A.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Characterization and Modeling of Poly (ethylene imine)-LiTFSI Polymer Electrolytes2011Other (Other academic)
  • 321.
    Bayrak Pehlivan, Ilknur
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Marsal, Roser
    ChromoGenics AB.
    Pehlivan, Esat
    ChromoGenics AB.
    Runnerstrom, E. L.
    Milliron, D. J.
    Granqvist, Claes-Göran
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Niklasson, Gunnar A.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Electrochromic device application of PEI:LiTFSI-based polymer electrolytes with added SiO2 and In2O3:Sn nanoparticles.2012In: IME-10. Tenth International meeting on Electrochromism, Holland, MI USA, August 12-16, 2012., 2012, p. 8-Conference paper (Refereed)
  • 322.
    Bayrak Pehlivan, Ilknur
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Runnerstrom, E.
    Milliron, D.J.
    Granqvist, Claes-Göran
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Niklasson, Gunnar A.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Near-infrared absorption in PEI-LiTFSI polymer electrolytes with added nanoparticles2012In: 2nd International Advances in Applied Physics and Materials Science Congress (2012) Antalya, Turkey, 2012Conference paper (Refereed)
  • 323.
    BECKMAN, O
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    LUNDGREN, L
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    NORDBLAD, P
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    SANDLUND, L
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    SVEDLINDH, P
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    LUNDSTROM, T
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    RUNDQVIST, S
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    SPECIFIC-HEAT AND MAGNETIC-SUSCEPTIBILITY OF SINGLE-PHASE YBA2CU3O71987In: Physics Letters A, ISSN 0375-9601, E-ISSN 1873-2429, Vol. 125, p. 425-428Article in journal (Refereed)
  • 324.
    BECKMAN, O
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    LUNDGREN, L
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    NORDBLAD, P
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    SVEDLINDH, P
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    TORNE, A
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    ANDERSSON, Y
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    RUNDQVIST, S
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
    SPECIFIC-HEAT OF THE FERROMAGNET FE2P1982In: Physica scripta. T, ISSN 0281-1847, Vol. 25, p. 679-681Article in journal (Refereed)
  • 325.
    Behera, Nilamani
    et al.
    Thin Film Laboratory, Department of Physics, Indian Institute of Technology Delhi, New Delhi 110016, India.
    Kumar, Ankit
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Pandya, Dinesh K.
    Thin Film Laboratory, Department of Physics, Indian Institute of Technology Delhi, New Delhi 110016, India.
    Chaudhary, Sujeet
    Thin Film Laboratory, Department of Physics, Indian Institute of Technology Delhi, New Delhi 110016, India.
    Anisotropic magnetic damping studies in β-Ta/2D-epitaxial-Py bilayers2017In: Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, E-ISSN 1873-4766, Vol. 444, p. 256-262Article in journal (Refereed)
    Abstract [en]

    We report on the anisotropy of the effective damping (αeff) in the sputtered β-Ta(6 nm)/2D-epitaxial-Py(tPy = 3–10 nm) bilayers. In-plane field orientation dependent FMR measurements revealed a prominent anisotropy in αeff, which is ascribed to the spin wave induced spin pumping from Py to β-Ta in β-Ta/epi-Py system. The results especially suggest that at lower tPy a relatively larger αeff and its anisotropic nature are present in β-Ta/epi-Py bilayers as compared to bare epi-Py, which are unlikely at higher tPy. This is possibly due to both spin pumping which stems from in-plane spin waves associated with two magnon scattering mechanism and interface induced anisotropy from heavy metals like β-Ta at β-Ta/Py interface. The in-plane Hr vs. φ reveals clear anisotropy behavior at tPy ≤ 4 nm.

  • 326. Beinik, Igor
    et al.
    Hellström, Matti
    Jensen, Thomas
    Broqvist, Peter
    Lauritsen, Jeppe
    Cu wets the polar ZnO(0001)-Zn surface because of interaction with subsurface defectsArticle in journal (Refereed)
  • 327. Beiuseanu, F.
    et al.
    Horea, C.
    Macocian, E. -V
    Jurcut, T.
    Vitos, Levente
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Chioncel, L.
    Absence of half-metallicity in defect-free digital magnetic heterostructures delta-doped with Cr and Mn2011In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 83, no 12, p. 125107-Article in journal (Refereed)
    Abstract [en]

    We present the results of combined density functional and many-body calculations of the electronic and magnetic properties of the defect-free digital ferromagnetic heterostructures obtained by doping GaAs with Cr and Mn. While the local-density approximation +U predicts half-metallicity in these defect-free delta-doped heterostructures, we demonstrate that local many-body correlations captured by dynamical mean-field theory induce within the minority-spin channel nonquasiparticle states just above E-F. As a consequence of the existence of these many-body states the half-metallic gap is closed and the carriers' spin polarization is significantly reduced. Below the Fermi level the minority-spin highest valence states are found to localize more on the GaAs layers, being independent of the type of electronic correlations considered. Thus, our results confirm the confinement of carriers in these delta-doped heterostructures, having a spin polarization that follows a different temperature dependence than the magnetization. We suggest that polarized hot-electron photoluminescence experiments might uncover evidence for the existence of many-body states within the minority-spin channel and elucidate their finite-temperature behavior.

