Electronic structure of zirconium dihydride

Abstract

Self-consistent calculations of the electronic structure of zirconium dihydride are performed in the cubic and the tetragonal phases by the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA). The band structure of non-stoichiometric ZrH_1.75 is calculated as well. The effect of the tetragonal distortion and the hydrogen vacancies on the electronic structure and the phase transition in the group IV-metal dihydrides is discussed. It is shown that a satisfactory agreement with the experimental photoelectron spectra is achieved.

Original language	English
Pages (from-to)	207-215
Number of pages	9
Journal	International Journal of Hydrogen Energy
Volume	24
Issue number	2
DOIs	https://doi.org/10.1016/S0360-3199(98)00055-X
Publication status	Published - 1 Mar 1999
Externally published	Yes
Event	Proceedings of the 1997 5th International Conference of Hydrogen Materials Science and Chemistry of Metal Hydrides, ICHMS-97 - Katsiveli, Yalta, UKR Duration: 2 Sep 1997 → 8 Sep 1997

ASJC Scopus subject areas

Renewable Energy, Sustainability and the Environment
Fuel Technology
Condensed Matter Physics
Energy Engineering and Power Technology

Access to Document

10.1016/S0360-3199(98)00055-X

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title = "Electronic structure of zirconium dihydride",

abstract = "Self-consistent calculations of the electronic structure of zirconium dihydride are performed in the cubic and the tetragonal phases by the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA). The band structure of non-stoichiometric ZrH1.75 is calculated as well. The effect of the tetragonal distortion and the hydrogen vacancies on the electronic structure and the phase transition in the group IV-metal dihydrides is discussed. It is shown that a satisfactory agreement with the experimental photoelectron spectra is achieved.",

author = "Kul'kova, {S. E.} and Muryzhnikova, {O. N.}",

note = "Funding Information: It is a pleasure to thank Dr I.I. Naumov and Dr O.V. Boev for helpful discussions and DrN.V. Melnikova for help in translation. This work was supported, in part, by the International SorosScience Foundation Grants N a96-2361 and N a97-684. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.; Proceedings of the 1997 5th International Conference of Hydrogen Materials Science and Chemistry of Metal Hydrides, ICHMS-97 ; Conference date: 02-09-1997 Through 08-09-1997",

year = "1999",

month = mar,

day = "1",

doi = "10.1016/S0360-3199(98)00055-X",

language = "English",

volume = "24",

pages = "207--215",

journal = "International Journal of Hydrogen Energy",

issn = "0360-3199",

publisher = "Elsevier Limited",

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TY - JOUR

T1 - Electronic structure of zirconium dihydride

AU - Kul'kova, S. E.

AU - Muryzhnikova, O. N.

N1 - Funding Information: It is a pleasure to thank Dr I.I. Naumov and Dr O.V. Boev for helpful discussions and DrN.V. Melnikova for help in translation. This work was supported, in part, by the International SorosScience Foundation Grants N a96-2361 and N a97-684. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.

PY - 1999/3/1

Y1 - 1999/3/1

N2 - Self-consistent calculations of the electronic structure of zirconium dihydride are performed in the cubic and the tetragonal phases by the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA). The band structure of non-stoichiometric ZrH1.75 is calculated as well. The effect of the tetragonal distortion and the hydrogen vacancies on the electronic structure and the phase transition in the group IV-metal dihydrides is discussed. It is shown that a satisfactory agreement with the experimental photoelectron spectra is achieved.

AB - Self-consistent calculations of the electronic structure of zirconium dihydride are performed in the cubic and the tetragonal phases by the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA). The band structure of non-stoichiometric ZrH1.75 is calculated as well. The effect of the tetragonal distortion and the hydrogen vacancies on the electronic structure and the phase transition in the group IV-metal dihydrides is discussed. It is shown that a satisfactory agreement with the experimental photoelectron spectra is achieved.

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U2 - 10.1016/S0360-3199(98)00055-X

DO - 10.1016/S0360-3199(98)00055-X

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AN - SCOPUS:0032639456

VL - 24

SP - 207

EP - 215

JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

SN - 0360-3199

IS - 2

T2 - Proceedings of the 1997 5th International Conference of Hydrogen Materials Science and Chemistry of Metal Hydrides, ICHMS-97

Y2 - 2 September 1997 through 8 September 1997

ER -