Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Structural, Electronic and Mechanical Properties of Advanced Functional Materials
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. (Condensed Matter Theory Group)
2013 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The search for alternate and renewable energy resources as well as the efficient use of energy and development of such systems that can help to save the energy consumption is needed because of exponential growth in world population, limited conventional fossil fuel resources, and to meet the increasing demand of clean and environment friendly substitutes. Hydrogen being the simplest, most abundant and clean energy carrier has the potential to fulfill some of these requirements provided the development of efficient, safe and durable systems for its production, storage and usage.

Chemical hydrides, complex hydrides and nanomaterials, where the hydrogen is either chemically bonded to the metal ions or physiosorbed, are the possible means to overcome the difficulties associated with the storage and usage of hydrogen at favorable conditions. We have studied the structural and electronic properties of some of the chemical hydrides, complex hydrides and functionalized nanostructures to understand the kinetics and thermodynamics of these materials.

Another active field relating to energy storage is rechargeable batteries. We have studied the detailed crystal and electronic structures of Li and Mg based cathode materials and calculated the average intercalation voltage of the corresponding batteries. We found that transition metal doped MgH2 nanocluster is a material to use efficiently not only in batteries but also in fuel-cell technologies.

MAX phases can be used to develop the systems to save the energy consumption. We have chosen one compound from each of all known types of MAX phases and analyzed the structural, electronic, and mechanical properties using the hybrid functional. We suggest that the proper treatment of correlation effects is important for the correct description of Cr2AlC and Cr2GeC by the good choice of Hubbard 'U' in DFT+U method.

Hydrogen is fascinating to physicists due to predicted possibility of metallization and high temperature superconductivity. On the basis of our ab initio molecular dynamics studies, we propose that the recent claim of conductive hydrogen by experiments might be explained by the diffusion of hydrogen at relevant pressure and temperature.

In this thesis we also present the studies of phase change memory materials, oxides and amorphization of oxide materials, spintronics and sulfide materials.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2013. , 98 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1062
Keyword [en]
DFT, Hydrogen storage, Rechargeable batteries, Amorphization, Electronic structure, Crystal strcuture, Molecular dynamics, Diffusion, Intercalation voltage, High pressure, MAX phases, Mechanical properties, Optical properties, Phase change memory, Spintronics, Magnetism, Correlation effects, Band structure
National Category
Physical Sciences
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-205243ISBN: 978-91-554-8723-2 (print)OAI: oai:DiVA.org:uu-205243DiVA: diva2:640975
Public defence
2013-09-27, Polhemsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 10:15 (English)
Opponent
Supervisors
Available from: 2013-09-06 Created: 2013-08-15 Last updated: 2014-01-08Bibliographically approved
List of papers
1. Structural and energetic analysis of the hydrogen storage materials LiNH2BH3 and NaNH2BH3 from ab initio calculations
Open this publication in new window or tab >>Structural and energetic analysis of the hydrogen storage materials LiNH2BH3 and NaNH2BH3 from ab initio calculations
Show others...
2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no 13, 132102- p.Article in journal (Refereed) Published
Abstract [en]

Ammonia borane (NH3BH3) possesses many appealing properties as a hydrogen storage material; however, the release of trace amounts of borazine during the desorption process is troublesome. Recently, it was found that substitution of one of the H atoms in the NH3 group by Li or Na could significantly improve the hydrogen desorption properties. The resulting lithium amidoborane (LiNH2BH3) and sodium amidoborane (NaNH2BH3) compounds have been studied by us using density-functional theory. Specifically, we have succeeded in determining the detailed crystal structures of LiNH2BH3 and NaNH2BH3, including the atomic positions in their respective unit cells. Calculated hydrogen removal energies of the hydrogen release reactions are found to be in good agreement with the experimental trend.

Keyword
ab initio calculations, ammonium compounds, boron compounds, crystal structure, density functional theory, desorption, hydrogen storage, lithium compounds, reaction kinetics theory, surface chemistry
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-129060 (URN)10.1103/PhysRevB.79.132102 (DOI)000265942800002 ()
Available from: 2010-08-06 Created: 2010-08-05 Last updated: 2017-12-12
2. High pressure phase determination and electronic properties of lithiumamidoborane
Open this publication in new window or tab >>High pressure phase determination and electronic properties of lithiumamidoborane
2012 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 101, no 11, 111902- p.Article in journal (Refereed) Published
Abstract [en]

In this study we report on the high pressure phase of the promising hydrogen storage material lithiumamidoborane (LiNH2BH3), on the basis of density functional theory calculations with generalized gradient approximation. We take the five possible candidate structures, Pbca, Pbcn, Pcca, Pnma, and Pnnm for the high pressure study of LiNH2BH3. The corresponding structures are relaxed with respect to fractional atomic coordinates and cell parameters, with the use of fully self-consistent ab initio electronic structure calculations to get the equilibrium parameters and total enemies. Then we compare the energies of these phases and find that Pbcn is the most favorable phase at approximate to 100 GPa. Then we calculate the structural parameters of this phase. Finally, we calculate the density of states, Bader charge analysis, and corresponding electron density of this phase.

