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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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