  • 328.
    Bekaert, J.
    et al.
    Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.
    Aperis, Alex
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Partoens, B.
    Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.
    Oppeneer, Peter M.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Milosevic, M. V.
    Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.
    Advanced first-principles theory of superconductivity including both lattice vibrations and spin fluctuations: The case of FeB42018In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 97, no 1, article id 014503Article in journal (Refereed)
    Abstract [en]

    We present an advanced method to study spin fluctuations in superconductors quantitatively and entirely fromfirst principles. This method can be generally applied to materials where electron-phonon coupling and spinfluctuations coexist. We employ it here to examine the recently synthesized superconductor iron tetraboride(FeB4) with experimentalTc∼2.4K[H.Gouet al.,Phys.Rev.Lett.111,157002(2013)]. We prove thatFeB4is particularly prone to ferromagnetic spin fluctuations due to the presence of iron, resulting in a largeStoner interaction strength,I=1.5 eV, as calculated from first principles. The other important factor is itsFermi surface that consists of three separate sheets, among which two are nested ellipsoids. The resultingsusceptibility has a ferromagnetic peak aroundq=0, from which we calculated the repulsive interaction betweenCooper pair electrons using the random phase approximation. Subsequently, we combined the electron-phononinteraction calculated from first principles with the spin fluctuation interaction in fully anisotropic Eliashbergtheory calculations. We show that the resulting superconducting gap spectrum is conventional, yet very stronglydepleted due to coupling to the spin fluctuations. The critical temperature decreases from Tc=41 K, if they arenot taken into account, toTc=1.7 K, in good agreement with the experimental value.

  • 329. Bekaert, J.
    et al.
    Aperis, Alex
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Partoens, B.
    Oppeneer, Peter M.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Milošević, M. V.
    Evolution of multigap superconductivity in the atomically thin limit: Strain-enhanced three-gap superconductivity in monolayer MgB22017In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 96, article id 094510Article in journal (Refereed)
  • 330.
    Bekaert, J.
    et al.
    Univ Antwerp, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.
    Bignardi, L.
    Univ Groningen, Zernike Inst Adv Mat, Nijenborgh 4, NL-9747 AG Groningen, Netherlands.; Elettra Sincrotrone Trieste, Str Statale 14 Km 163-5, I-34149 Trieste, Italy.
    Aperis, Alex
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    van Abswoude, P.
    Univ Groningen, Zernike Inst Adv Mat, Nijenborgh 4, NL-9747 AG Groningen, Netherlands.
    Mattevi, C.
    IOM CNR, Lab TASC, Str Statale 14 Km 163-5, I-34149 Trieste, Italy.; Imperial Coll London, Dept Mat, Exhibit Rd, London SW7 2AZ, England.
    Gorovikov, S.
    Elettra Sincrotrone Trieste, Str Statale 14 Km 163-5, I-34149 Trieste, Italy.; Canadian Light Source Inc, 44 Innovat Blvd, Saskatoon, SK S7N 2V3, Canada.
    Petaccia, L.
    Elettra Sincrotrone Trieste, Str Statale 14 Km 163-5, I-34149 Trieste, Italy.
    Goldoni, A.
    Elettra Sincrotrone Trieste, Str Statale 14 Km 163-5, I-34149 Trieste, Italy.
    Partoens, B.
    Univ Antwerp, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.
    Oppeneer, Peter M.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Peeters, F. M.
    Univ Antwerp, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.
    Milošević, M. V.
    Univ Antwerp, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.
    Rudolf, P.
    Univ Groningen, Zernike Inst Adv Mat, Nijenborgh 4, NL-9747 AG Groningen, Netherlands.
    Cepek, C.
    IOM CNR, Lab TASC, Str Statale 14 Km 163-5, I-34149 Trieste, Italy .
    Free surfaces recast superconductivity in few-monolayer MgB2: Combined first-principles and ARPES demonstration2017In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 7, no 1, article id 14458Article in journal (Refereed)
    Abstract [en]

    Two-dimensional materials are known to harbour properties very different from those of their bulk counterparts. Recent years have seen the rise of atomically thin superconductors, with a caveat that superconductivity is strongly depleted unless enhanced by specific substrates, intercalants or adatoms. Surprisingly, the role in superconductivity of electronic states originating from simple free surfaces of two-dimensional materials has remained elusive to date. Here, based on first-principles calculations, anisotropic Eliashberg theory, and angle-resolved photoemission spectroscopy (ARPES), we show that surface states in few-monolayer MgB2 make a major contribution to the superconducting gap spectrum and density of states, clearly distinct from the widely known, bulk-like σ- and π-gaps. As a proof of principle, we predict and measure the gap opening on the magnesium-based surface band up to a critical temperature as high as ~30 K for merely six monolayers thick MgB2. These findings establish free surfaces as an unavoidable ingredient in understanding and further tailoring of superconductivity in atomically thin materials.