National Category
Natural Sciences
Identifiers
urn:nbn:se:uu:diva-187104 (URN)10.1063/1.4752237 (DOI)000309329300023 ()
Available from: 2012-12-04 Created: 2012-12-03 Last updated: 2017-12-07Bibliographically approved
3. High pressure and temperature study of hydrogen storage material BH3NH3 from ab initio calculations
Open this publication in new window or tab >>High pressure and temperature study of hydrogen storage material BH3NH3 from ab initio calculations
2010 (English)In: Journal of Physics and Chemistry of Solids, ISSN 0022-3697, E-ISSN 1879-2553, Vol. 71, no 8, 1137-1139 p.Article in journal (Refereed) Published
Abstract [en]

We report on BH3NH3, which is material considered promising to use as hydrogen storage, using density functional theory with generalized gradient approximation (GGA). We study the phase transition of BH3NH3 at high pressure and temperature. Our observed phase transition of BH3NH3 from body-centered tetragonal to orthorhombic at 220 K supports the recent and earlier studies. We observe the phase transformation of BH3NH3 at approximate to 11.5 GPa, which is in good agreement with experimental value. Specifically, we predict the phase transition at 11.5 GPa to be orthorhombic to body-centered tetragonal on the basis of our first principles calculations.

Keyword
Phase transition, High pressure
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-136514 (URN)10.1016/j.jpcs.2010.03.021 (DOI)000280977000022 ()
Available from: 2010-12-13 Created: 2010-12-13 Last updated: 2017-12-11Bibliographically approved
4. Electronic Structure from First-Principles of LiBH4. NH3, Sr(NH2BH3)2, and Li2Al(BH4)5 . 6NH3 for Hydrogen Storage Applications
Open this publication in new window or tab >>Electronic Structure from First-Principles of LiBH4. NH3, Sr(NH2BH3)2, and Li2Al(BH4)5 . 6NH3 for Hydrogen Storage Applications
2011 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 115, no 40, 20032-20042 p.Article in journal (Refereed) Published
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-204930 (URN)10.1021/jp206142f (DOI)
Available from: 2013-08-13 Created: 2013-08-13 Last updated: 2017-12-06
5. Hybrid density functional and molecular dynamics study of promising hydrogen storage materials: Double metal amidoboranes and metal amidoborane ammoniates
Open this publication in new window or tab >>Hybrid density functional and molecular dynamics study of promising hydrogen storage materials: Double metal amidoboranes and metal amidoborane ammoniates
2012 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 116, no 33, 17351-17359 p.Article in journal (Refereed) Published
Abstract [en]

In this paper, the recently synthesized materials, Na2Mg-(NH 2BH 3) 4, NaLi(NH 2BH 3) 2, Mg(NH 2BH 3) 2·NH 3, and Ca-(NH 2BH 3) 2·2NH 3, are studied, which were found suitable for hydrogen storage applications. The hybrid density exchange-correlation functional is employed to explore the structural and electronic properties of these materials using the first-principles method on the basis of density functional theory calculations. From the detailed study of electronic structures, it is found that the mixed cation amidoboranes and [NH 3] molecules play an important role in the dehydrogenation process. Bader charge analysis is performed to show the charge distribution between the constituent atoms. The corresponding electron densities and related properties of these compounds are also calculated. Furthermore, ab initio molecular dynamics simulations are performed to study the diffusion of hydrogen in these compounds, which consist of boron, nitrogen, and hydrogen atoms. The common features of these compounds are also revealed by explaining the electronic properties. Finally, it is shown that the mobility of hydrogen in Na 2Mg(NH 2BH 3) 4 and NaLi(NH 2BH 3) 2 is slightly higher than that in Mg(NH 2BH 3) 2·NH 3 and Ca(NH 2BH 3) 2·2NH 3 at the same temperatures.

National Category
Natural Sciences
Identifiers
urn:nbn:se:uu:diva-186758 (URN)10.1021/jp304261f (DOI)000307748700006 ()
Available from: 2012-11-29 Created: 2012-11-29 Last updated: 2017-12-07Bibliographically approved
6. Ab initio molecular dynamics study of the hydrogen-deuterium exchange in bulk lithiumborohydride (LiBH4)
Open this publication in new window or tab >>Ab initio molecular dynamics study of the hydrogen-deuterium exchange in bulk lithiumborohydride (LiBH4)
2009 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 94, no 14, 141903- p.Article in journal (Refereed) Published
Abstract [en]

The hydrogen storage is still a challenge for mobile applications. The diffusion of hydrogen in solids is considered as a general model system but there is limited knowledge available for the dynamics of hydrogen in complex hydrides. In this letter, we present a systematic approach to study the hydrogen-deuterium exchange in bulk LiBH4 based on ab initio molecular dynamics. Our results predict the single hydrogen (deuterium) exchange in LiBH4, which supports the experimental results. The self-diffusion constant < D > of deuterium in LiBH4 is around 1.42x10(-8) m(2) s(-1).

Keyword
ab initio calculations, boron compounds, diffusion, hydrogen storage, isotope exchanges, lithium compounds, molecular dynamics method
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-129123 (URN)10.1063/1.3115032 (DOI)000265083700016 ()
Available from: 2010-08-09 Created: 2010-08-05 Last updated: 2017-12-12
7. Ab initio molecular dynamics study of the hydrogen diffusion in sodium and lithium hydrides
Open this publication in new window or tab >>Ab initio molecular dynamics study of the hydrogen diffusion in sodium and lithium hydrides
2009 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 106, no 016104Article in journal (Refereed) Published
National Category
Natural Sciences
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-205241 (URN)10.1063/1.3159896 (DOI)
Available from: 2013-08-14 Created: 2013-08-14 Last updated: 2017-12-06
8. Hydrogen diffusion in bulk and nanoclusters of MgH2 and the role of catalysts on the basis of ab initio molecular dynamics
Open this publication in new window or tab >>Hydrogen diffusion in bulk and nanoclusters of MgH2 and the role of catalysts on the basis of ab initio molecular dynamics
2009 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 94, no 22, 221910- p.Article in journal (Refereed) Published
Abstract [en]

We present ab initio molecular dynamics calculations based on density functional theory to study the hydrogen-deuterium exchange in bulk and nanoclusters of MgH2. Our calculations reveal the important role of catalysts to diffuse the hydrogen at low temperatures and increase the diffusion rate. We determine the diffusion constants, < D > of deuterium, and show the single hydrogen-deuterium exchange in bulk and nanocluster of MgH2. Our calculated value of diffusion constant of deuterium in bulk MgH2 is in excellent agreement with the experimental value. Furthermore, we show the edge site importance of catalysts in the fast diffusion of hydrogen.

