Název:
The effect of spin-orbit coupling on energetics of tungsten and lead along the trigonal displacive phase transformation path
Autoři:
Legut, Dominik ; Friák, Martin ; Šob, Mojmír Typ dokumentu: Příspěvky z konference Konference/Akce: Juniormat'01, Brno (CZ), 2001-09-19 / 2001-09-20
Rok:
2001
Jazyk:
eng
Abstrakt: 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.
Klíčová slova:
ab initio; displacive transformation path; spin-orbit coupling Číslo projektu: CEZ:AV0Z2041904 (CEP), IAA1010817 (CEP), GA106/99/1178 (CEP), OC P3.10 Poskytovatel projektu: GA AV ČR, GA ČR, GA MŠk Zdrojový dokument: Proceedings of the International Conference Juniormat'01, ISBN 80-214-1885-0
Instituce: Ústav fyziky materiálů AV ČR
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Informace o dostupnosti dokumentu:
Dokument je dostupný v příslušném ústavu Akademie věd ČR. Původní záznam: http://hdl.handle.net/11104/0074526