  • 331.
    Bekaert, J.
    et al.
    Univ Antwerp, Dept Phys, Condensed Matter Theory Grp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium..
    Vercauteren, S.
    Univ Antwerp, Dept Phys, Condensed Matter Theory Grp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium..
    Aperis, Alex
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Komendova, Lucia
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Univ Antwerp, Dept Phys, Condensed Matter Theory Grp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium..
    Prozorov, R.
    Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA.;Iowa State Univ, Ames Lab, Ames, IA 50011 USA..
    Partoens, B.
    Univ Antwerp, Dept Phys, Condensed Matter Theory Grp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium..
    Milosevic, M. V.
    Univ Antwerp, Dept Phys, Condensed Matter Theory Grp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium..
    Anisotropic type-I superconductivity and anomalous superfluid density in OsB22016In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 94, no 14, article id 144506Article in journal (Refereed)
    Abstract [en]

    We present a microscopic study of superconductivity in OsB2, and discuss the origin and characteristic length scales of the superconducting state. From first-principles we show that OsB2 is characterized by three different Fermi sheets, and we prove that this fermiology complies with recent quantum-oscillation experiments. Using the found microscopic properties, and experimental data from the literature, we employ Ginzburg-Landau relations to reveal that OsB2 is a distinctly type-I superconductor with a very low Ginzburg-Landau parameter kappa-a rare property among compound materials. We show that the found coherence length and penetration depth corroborate the measured thermodynamic critical field. Moreover, our calculation of the superconducting gap structure using anisotropic Eliashberg theory and ab initio calculated electron-phonon interaction as input reveals a single but anisotropic gap. The calculated gap spectrum is shown to give an excellent account for the unconventional behavior of the superfluid density of OsB2 measured in experiments as a function of temperature. This reveals that gap anisotropy can explain such behavior, observed in several compounds, which was previously attributed solely to a two-gap nature of superconductivity.

  • 332.
    BELANGER, DP
    et al.
    UCSB.
    NORDBLAD, P
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    KING, AR
    UCSB.
    JACCARINO, V
    UCSB.
    LUNDGREN, L
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    BECKMAN, O
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    CRITICAL-BEHAVIOR IN ANISOTROPIC ANTI-FERROMAGNETS1983In: Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, E-ISSN 1873-4766, Vol. 31-4, p. 1095-1096Article in journal (Refereed)
  • 333. Belhadji, Brahim
    et al.
    Bergqvist, Lars
    Institut fuer Festkoerperforschung, Forschungszentrum Juelich.
    Zeller, Rudi
    Dederichs, Peter H.
    Sato, Kazunori
    Katayama-Yoshida, H
    Trends of exchange interactions in dilute magnetic semiconductors2007In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 19, no 43, p. 436227-Article in journal (Refereed)
    Abstract [en]

    We discuss the importance of different exchange mechanisms like double exchange, p–d exchange and anti-ferromagnetic as well as ferromagnetic superexchange in dilute magnetic semiconductors (DMSs). Based on the coherent potential approximation for the electronic structure of the DMSs we show that the different mechanisms exhibit different dependences on the concentration of the magnetic impurities, on the hybridization with the wavefunctions of neighbouring impurities and on the position of the Fermi level in the band gap. However, common to all mechanisms is that, as long as half-metallicity is preserved, they are determined by the hybridization with the orbitals of neighbouring impurities and of the resulting energy gain due to the formation of bonding and anti-bonding hybrids. By calculating the exchange coupling constants Jij(EF) as a function of the position of the Fermi level we obtain a universal trend for the exchange interactions with band filling.

  • 334.
    Belonoshko, Anatoly
    et al.
    KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.
    Arapan, S.
    Rosengren, Anders
    KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.
    An ab initio molecular dynamics study of iron phases at high pressure and temperature2011In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 23, no 48Article in journal (Refereed)
    Abstract [en]

    The crystal structure of iron, the major component of the Earth's inner core (IC), is unknown for the IC high pressure (P; 3.3-3.6 Mbar) and temperature (T; 5000-7000 K). There is mounting evidence that the hexagonal close-packed (hcp) phase of iron, stable at the high P of the IC and a low T, might be unstable under the IC conditions due to the impact of high T and impurities. Experiments at the IC P and T are difficult and do not provide a conclusive answer as regards the iron stability at the pressure of the IC and temperatures close to the iron melting curve. Recent theory provides contradictory results regarding the nature of the stable Fe phase. We investigated the possibility of body-centered cubic (bcc) phase stabilization at the P and T in the vicinity of the Fe melting curve by using ab initio molecular dynamics. Thermodynamic calculations, relying on the model of uncorrelated harmonic oscillators, provide nearly identical free energies within the error bars of our calculations. However, direct simulation of iron crystallization demonstrates that liquid iron freezes in the bcc structure at the P of the IC and T = 6000 K. All attempts to grow the hcp phase from the liquid failed. The mechanism of bcc stabilization is explained. This resolves most of the earlier confusion.