Keyword
ab initio calculations, catalysis, catalysts, chemical exchanges, density functional theory, diffusion, hydrogen storage, magnesium compounds, molecular dynamics method, nanostructured materials
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-129006 (URN)10.1063/1.3152250 (DOI)000266674300023 ()
Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12
9. Transition metal doped MgH2: a material to potentially combine fuel-cell and battery technologies
Open this publication in new window or tab >>Transition metal doped MgH2: a material to potentially combine fuel-cell and battery technologies
2010 (English)In: International journal of hydrogen energy, ISSN 0360-3199, E-ISSN 1879-3487, Vol. 35, no 19, 10373-10376 p.Article in journal (Refereed) Published
Abstract [en]

MgH2 is studied as a negative electrode material for rechargeable batteries on the basis of density functional theory calculations. We calculate the average voltage of the corresponding Li-ion battery, which is in good agreement with the experimental value, and we predict the average voltage for the Na-ion battery. Then, molecular dynamics simulations are used to study the diffusive properties of lithium in MgH2 clusters. In particular, we dope MgH2 with transition metals (Fe, Ni, Ti, and V), and analyze the effect on the diffusion of lithium, which is shown to be essentially unaffected. Therefore, we propose that transition metal doped MgH2 is a material that can be used efficiently in both batteries and fuel-cell technologies.

Keyword
Metal hydrides, Negative electrodes, Hydrogen storage
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-135351 (URN)10.1016/j.ijhydene.2010.07.024 (DOI)000283977100041 ()
Available from: 2010-12-07 Created: 2010-12-06 Last updated: 2017-12-11Bibliographically approved
10. Calcium doped graphane as a hydrogen storage material
Open this publication in new window or tab >>Calcium doped graphane as a hydrogen storage material
Show others...
2012 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 100, no 18, 183902- p.Article in journal (Refereed) Published
Abstract [en]

On the basis of first principle density functional theory, we have studied the stability, electronic structure, and hydrogen storage capacity of a monolayer calcium doped graphane (CHCa). The stability of CHCa was further investigated using the ab initio molecular dynamics study. The binding energy of Ca on graphane sheet was found to be higher than its bulk cohesive energy, which indicates the stability of CHCa. It was observed that with a doping concentration of 11.11% of Ca on graphane sheet, a reasonably good H-2 storage capacity of 6 wt. % could be attained. The adsorption energies of H-2 were found to be 0.1 eV, within the range of practical H-2 storage applications.

National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-174925 (URN)10.1063/1.4710526 (DOI)000303598600068 ()
Available from: 2012-05-30 Created: 2012-05-30 Last updated: 2017-12-07Bibliographically approved
11. Functionalization of graphane with alkali and alkaline-earth metals: An insulator-to-metallic transition
Open this publication in new window or tab >>Functionalization of graphane with alkali and alkaline-earth metals: An insulator-to-metallic transition
Show others...
2012 (English)In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 99, no 4, 47004- p.Article in journal (Refereed) Published
Abstract [en]

In view of interest in functionalized carbon nanostructures due to their potential applications in nanotechnology and nanoelectronics, we have performed a systematic and thorough density functional theory (DFT) study on the interaction of the elements in the first two groups of the periodic table with graphane (hydrogenated graphene) sheet. GGA approximation as employed in DFT has been used to study in detail the binding configuration, bond length, charge transfer and band gap of each of these adatoms doped graphane (CH) systems. To have a better understanding of the adatoms-CH interaction, different doping concentrations varying from 3.125% to 50% have been considered. A certain trend in binding strength, bond length and charge transfer has been found in the case of both alkali metal and alkaline-earth metal adatoms. In the case of alkali-metal adatoms at the low doping concentration of 3.125%, semiconductor behavior was found, whereas at doping higher than this the compound showed metallic behavior. In contrast, alkaline-earth metal-doped CH exhibited metallic behavior at all the doping concentrations. Copyright (C) EPLA, 2012

National Category
Natural Sciences
Identifiers
urn:nbn:se:uu:diva-183905 (URN)10.1209/0295-5075/99/47004 (DOI)000308376100023 ()
Available from: 2012-11-07 Created: 2012-11-05 Last updated: 2017-12-07Bibliographically approved
12. Electronic structure and metalization of a silane-hydrogen system under high pressure investigated using density functional and GW calculations
Open this publication in new window or tab >>Electronic structure and metalization of a silane-hydrogen system under high pressure investigated using density functional and GW calculations
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, no 23, 233103- p.Article in journal (Refereed) Published
Abstract [en]

We have computed the electronic structure and the vibrational properties of the recently discovered hydrogen-rich compound silane-hydrogen [SiH4(H-2)(2)] from first principles, using density-functional theory. We have also studied the metallization under pressure of SiH4(H-2)(2) by the GW approximation, and obtained that the metallization occurs around 164 GPa, whereas the standard GGA calculations predict a metallization pressure around 145 GPa. Our results are compared with the recent experiment data of Strobel et al. [Phys. Rev. Lett. 103, 065701 (2009)] and Wang et al. [Proc. Natl. Acad. Sci. USA. 106, 14763 (2009)] and it is found that our calculated value of the metallization pressure is higher than the proposed experimental data. Some possible reasons for such a discrepancy are discussed in the text.

