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@inproceedings{383836,
author = {Legut, Dominik and Friák, Martin and Šob, Mojmír},
address = {Brno, Česká republika},
booktitle = {Proceedings of the International Conference Juniormat'01},
keywords = {ab initio; spin-orbit coupling; displacive transformation path},
language = {eng},
location = {Brno, Česká republika},
isbn = {80-214-1885-0},
pages = {198-201},
publisher = {Institute of Materials Engineering, Brno University of Technology, Brno 2001},
title = {The effect of spin-orbit coupling on energetics of tungsten and lead along the trigonal displacive phase transformation path},
year = {2001}
}
TY - JOUR
ID - 383836
AU - Legut, Dominik - Friák, Martin - Šob, Mojmír
PY - 2001
TI - The effect of spin-orbit coupling on energetics of tungsten and lead along the trigonal displacive phase transformation path
PB - Institute of Materials Engineering, Brno University of Technology, Brno 2001
CY - Brno, Česká republika
SN - 8021418850
KW - ab initio
KW - spin-orbit coupling
KW - displacive transformation path
N2 - Total energy calculations using full potential linearised augmented plane wave (FLAPW) method were performed along a trigonal displacive phase transformation path in tungsten and lead. In case of lead, we have found a significant influence of spin-orbit (SO) coupling on the total energy profile. Symmetry-dictated and other extrema of the total energy along the deformation path were analyzed. Total energy calculations show that all higher-energy cubic structures studied are locally unstable with respect to trigonal deformation. The elastic constants are calculated and compared with experimental data.
ER -
LEGUT, Dominik, Martin FRIÁK a Mojmír ŠOB. The effect of spin-orbit coupling on energetics of tungsten and lead along the trigonal displacive phase transformation path. In \textit{Proceedings of the International Conference Juniormat'01}. Brno, Česká republika: Institute of Materials Engineering, Brno University of Technology, Brno 2001, 2001, s.~198-201. ISBN~80-214-1885-0.
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