  • 335.
    Belonoshko, Anatoly B.
    KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.
    Equation of state for epsilon-iron at high pressures and temperatures2010In: Condensed Matter Physics, ISSN 1607-324X, E-ISSN 2224-9079, Vol. 13, no 2, p. 23605-23615Article in journal (Refereed)
    Abstract [en]

    The equation of state for hexagonal close packed (hcp or ∈) phase of Fe at high pressure is created by employing molecular dynamics (MD) simulations in conjunction with the embedded atom method based on the full potential linear muffin tin orbital (FPLMTO) method. Comparison between the existing experimental data and our calculations suggests that the obtained equation of state can be reliably used for calculating iron volumetric properties under conditions appropriate for the Earth's core. We demonstrate that some experimental data on iron might be subjected to a systematic error. I suggest a model which describes the temperature dependence of the volume better than the Mie-Grüneisen equation.

  • 336.
    Belonoshko, Anatoly B.
    et al.
    KTH, School of Engineering Sciences (SCI), Physics, Condensed Matter Theory.
    Lukinov, Timofei
    KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.
    Fu, Jie
    KTH, School of Engineering Sciences (SCI), Physics, Condensed Matter Theory.
    Zhao, Jijun
    Davis, Sergio
    Simak, Sergei I.
    Stabilization of body-centred cubic iron under inner-core conditions2017In: Nature Geoscience, ISSN 1752-0894, E-ISSN 1752-0908, Vol. 10, no 4, p. 312-+Article in journal (Refereed)
    Abstract [en]

    The Earth's solid core is mostly composed of iron. However, despite being central to our understanding of core properties, the stable phase of iron under inner-core conditions remains uncertain. The two leading candidates are hexagonal close-packed and body-centred cubic (bcc) crystal structures, but the dynamic and thermodynamic stability of bcc iron under inner-core conditions has been challenged. Here we demonstrate the stability of the bcc phase of iron under conditions consistent with the centre of the core using ab initio molecular dynamics simulations. We find that the bcc phase is stabilized at high temperatures by a diffusion mechanism that arises due to the dynamical instability of the phase at lower temperatures. On the basis of our simulations, we reinterpret experimental data as support for the stability of bcc iron under inner-core conditions. We suggest that the diffusion of iron atoms in solid state may explain both the anisotropy and the low shear modulus of the inner core.

  • 337.
    Belonoshko, Anatoly B.
    et al.
    Condensed Matter Theory, Department of Theoretical Physics, AlbaNova University Center, KTH Royal Institute of Technology, SE- 106 91 Stockholm, Sweden.
    Ramzan, Muhammad
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Mao, Ho-kwang
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), SE-100 44 Stockholm, Sweden.
    Atomic Diffusion in Solid Molecular Hydrogen2013In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 3, p. 2340-Article in journal (Refereed)
    Abstract [en]

    We performed ab initio molecular dynamics simulations of the C2c and Cmca-12 phases of hydrogen at pressures from 210 to 350 GPa. These phases were predicted to be stable at 0 K and pressures above 200 GPa. However, systematic studies of temperature impact on properties of these phases have not been performed so far. Filling this gap, we observed that on temperature increase diffusion sets in the Cmca-12 phase, being absent in C2c. We explored the mechanism of diffusion and computed melting curve of hydrogen at extreme pressures. The results suggest that the recent experiments claiming conductive hydrogen at the pressure around 260 GPa and ambient temperature might be explained by the diffusion. The diffusion might also be the reason for the difference in Raman spectra obtained in recent experiments.

  • 338.
    Belonoshko, Anatoly B.
    et al.
    KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.
    Rosengren, Anders
    KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.
    High-pressure melting curve of platinum from ab initio Z method2012In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 17, p. 174104-Article in journal (Refereed)
    Abstract [en]

    Pt is widely used as a standard in high-pressure high-temperature experiments. The available experimental and theoretical data on Pt thermal stability is not consistent. We address the issue of high-pressure Pt melting by ab initio molecular dynamics. We demonstrate a remarkable consistency of our computed melting curve with the experimental data by N. R. Mitra, D. L. Decker, and H. B. Vanfleet [Phys. Rev. 161, 613 (1967)]. The extrapolation of their data, based on the Simon equation, nearly coincides with our ab initio computed melting curve. We propose the Pt melting curve in the form P-m(kbar) = 443.0[(T/T-m)(1.14) - 1].