National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-136130 (URN)10.1103/PhysRevB.81.233103 (DOI)000279144200001 ()
Available from: 2010-12-10 Created: 2010-12-10 Last updated: 2017-12-11Bibliographically approved
13. Semimetallic dense hydrogen above 260 GPa
Open this publication in new window or tab >>Semimetallic dense hydrogen above 260 GPa
Show others...
2012 (English)In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 109, no 25, 9766-9769 p.Article in journal (Refereed) Published
Abstract [en]

Being the lightest and the most abundant element in the universe, hydrogen is fascinating to physicists. In particular, the conditions of its metallization associated with a possible superconducting state at high temperature have been a matter of much debate in the scientific community, and progress in this field is strongly correlated with the advancements in theoretical methods and experimental techniques. Recently, the existence of hydrogen in a metallic state was reported experimentally at room temperature under a pressure of 260-270 GPa, but was shortly after that disputed in the light of more experiments, finding either a semimetal or a transition to an other phase. With the aim to reconcile the different interpretations proposed, we propose by combining several computational techniques, such as density functional theory and the GW approximation, that phase III at ambient temperature of hydrogen is the Cmca-12 phase, which becomes a semimetal at 260 GPa. From phonon calculations, we demonstrate it to be dynamically stable; calculated electron-phonon coupling is rather weak and therefore this phase is not expected to be a high-temperature superconductor.

Keyword
ab initio, solid hydrogen, high-pressure physics, phase transition
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-177864 (URN)10.1073/pnas.1207065109 (DOI)000306061400029 ()
Available from: 2012-07-20 Created: 2012-07-19 Last updated: 2017-12-07Bibliographically approved
14. Atomic Diffusion in Solid Molecular Hydrogen
Open this publication in new window or tab >>Atomic Diffusion in Solid Molecular Hydrogen
2013 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 3, 2340- p.Article in journal (Refereed) Published
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.

National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-204936 (URN)10.1038/srep02340 (DOI)000322565300003 ()
Available from: 2013-08-13 Created: 2013-08-13 Last updated: 2017-12-06Bibliographically approved
15. Ab initio study of lithium and sodium iron fluorophosphate cathodes for rechargeable batteries
Open this publication in new window or tab >>Ab initio study of lithium and sodium iron fluorophosphate cathodes for rechargeable batteries
2009 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 94, no 15, 151904- p.Article in journal (Refereed) Published
Abstract [en]

The cathode materials Li2FePO4F and Na2FePO4F are studied by means of ab initio calculations. The generalized gradient approximation (GGA) and GGA+U are used to describe the crystal structures, and the electronic and magnetic properties of Li2FePO4F, Na2FePO4F, LiFePO4F, and NaFePO4F. Since only the lattice parameters are known for Li2FePO4F, our calculations predict the corresponding atomic positions, and reveal that the iron atom state (Fe-III or Fe-II) is changed during the reaction, which is of importance to understand the reactions taking place in rechargeable batteries. Finally, our calculated intercalation voltage with the GGA+U approximation is in good agreement with experimental value.

Keyword
ab initio calculations, cathodes, crystal structure, lattice constants, lithium compounds, secondary cells, sodium compounds
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-129109 (URN)10.1063/1.3119704 (DOI)000265285200021 ()
Available from: 2010-08-06 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved
16. Ferromagnetism in the potential cathode material LiNaFePO4F
Open this publication in new window or tab >>Ferromagnetism in the potential cathode material LiNaFePO4F
2009 (English)In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 87, no 1, 18001- p.Article in journal (Refereed) Published
Abstract [en]

We present the ab initio study of the cathode material LiNaFePO4F, which is suitable for rechargeable batteries. Our calculations reveal the ferromagnetic order to be the ground state of this material. We also predict more than 5.0V intercalation voltage of this material for sodium-ion batteries. The low cost of sodium iron. fluorophasphate batteries and more than 5.0V intercalation voltage makes it the more suitable candidate, commercially and scientifically, than any other cathode materials for rechargeable batteries. Copyright (C) EPLA, 2009

National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-128289 (URN)10.1209/0295-5075/87/18001 (DOI)000269357900031 ()
Available from: 2010-07-21 Created: 2010-07-20 Last updated: 2017-12-12
17. Structural, magnetic, and energetic properties of Na2FePO4F, Li2FePO4F, NaFePO4F, and LiFePO4F from ab initio calculations
Open this publication in new window or tab >>Structural, magnetic, and energetic properties of Na2FePO4F, Li2FePO4F, NaFePO4F, and LiFePO4F from ab initio calculations
2009 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 106, no 4, 043510- p.Article in journal (Refereed) Published
Abstract [en]

In this paper, we report on Na2FePO4F and Li2FePO4F, which are materials that are used as cathodes in batteries, using density functional theory with the LDA, LDA + U, GGA, or GGA + U approximations. Specifically, we study their crystal structure, electronic structure, and magnetic properties and provide similar information about the intermediate compounds LiFePO4F and NaFePO4F. Finally, the intercalation voltages of the corresponding batteries are calculated using various exchange-correlation approximations and conclusions are drawn about which one is the most suitable to use for the study of this class of materials.

