Electron and positron characteristics of group IV metal dihydrides

Abstract

Self-consistent calculations of the electronic structure of TiH₂, ZrH₂ and HfH₂ were performed by the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA). The band structure of non-stoichiometric ZrH_1.75 was calculated as well. The effect of a hydrogen vacancy on the electron characteristics of zirconium dihydride was analyzed. The positron states, lifetime and the contributions of electron states to the electron-positron annihilation (EPA) processes were calculated in low positron density approximation. The results obtained are in satisfactory agreement with the experimental and other theoretical data.

Original language	English
Pages (from-to)	1041-1047
Number of pages	7
Journal	International Journal of Hydrogen Energy
Volume	21
Issue number	11-12 SPEC. ISS.
DOIs	https://doi.org/10.1016/s0360-3199(96)00100-0
Publication status	Published - 1996
Externally published	Yes

ASJC Scopus subject areas

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

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10.1016/s0360-3199(96)00100-0

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title = "Electron and positron characteristics of group IV metal dihydrides",

abstract = "Self-consistent calculations of the electronic structure of TiH2, ZrH2 and HfH2 were performed by the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA). The band structure of non-stoichiometric ZrH1.75 was calculated as well. The effect of a hydrogen vacancy on the electron characteristics of zirconium dihydride was analyzed. The positron states, lifetime and the contributions of electron states to the electron-positron annihilation (EPA) processes were calculated in low positron density approximation. The results obtained are in satisfactory agreement with the experimental and other theoretical data.",

author = "Kulkova, {S. E.} and Muryzhnikova, {O. N.} and Beketov, {K. A.}",

year = "1996",

doi = "10.1016/s0360-3199(96)00100-0",

language = "English",

volume = "21",

pages = "1041--1047",

journal = "International Journal of Hydrogen Energy",

issn = "0360-3199",

publisher = "Elsevier Limited",

number = "11-12 SPEC. ISS.",

}

TY - JOUR

T1 - Electron and positron characteristics of group IV metal dihydrides

AU - Kulkova, S. E.

AU - Muryzhnikova, O. N.

AU - Beketov, K. A.

PY - 1996

Y1 - 1996

N2 - Self-consistent calculations of the electronic structure of TiH2, ZrH2 and HfH2 were performed by the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA). The band structure of non-stoichiometric ZrH1.75 was calculated as well. The effect of a hydrogen vacancy on the electron characteristics of zirconium dihydride was analyzed. The positron states, lifetime and the contributions of electron states to the electron-positron annihilation (EPA) processes were calculated in low positron density approximation. The results obtained are in satisfactory agreement with the experimental and other theoretical data.

AB - Self-consistent calculations of the electronic structure of TiH2, ZrH2 and HfH2 were performed by the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA). The band structure of non-stoichiometric ZrH1.75 was calculated as well. The effect of a hydrogen vacancy on the electron characteristics of zirconium dihydride was analyzed. The positron states, lifetime and the contributions of electron states to the electron-positron annihilation (EPA) processes were calculated in low positron density approximation. The results obtained are in satisfactory agreement with the experimental and other theoretical data.

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U2 - 10.1016/s0360-3199(96)00100-0

DO - 10.1016/s0360-3199(96)00100-0

M3 - Article

AN - SCOPUS:0030287761

VL - 21

SP - 1041

EP - 1047

JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

SN - 0360-3199

IS - 11-12 SPEC. ISS.

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