Original title: The effect of spin-orbit coupling on energetics of tungsten and lead along the trigonal displacive phase transformation path
Authors: Legut, Dominik ; Friák, Martin ; Šob, Mojmír
Document type: Papers
Conference/Event: Juniormat'01, Brno (CZ), 2001-09-19 / 2001-09-20
Year: 2001
Language: eng
Abstract: 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.
Keywords: ab initio; displacive transformation path; spin-orbit coupling
Project no.: CEZ:AV0Z2041904 (CEP), IAA1010817 (CEP), GA106/99/1178 (CEP), OC P3.10
Funding provider: GA AV ČR, GA ČR, GA MŠk
Host item entry: Proceedings of the International Conference Juniormat'01, ISBN 80-214-1885-0

Institution: Institute of Physics of Materials AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0074526

Permalink: http://www.nusl.cz/ntk/nusl-26448


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Research > Institutes ASCR > Institute of Physics of Materials
Conference materials > Papers