Place, publisher, year, edition, pages
American Institute of Physics, 2009
National Category
Physical Sciences
Research subject
Materials Science
Identifiers
urn:nbn:se:uu:diva-108262 (URN)10.1063/1.3202384 (DOI)000270083800025 ()
Available from: 2009-09-10 Created: 2009-09-10 Last updated: 2017-12-13Bibliographically approved
18. Crystal and electronic structures of lithium fluorosulphate based materials for lithium-ion batteries
Open this publication in new window or tab >>Crystal and electronic structures of lithium fluorosulphate based materials for lithium-ion batteries
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, no 125101Article in journal (Refereed) Published
National Category
Natural Sciences
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-205242 (URN)DOI: 10.1103/PhysRevB.82.125101 (DOI)
Available from: 2013-08-15 Created: 2013-08-15 Last updated: 2017-12-06
19. Hybrid Density Functional Calculations and Molecular Dynamics Study of Lithium Fluorosulphate, A Cathode Material for Lithium-Ion Batteries
Open this publication in new window or tab >>Hybrid Density Functional Calculations and Molecular Dynamics Study of Lithium Fluorosulphate, A Cathode Material for Lithium-Ion Batteries
2011 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 115, 2600-2603 p.Article in journal (Refereed) Published
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-204941 (URN)10.1021/jp110625a (DOI)
Available from: 2013-08-13 Created: 2013-08-13 Last updated: 2017-12-06
20. The electronic structure and the metal-insulator transition of Mg2Mo6S8
Open this publication in new window or tab >>The electronic structure and the metal-insulator transition of Mg2Mo6S8
(English)Manuscript (preprint) (Other academic)
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-204947 (URN)
Available from: 2013-08-13 Created: 2013-08-13 Last updated: 2014-01-08
21. Electronic structure of MgCuMo6S8
Open this publication in new window or tab >>Electronic structure of MgCuMo6S8
(English)Manuscript (preprint) (Other academic)
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-204948 (URN)
Available from: 2013-08-13 Created: 2013-08-13 Last updated: 2014-01-08
22. Hybrid exchange-correlation functional study of the structural, electronic, and mechanical properties of the MAX phases
Open this publication in new window or tab >>Hybrid exchange-correlation functional study of the structural, electronic, and mechanical properties of the MAX phases
2011 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 98, no 2, 021902- p.Article in journal (Refereed) Published
Abstract [en]

In this letter, we report on our results obtained with the hybrid functional HSE06 on the structural, electronic, and mechanical properties of the MAX phases. As a sample, we choose Ti2AlN, Ti2AlC, V2AlC, Nb2AlC, Ta2AlC, V2GeC, Ti3SiC2, and Ti4AlN3, which cover all the known types of MAX phases. From our calculations, we have found that V2GeC has the magnetically ordered ground state. Our results are compared to available experimental data, and it is shown that the HSE06 functional can be used as a predictive tool to study the properties of this family of compounds.

National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-149784 (URN)10.1063/1.3536513 (DOI)000286470800021 ()
Available from: 2011-03-23 Created: 2011-03-23 Last updated: 2017-12-11Bibliographically approved
23. M(N+1)AX(N)(M=Ti, A=Al, X=H) phase class materials with hydrogen: Ti4AlH3 and Ti3AlH2
Open this publication in new window or tab >>M(N+1)AX(N)(M=Ti, A=Al, X=H) phase class materials with hydrogen: Ti4AlH3 and Ti3AlH2
2010 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 96, no 26, 261906- p.Article in journal (Refereed) Published
Abstract [en]

To date more than 50 MAX phases known to exist but all of those are consist of nitrides or carbides. We present a modified type of these phases, Ti4AlH3 and Ti3AlH2, having hydrides in their composition, by our density functional theory (DFT) calculations. We study the structural stability, electronic structure, elastic, thermal, and mechanical properties of these materials which are comparable with well known phases: Ti3SiC2, Ti4AlN3, and Ti3AlC2. Moreover, these materials can also be studied for hydrogen storage purposes. We hope that our work will be helpful to discover the other types of such phases which are important from the technological and industrial point of view.

Keyword
crystal structure, density functional theory, elastic moduli, electronic structure, hydrogen storage, mechanical properties, thermal properties
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-135413 (URN)10.1063/1.3459960 (DOI)000279514400018 ()
Available from: 2010-12-07 Created: 2010-12-06 Last updated: 2017-12-11
24. Correlation effects in the electronic and structural properties of Cr2AlC
Open this publication in new window or tab >>Correlation effects in the electronic and structural properties of Cr2AlC
2011 (English)In: Physica Status Solidi. Rapid Research Letters, ISSN 1862-6254, E-ISSN 1862-6270, Vol. 5, no 3, 122-124 p.Article in journal (Refereed) Published
Abstract [en]

In this Letter, we present the electronic and structural properties calculated by first principles GGA and GGA+U calculations of Cr2AlC, a member of the MAX phases family of compounds. While GGA fails to obtain a correct description, the GGA+U method successfully reproduces the experimental equilibrium volume and bulk modulus values of Cr2AlC, and predict it to be a ferromagnet. Therefore, correlation effects are crucial for the correct description of Cr2AlC, provided that a suitable value of U is chosen.