  • 339.
    Belonoshko, Anatoly B.
    et al.
    KTH, Superseded Departments, Physics.
    Rosengren, Anders
    KTH, Superseded Departments, Physics.
    Dong, Qian
    KTH, Superseded Departments, Materials Science and Engineering.
    Hultquist, Gunnar
    KTH, Superseded Departments, Materials Science and Engineering.
    Leygraf, Christofer
    KTH, Superseded Departments, Materials Science and Engineering.
    First-principles study of hydrogen diffusion in alpha-Al2O3 and liquid alumina2004In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 69, no 2Article in journal (Refereed)
    Abstract [en]

    We have studied the energetics and mobility of neutral hydrogen in alumina Al2O3 using ab initio density-functional calculations. The mobility of hydrogen was studied in corundum (alpha-Al2O3) as well as in liquid alumina. Using both static as well as molecular-dynamics calculations, and applying classical transition state theory, we derive the temperature-dependent diffusivity of hydrogen in alpha-Al2O3 as D(T)=(21.7x10(-8) m(2)/s)exp(-1.24 eV/kT). The corresponding diffusivity of hydrogen in liquid/amorphous alumina, derived directly from ab initio molecular dynamics calculations, is D(T)=(8.71x10(-7) m(2)/s)exp(-0.91 eV/kT). The computed diffusivity compares very well to experimental data. We conclude that diffusion of neutral hydrogen through the bulk of alumina is a good approximation of the mechanism for hydrogen mobility in corrosion scales. The representation of grain-boundary structures by amorphous alumina is, probably, realistic at higher temperatures.

  • 340.
    Belonoshko, Anatoly
    et al.
    KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.
    Koči, L.
    Rosengren, Anders
    KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.
    Stability of the bcc phase of 4He close to the melting curve: A molecular dynamics study2012In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 1, p. 012503-Article in journal (Refereed)
    Abstract [en]

    We have investigated whether the Aziz et al. [J. Chem. Phys. 70, 4330 (1979)] model for (4)He renders the body-centered cubic phase more stable than the face-centered cubic phase in the proximity of the melting curve. Using molecular dynamics, we have simulated these solid phases in equilibrium with the liquid at a number of densities. In contrast to previous free energy molecular dynamics calculations, the model stabilizes the body-centered cubic phase. The stability field is just 5 degrees. wide below the melting curve at pressures around 140 Kbar and about 70 degrees wide at pressures around 750 Kbar. Considering that the body-centered cubic phase is dynamically unstable at low temperature, this result bears striking similarities to transition metal phase diagrams.

  • 341.
    Belonoshko, Anatoly
    et al.
    KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.
    Lukinov, Tymofiy
    KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.
    Zhao, Jijun
    Dalian University of Technology, China.
    Fu, Jie
    KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.
    Davis, Sergio
    Simak, Sergei
    Mechanism of the body-centered cubic iron stabilization under the Earth core conditionsManuscript (preprint) (Other academic)
  • 342.
    Bender, Philipp
    et al.
    Univ Cantabria, E-39005 Santander, Spain..
    Fock, Jeppe
    Tech Univ Denmark, DK-2800 Lyngby, Denmark..
    Frandsen, Cathrine
    Tech Univ Denmark, DK-2800 Lyngby, Denmark..
    Hansen, Mikkel F.
    Tech Univ Denmark, DK-2800 Lyngby, Denmark..
    Balceris, Christoph
    TU Braunschweig, D-38106 Braunschweig, Germany..
    Ludwig, Frank
    TU Braunschweig, D-38106 Braunschweig, Germany..
    Posth, Oliver
    Phys Tech Bundesanstalt, D-10587 Berlin, Germany..
    Wetterskog, Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Bogart, Lara K.
    UCL, London W1S 4BS, England..
    Southern, Paul
    UCL, London W1S 4BS, England..
    Szczerba, Wojciech
    Bundesanstalt Mat Forsch & Prufung, D-12205 Berlin, Germany.;AGH Univ Sci & Technol, PL-30059 Krakow, Poland..
    Zeng, Lunjie
    Chalmers Univ Technol, S-41296 Gothenburg, Sweden..
    Witte, Kerstin
    Univ Rostock, D-18059 Rostock, Germany.;Micromod Partikeltechnol GmbH, D-18119 Rostock, Germany..
    Grüttner, Cordula
    Micromod Partikeltechnol GmbH, D-18119 Rostock, Germany..
    Westphal, Fritz
    Micromod Partikeltechnol GmbH, D-18119 Rostock, Germany..
    Honecker, Dirk
    Inst Laue Langevin, F-38042 Grenoble, France..
    Gonzalez-Alonso, David
    Univ Cantabria, E-39005 Santander, Spain..
    Fernandez Barquin, Luis
    Univ Cantabria, E-39005 Santander, Spain..
    Johansson, Christer
    RISE Acreo, S-40014 Gothenburg, Sweden..
    Relating Magnetic Properties and High Hyperthermia Performance of Iron Oxide Nanoflowers2018In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 122, no 5, p. 3068-3077Article in journal (Refereed)
    Abstract [en]

    We investigated, in depth, the interrelations among structure, magnetic properties, relaxation dynamics and magnetic hyperthermia performance of magnetic nanoflowers. The nanoflowers are about 39 nm in size, and consist of densely packed iron oxide cores. They display a remanent magnetization, which we explain by the exchange coupling between the cores, but we observe indications for internal spin disorder. By polarized small-angle neutron scattering, we unambiguously confirm that, on average, the nano flowers are preferentially magnetized along one direction. The extracted discrete relaxation time distribution of the colloidally dispersed particles indicates the presence of three distinct relaxation contributions. We can explain the two slower processes by Brownian and classical Neel relaxation, respectively. The additionally observed very fast relaxation contributions are attributed by us to the relaxation of disordered spins within the nanoflowers. Finally, we show that the intrinsic loss power (ILP, magnetic hyperthermia performance) of the nanoflowers measured in colloidal dispersion at high frequency is comparatively large and independent of the viscosity of the surrounding medium. This concurs with our assumption that the observed relaxation in the high frequency range is primarily a result of internal spin relaxation, and possibly connected to the disordered spins within the individual nanoflowers.

  • 343.
    Benhouria, Y.
    et al.
    Univ Moulay Ismail, Unit Associated CNRST URAC 08, Fac Sci, LP2MS,Phys Dept, BP 11201, Meknes, Morocco.
    Bouziani, I.
    Univ Moulay Ismail, Unit Associated CNRST URAC 08, Fac Sci, LP2MS,Phys Dept, BP 11201, Meknes, Morocco.
    Essaoudi, I.
    Univ Moulay Ismail, Unit Associated CNRST URAC 08, Fac Sci, LP2MS,Phys Dept, BP 11201, Meknes, Morocco;Uppsala Univ, Condensed Matter Theory Grp, Dept Phys & Astron, S-75120 Uppsala, Sweden.
    Ainane, Abdelmajid
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Univ Moulay Ismail, Unit Associated CNRST URAC 08, Fac Sci, LP2MS,Phys Dept, BP 11201, Meknes, Morocco;Max Planck Inst Phys Complexer Syst, Nothnitzer Str 38, D-01187 Dresden, Germany.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Quantum Monte Carlo study of dynamic magnetic properties of nano-graphene2018In: Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, E-ISSN 1873-4766, Vol. 460, p. 223-228Article in journal (Refereed)
    Abstract [en]

    Using the Quantum Monte Carlo simulation (QMCS), the dynamic blocking temperature of a nanographene bilayer has been investigated within the framework of the Transverse Ising Model (TIM) with mixed spins, under the existence of the time-dependent oscillating longitudinal magnetic field (h(t) = h(b) + h(0)cos(omega t)) and the transverse field (Omega). The influence of the time-dependent oscillating longitudinal magnetic field, the period of magnetic field (tau) and the transverse field (Omega) on the thermal behavior of the total longitudinal and transverse dynamic order parameters, the total dynamic magnetic susceptibility and the dynamic hysteresis of the nano-graphene bilayer are also studied. As results, we remark the appearance of multiple hysteresis loops and the system exhibits the superparamagnetic behavior at the dynamic blocking temperature.

  • 344.
    Benhouria, Y.
    et al.
    Univ Moulay Ismail, Lab Phys Mat & Modelisat Syst, Fac Sci, Unite Associee,CNRST,URAC 08,Phys Dept,LP2MS, BP 11201, Meknes, Morocco.
    Essaoudi, I.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Univ Moulay Ismail, Lab Phys Mat & Modelisat Syst, Fac Sci, Unite Associee,CNRST,URAC 08,Phys Dept,LP2MS, BP 11201, Meknes, Morocco.
    Ainane, A.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Max Planck Inst Phys Complexer Syst, Nothnitzer Str 38, D-01187 Dresden, Germany;Univ Moulay Ismail, Lab Phys Mat & Modelisat Syst, Fac Sci, Unite Associee,CNRST,URAC 08,Phys Dept,LP2MS, BP 11201, Meknes, Morocco.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Dujardin, F.
    Univ Lorraine, Inst Chim Phys & Mat, LCP, A2MC, 1 Bd Arago, F-57070 Metz, France.
    Hysteresis loops and dielectric properties of a mixed spin Blume-Capel Ising ferroelectric nanowire2018In: Physica A: Statistical Mechanics and its Applications, ISSN 0378-4371, E-ISSN 1873-2119, Vol. 506, p. 499-506Article in journal (Refereed)
    Abstract [en]

    The critical and hysteresis behaviors of a ferrielectric Blume-Capel nanowire are studied using the 'sing model with mixed spins -(1/2,1) in the presence of both an external longitudinal electric (E-z) and crystal anisotropy (D) fields. We use the Monte Carlo simulations (MCs) to examine the influence of E-z, D and the exchange interactions on the compensation and critical temperatures, the specific heat, the dielectric susceptibility and the internal energy of the system. Our theoretical predictions are in accordance with some experimental and theoretical results.

  • 345.
    Benhouria, Y.
    et al.
    Univ Moulay Ismail, Unite Associee CNRST URAC 08, Dept Phys, LP2MS,Fac Sci, BP 11201, Meknes, Morocco..
    Essaoudi, I.
    Univ Moulay Ismail, Unite Associee CNRST URAC 08, Dept Phys, LP2MS,Fac Sci, BP 11201, Meknes, Morocco..
    Ainane, Abdelmajid
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Univ Moulay Ismail, Unite Associee CNRST URAC 08, Dept Phys, LP2MS,Fac Sci, BP 11201, Meknes, Morocco.;Max Planck Inst Phys Komplexer Syst, Nothnitzer Str 38, D-01187 Dresden, Germany.;ICPM, LPMD, 1 Bd Arago, F-57070 Metz, France..
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Dujardin, F.
    ICPM, LPMD, 1 Bd Arago, F-57070 Metz, France..
    Hysteresis loops and dielectric properties of compositionally graded (Ba,Sr)TiO3 thin films described by the transverse Ising model2016In: Zhongguó wùli xuékan, ISSN 0577-9073, Vol. 54, no 4, p. 533-544Article in journal (Refereed)
    Abstract [en]

    Using the effective field theory with a probability distribution technique that accounts for the self-spin correlations, we apply the transverse spin-1/2 Ising model to study the intrinsic hysteresis of compositionally graded Ba1-xSrxTiO3 (BST) thin films with x decreasing from 0.20 to 0.10 in successive slabs. The random bond model of related parameters is applied to mimic doping. The effects of the thickness, the concentration of Sr, the number of slabs and the temperature on the polarization and the hysteresis are discussed.

  • 346.
    Benhouria, Y.
    et al.
    Univ Moulay Ismail, LP2MS, CNRST URAC 08, Phys Dept,Fac Sci, Meknes, Morocco..
    Essaoudi, I.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Univ Moulay Ismail, LP2MS, CNRST URAC 08, Phys Dept,Fac Sci, Meknes, Morocco..
    Ainane, Abdelmajid
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Univ Moulay Ismail, LP2MS, CNRST URAC 08, Phys Dept,Fac Sci, Meknes, Morocco.;Univ Lorraine, LCP A2MC, Inst Chim Phys & Mat, Metz, France..
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Dujardin, F.
    Univ Lorraine, LCP A2MC, Inst Chim Phys & Mat, Metz, France..
    Monte Carlo simulation of dielectric properties of a mixed spin-3/2 and spin-5/2 Ising ferrielectric nanowires2017In: Ferroelectrics (Print), ISSN 0015-0193, E-ISSN 1563-5112, Vol. 507, no 1, p. 58-68Article in journal (Refereed)
    Abstract [en]

    Dielectric properties of Ising ferrielectric nanowires with spin-3/2 core and spin-5/2 shell structure are systematically studied by the use of the Monte Carlo simulation in the presence of the external longitudinal electric field. Special focus is given to the effects of the core and shell interactions, the interface coupling and the temperature on the core and shell polarizations, the specific heat, the compensations points, the susceptibility and hysteresis behaviors. Some characteristic behaviors are found, such as the existence of triple hysteresis loops for appropriate values of the system parameters affected by the antiferroelectric interface coupling constant and the temperature. The results are compared with those of recently published works and a qualitatively good agreement is found.

  • 347.
    Benhouria, Y.
    et al.
    Univ Moulay Ismail, Unite Associee CNRST URAC 08, LP2MS, Phys Dept,Fac Sci, BP 11201, Meknes, Morocco..
    Oubelkacem, A.
    Univ Moulay Ismail, Unite Associee CNRST URAC 08, LP2MS, Phys Dept,Fac Sci, BP 11201, Meknes, Morocco..
    Essaoudi, I.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics. Univ Moulay Ismail, Unite Associee CNRST URAC 08, LP2MS, Phys Dept,Fac Sci, BP 11201, Meknes, Morocco..
    Ainane, A.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics. Univ Moulay Ismail, Unite Associee CNRST URAC 08, LP2MS, Phys Dept,Fac Sci, BP 11201, Meknes, Morocco.;Max Planck Inst Phys Complexer Syst, Nothnitzer Str 38, D-01187 Dresden, Germany..
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Dynamic Magnetic Properties of a Mixed Spin Ising Double-Walled Ferromagnetic Nanotubes: A Dynamic Monte Carlo Study2017In: Journal of Superconductivity and Novel Magnetism, ISSN 1557-1939, E-ISSN 1557-1947, Vol. 30, no 3, p. 839-844Article in journal (Refereed)
    Abstract [en]

    Using the dynamic Monte Carlo simulation, the dynamic critical temperature of a ferromagnetic or ferrimagnetic double-walled nanotubes (DWNTs) is studied within the kinetic Ising model under the presence of a time-dependent oscillating external magnetic and crystal fields with mixed spins S (A) = 1 and S (B) = 3/2. The effects of the time-dependent oscillating external magnetic field, the period of the oscillating magnetic field, and the crystal field on the thermal behavior of the dynamic sub-lattice order parameters and the total dynamic order parameter, total dynamical magnetic susceptibility, dynamical specific heat, and dynamic hysteresis of a DWNTs are studied. Our theoretical predictions may be a reference for future experiment studies of the nanostructures.

  • 348. Bentell, J.
    et al.
    Wennekes, F.
    Salomonsson, F.
    Hammar, M.
    Streubel, K.
    Characterisation of n-InP/n-GaAs Wafer Fused Heterojunctions1999In: Physica scripta. T, ISSN 0281-1847, Vol. 79, p. 206-208Article in journal (Refereed)
    Abstract [en]

    We have investigated the properties of wafer-fused Si-doped isotype hetero-junctions between GaAs and InP. Current/voltage measurements were conducted to study the influence of the doping concentrations on each side of the interface on the electrical conductivity. An almost ohmic behavior with a very low series resistance was obtained for the highest examined doping level on the GaAs side, whereas the doping concentration on the InP side was found to be of little significance. Fusion at different temperatures showed that the conductivity degrades significantly below 500°C, although mechanically stable junctions were obtained also at temperatures as low as 305°C. Secondary ion mass spectroscopy measurements showed no redistribution of Si, but indicated the presence of small amounts of C and Fe impurities at the interface.

  • 349.
    Beran, P.
    et al.
    Nucl Phys Inst ACSR, Rez, Czech Republic..
    Ivanov, Sergey A.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics. Karpov Inst Phys Chem, Ctr Mat Sci, Moscow 105064, Russia..
    Nordblad, Per
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Middey, S.
    Indian Assoc Cultivat Sci, Ctr Adv Mat, Kolkata 700032, India..
    Nag, A.
    Indian Assoc Cultivat Sci, Dept Mat Sci, Kolkata 700032, India..
    Sarma, D. D.
    Indian Assoc Cultivat Sci, Ctr Adv Mat, Kolkata 700032, India.;Indian Inst Sci, Solid State & Struct Chem Unit, Bangalore 560012, Karnataka, India.;CSIR, NISE, New Delhi 110001, India..
    Ray, S.
    Indian Assoc Cultivat Sci, Ctr Adv Mat, Kolkata 700032, India.;Indian Assoc Cultivat Sci, Dept Mat Sci, Kolkata 700032, India..
    Mathieu, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Neutron powder diffraction study of Ba3ZnRu2-xIrxO9 (x=0, 1, 2) with 6H-type perovskite structure2015In: Solid State Sciences, ISSN 1293-2558, E-ISSN 1873-3085, Vol. 50, p. 58-64Article in journal (Refereed)
    Abstract [en]

    The triple perovskites Ba3ZnRu2-xIrxO9 with x = 0, 1, and 2 are insulating compounds in which Ru(Ir) cations form a dimer state. Polycrystalline samples of these materials were studied using neutron powder diffraction (NPD) at 10 and 295 K. No structural transition nor evidence of long range magnetic order was observed within the investigated temperature range. The results from structural refinements of the NPD data and its polyhedral analysis are presented, and discussed as a function of Ru/Ir content.

  • 350.
    Berezovsky, Vladimir
    et al.
    Department of Applied Mathematics and High-performance ComputingM.V.Lomonosov Northern (Arctic) Federal University, Arkhangelsk.
    Öberg, Sven
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Computational study of the CO adsorption and diffusion in zeolites: validating the Reed–Ehrlich model2018In: Adsorption, ISSN 0929-5607, E-ISSN 1572-8757, Vol. 24, no 4, p. 403-413Article in journal (Refereed)
    Abstract [en]

    Molecular simulations have been employed to explore at the microscopic scale the adsorption of CO in zeolites (MFI, CHA and DDR). On the basis of classical force fields, grand canonical Monte Carlo simulations are performed to predict the adsorption properties (isotherms) of these types of zeolites up to high pressure. Subsequent careful analysis yields details the microscopic mechanism in play, along the whole adsorption process, together with a considering of the arrangements of CO in MFI at high pressure. This work also summarizes an approach which uses single component diffusion data in prediction of multicomponent diffusion.

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