Keyword
MAX phases, ab-initio calculations, GGA plus U, correlations
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-157668 (URN)10.1002/pssr.201004508 (DOI)000288178800012 ()
Available from: 2011-08-22 Created: 2011-08-22 Last updated: 2017-12-08
25. Electronic and mechanical properties of Cr2GeC with hybrid functional and correlation effects
Open this publication in new window or tab >>Electronic and mechanical properties of Cr2GeC with hybrid functional and correlation effects
2012 (English)In: Solid State Communications, ISSN 0038-1098, E-ISSN 1879-2766, Vol. 152, no 13, 1147-1149 p.Article in journal (Refereed) Published
Abstract [en]

We present a computational study of the MAX phase material Cr2GeC to obtain its crystal and electronic structure using density functional theory with various exchange-correlation functionals. While the GGA and GGA+U methods are giving a reasonable description of the lattice parameters, the hybrid functional (HSE06) is found to give too large values. Then, on the basis of our GGA+U calculations, the antiferromagnetic ordering is found to be the ground state. Furthermore, we study the charge distribution between the constituent elements of this compound and find that the simple ionic model fails to describe it due to the complex nature of this material. Finally, we conclude that the treatment of the correlated electrons is important for the correct description of this material. 

Keyword
MAX phases, Hybrid functional, Electronic structure, Mechanical properties
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-177581 (URN)10.1016/j.ssc.2012.03.044 (DOI)000305313800015 ()
Available from: 2012-07-16 Created: 2012-07-16 Last updated: 2017-12-07
26. Anomalous temperature dependence of elastic constant c44 in V, Nb, Ta, Pd, and Pt
Open this publication in new window or tab >>Anomalous temperature dependence of elastic constant c44 in V, Nb, Ta, Pd, and Pt
Show others...
2010 (English)In: Journal of Physics and Chemistry of Solids, ISSN 0022-3697, E-ISSN 1879-2553, Vol. 71, no 8, 1065-1068 p.Article in journal (Refereed) Published
Abstract [en]

The electrochemical reduction processes on stainless-steel substrates from an aqueous electrolyte composed of nitric acid, Bi3+, HTeO2+, SbO+ and H2SeO3 systems were investigated using cyclic voltammetry. The thin films with a stoichiometry of Bi2Te3, Bi0.5Sb1.5Te3 and Bi2Te2.7Se0.3 have been prepared by electrochemical deposition at selected potentials. The structure, composition, and morphology of the films were studied by X-ray diffraction (XRD), environmental scanning electron microscopy (ESEM) and electron microprobe analysis (EMPA). The results showed that the films were single phase with the rhombohedral Bi2Te3 structure. The morphology and growth orientation of the films were dependent on the deposition potentials.

Keyword
Chalcogenides; Crystal growth; Electron microscopy; Microstructure
National Category
Other Engineering and Technologies
Identifiers
urn:nbn:se:uu:diva-95715 (URN)10.1016/j.jpcs.2010.03.007 (DOI)000280977000008 ()
Available from: 2007-04-04 Created: 2007-04-04 Last updated: 2017-12-14Bibliographically approved
27. Probing temperature-induced ordering in supersaturated Ti-1 (-) xAlxN coatings by electronic structure
Open this publication in new window or tab >>Probing temperature-induced ordering in supersaturated Ti-1 (-) xAlxN coatings by electronic structure
Show others...
2014 (English)In: Surface & Coatings Technology, ISSN 0257-8972, E-ISSN 1879-3347, Vol. 242, 207-213 p.Article in journal (Refereed) Published
Abstract [en]

The ordering of supersaturated cubic titanium aluminum nitride (c-Ti0.35Al0.65N) coatings is probed from room temperature up to and above the point of spinodal decomposition, using Near Edge X-ray Absorption Fine-structure (NEXAFS) and first principles calculations. The measured and calculated nitrogen (N) K spectra suggest that unoccupied N p states hybridize with Ti d states. When temperature is raised the N p-Ti d overlap decreases, whereas hybridization between N p and Al p tends to increase. The observed spectral changes with temperature together with calculations of defect heat of formation suggest a depletion of N in the surroundings of Ti in c-Ai(1) (-) xAlxN and/or in the formed c-TiN.

National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-204951 (URN)10.1016/j.surfcoat.2013.10.054 (DOI)000333782400030 ()
Available from: 2013-08-13 Created: 2013-08-13 Last updated: 2017-12-06Bibliographically approved
28. Structural characterization of amorphous YCrO3from first principles
Open this publication in new window or tab >>Structural characterization of amorphous YCrO3from first principles
Show others...
2012 (English)In: EPL, Vol. 99, 57010- p.Article in journal (Refereed) Published
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-204953 (URN)10.1209/0295-5075/99/57010 (DOI)
Available from: 2013-08-13 Created: 2013-08-13 Last updated: 2014-01-08
29. Disorder-induced Room Temperature Ferromagnetism in Glassy Chromites
Open this publication in new window or tab >>Disorder-induced Room Temperature Ferromagnetism in Glassy Chromites
Show others...
2014 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 4, 4686- p.Article in journal (Refereed) Published
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.

National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-204955 (URN)10.1038/srep04686 (DOI)000334286200001 ()
Available from: 2013-08-13 Created: 2013-08-13 Last updated: 2017-12-06Bibliographically approved
30. Electronic density of states of amorphous vanadium pentoxide films: Electrochemical measurements and density functional theory calculations
Open this publication in new window or tab >>Electronic density of states of amorphous vanadium pentoxide films: Electrochemical measurements and density functional theory calculations
Show others...
(English)Manuscript (preprint) (Other academic)
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-204956 (URN)
Available from: 2013-08-13 Created: 2013-08-13 Last updated: 2015-06-24
31. Optical reflectivities of Gd3Ga5O12 at ~TPa (10 Mbar) shock pressures
Open this publication in new window or tab >>Optical reflectivities of Gd3Ga5O12 at ~TPa (10 Mbar) shock pressures
Show others...
(English)Manuscript (preprint) (Other academic)
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-204958 (URN)
Available from: 2013-08-13 Created: 2013-08-13 Last updated: 2014-01-08
32. Electronic, mechanical and optical properties of Y2O3 with hybrid density functional (HSE06)
Open this publication in new window or tab >>Electronic, mechanical and optical properties of Y2O3 with hybrid density functional (HSE06)
2013 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 71, 19-24 p.Article in journal (Refereed) Published
Abstract [en]

In this paper, we have investigated the electronic, optical and mechanical properties of the Y2O3 crystal by first-principle calculations based on the density-functional theory. The generalized gradient approximation (GGA-PBE) and hybrid exchange-correlation functional (HSE06) are both used for comparative study. It is found that, the band gap of Y2O3 calculated by HSE06 method (6.0 eV) is in good agreement with the experimental band gap data (5.5 eV), and HSE06 gives better electronic structure description close to experiments. Then we calculate the elastic constants, and derive the corresponding properties i.e.; bulk, shear and Young's moduli, and Poisson's ratio. Our calculated elastic and mechanical properties correspond well with experimental data. Besides, we also obtain the equilibrium lattice and bulk modulus of yttria by fitting the Birch-Murnaghan equation of state. It is found that, the HSE06 well reproduce the experimental lattice parameters, equilibrium volume and bulk modulus of Y2O3. Based on the accurate described crystal and electronic structure and mechanical properties by HSE06 method, the optical properties of this material are also analyzed.

Keyword
Hybrid density functional, Electronic structure, Mechanical properties, Optical properties
National Category
Natural Sciences
Identifiers
urn:nbn:se:uu:diva-198896 (URN)10.1016/j.commatsci.2012.12.026 (DOI)000316661300003 ()
Available from: 2013-05-02 Created: 2013-04-29 Last updated: 2017-12-06Bibliographically approved
33. Electronic structure, mechanical and optical properties of In2O3 with hybrid density functional (HSE06)
Open this publication in new window or tab >>Electronic structure, mechanical and optical properties of In2O3 with hybrid density functional (HSE06)
(English)In: Solid State Communications, ISSN 0038-1098, E-ISSN 1879-2766Article in journal (Refereed) Submitted
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-204959 (URN)
Available from: 2013-08-13 Created: 2013-08-13 Last updated: 2017-12-06Bibliographically approved
34. Surface states and ferromagnetism in crystalline YCrO3
Open this publication in new window or tab >>Surface states and ferromagnetism in crystalline YCrO3
(English)Manuscript (preprint) (Other academic)
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-204960 (URN)
Available from: 2013-08-13 Created: 2013-08-13 Last updated: 2014-01-08
35. High Pressure Phase Transition and Electronic, Mechanical Properties of Ferroelectric Material: PbTiO3
Open this publication in new window or tab >>High Pressure Phase Transition and Electronic, Mechanical Properties of Ferroelectric Material: PbTiO3
(English)Manuscript (preprint) (Other academic)
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-204961 (URN)
Available from: 2013-08-13 Created: 2013-08-13 Last updated: 2014-01-08
36. Atomistic study of promising catalyst and electrode material for memory capacitors: Platinum Oxides
Open this publication in new window or tab >>Atomistic study of promising catalyst and electrode material for memory capacitors: Platinum Oxides
Show others...
2013 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 79, 804-810 p.Article in journal (Refereed) Published
Abstract [en]

Platinum oxides have the technological importance as evidenced by numerous studies concentrating on their crystal structures to attain the clear atomistic understanding but the controversy exists between the experimental and theoretical studies. In our present study, we report the electronic and optical properties of crystalline PtO and PtO2 on the basis of Heyd-Scuseria-Ernzerhof (HSE06) functional within the framework of the density functional theory (DFT). We present the structural parameters, electronic and optical properties of several proposed structures of PtO and PtO2. We find that PtS-type structure of PtO and CaCl2-type structure of PtO2 are the most stable structures of these materials on the basis of hybrid functional and they appear to be semiconductors with band gap values of 0.87 eV and 1.85 eV, respectively. The mechanical stability of these structures is also confirmed by calculating the phonon band structures. The corresponding structural parameters are found in good agreement with experimental values. Furthermore, we present the bader charge analysis and optical properties of these phases. 

National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-204962 (URN)10.1016/j.commatsci.2013.07.021 (DOI)000324471100102 ()
Available from: 2013-08-13 Created: 2013-08-13 Last updated: 2017-12-06Bibliographically approved
37. High pressure, mechanical, and optical properties of ZrW2O8
Open this publication in new window or tab >>High pressure, mechanical, and optical properties of ZrW2O8
2011 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 109, no 3, 033510- p.Article in journal (Refereed) Published
Abstract [en]

In this paper, we present the high pressure studies of well known negative thermal expansion material ZrW2O8 on the basis of our density functional theory calculations. We reproduce the experimental alpha and gamma crystal structures of ZrW2O8. We calculate the transition pressure (from alpha to gamma) of this material to be approximate to 26 kbar. Our calculated positional and axial parameters are in an excellent agreement with the available experimental values for the both alpha and gamma phases of this material. Then we study the mechanical properties of this material. We calculate the elastic constants, bulk, shear and Young's moduli, Poisson's ratio, and Debye temperature of alpha-ZrW2O8. In our study, we find that the generalized gradient approximation method fails to obtain the correct values while the local density approximation (LDA) method successfully reproduces the experimental bulk modulus of ZrW2O8. Our calculated values of the shear and Young's moduli, Poisson's ratio, and Debye temperature of alpha-ZrW2O8 with LDA method are also in good agreement with the experimental results. Finally, we predict and analyze the optical properties of this material.

National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-148942 (URN)10.1063/1.3544487 (DOI)000287366000023 ()
Note

Correction in: Journal of Applied Physics, 2011, Vol. 109, issue. 7, article nr. 079903

Available from: 2011-03-15 Created: 2011-03-14 Last updated: 2017-12-11
38. Molecular dynamics study of amorphous Ga-doped In2O3: a promising material for phase change memory devices
Open this publication in new window or tab >>Molecular dynamics study of amorphous Ga-doped In2O3: a promising material for phase change memory devices
2013 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 103, no 7, 072113Article in journal (Refereed) Published
Abstract [en]

In this paper, we employ the ab-initio molecular dynamics simulations, within the framework of density functional theory, to construct and characterize the amorphous structure of gallium-doped indium oxide. The electronic properties of amorphous and crystalline structures of Ga:In2O3 are investigated and compared by calculating the density of states, radial distribution function, bond angle distribution, and Bader charge analysis. We observe the band gap closure in amorphous structure, which corresponds to semiconductor to metallic transition in this material on amorphization. Our calculated results show the same characteristics of Ga:In2O3 with other phase change memory (PCM) materials available in literature and suggest it a promising candidate for PCM devices.

National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-204964 (URN)10.1063/1.4818788 (DOI)000323769000044 ()
Funder
Swedish Research Council
Available from: 2013-08-13 Created: 2013-08-13 Last updated: 2017-12-06Bibliographically approved
39. Hybrid density functional study of electronic and optical properties of phase change memory material: Ge2Sb2Te5
Open this publication in new window or tab >>Hybrid density functional study of electronic and optical properties of phase change memory material: Ge2Sb2Te5
2013 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 113, no 3, 033510- p.Article in journal (Refereed) Published
Abstract [en]

In this article, we use hybrid density functional (HSE06) to study the crystal and electronic structures and optical properties of well known phase change memory material Ge2Sb2Te5. We calculate the structural parameters, band gaps, and dielectric functions of three stable structures of this material. We also analyze the electron charge distribution using the Bader's theory of charge analysis. We find that hybrid density functional slightly overestimates the value of "c" parameter. However, overall, our results calculated with the use of hybrid density functional (HSE06) are very close to available experimental values than calculated with the use of Perdew Burke-Ernzerhof functional. Specifically, the electronic band gap values of this material calculated with HSE06 are in good agreement with the available experimental data in the literature. Furthermore, we perform the charge analysis and find that naive ionic model fails to explain the charge distribution between the constituent atoms, showing the complex nature of this compound.

National Category
Natural Sciences
Identifiers
urn:nbn:se:uu:diva-195377 (URN)10.1063/1.4775715 (DOI)000313670600020 ()
Available from: 2013-02-25 Created: 2013-02-25 Last updated: 2017-12-06Bibliographically approved
40. Pressure-Induced and Mn Content Driven Phase Transitions in Ternary Chalcopyrite
Open this publication in new window or tab >>Pressure-Induced and Mn Content Driven Phase Transitions in Ternary Chalcopyrite
Show others...
(English)Manuscript (preprint) (Other academic)
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-204966 (URN)
Available from: 2013-08-13 Created: 2013-08-13 Last updated: 2014-01-08
41. Role of correlation effects in the superconducting material: InV6S8
Open this publication in new window or tab >>Role of correlation effects in the superconducting material: InV6S8
2011 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 99, no 22, 221904- p.Article in journal, Letter (Refereed) Published
Abstract [en]

In this letter, we present the high pressure studies to compute the structural parameters and electronic structure of InV(6)S(8), using the first principles density functional theory (DFT) and DFT+U methods. While LDA and GGA fail to give the correct electronic and structural properties, the DFT+U method performs well to reproduce the experimental observed quantities of InV(6)S(8). We analyze the electronic structures and nesting of InV(6)S(8) at different pressure values and show that the nesting of energy bands reduces with compression. Finally, we conclude that the Hubbard like correction is necessary to take into account the correlation effects, which are very important in the correct description of InV(6)S(8), by choosing the moderate value of U.

National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-167654 (URN)10.1063/1.3664219 (DOI)000298244500019 ()
Note

Correction in: Applied Physics Letters, vol. 100, issue 4, article nr. 049901, DOI: 10.1063/1.3679545

Available from: 2012-02-01 Created: 2012-01-31 Last updated: 2017-12-08

Open Access in DiVA

fulltext(3669 kB)2062 downloads
File information
File name FULLTEXT01.pdfFile size 3669 kBChecksum SHA-512
f403020bf011bfe953ad2ea938bd70483444890e131c68f11acd19ffbbdb992f39b7eeef2ed183722d4e214baf3893e047d7eadcccc5e1ba31a3ed457210f3f2
Type fulltextMimetype application/pdf
Buy this publication >>

Search in DiVA

By author/editor
Ramzan, Muhammad
By organisation
Materials Theory
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar
Total: 2062 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

isbn
urn-nbn

Altmetric score

isbn
urn-nbn
Total: 2157 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf