Počet záznamů: 1
The effect of spin-orbit coupling on energetics of tungsten and lead along the trigonal displacive phase transformation path
- 1.0177607 - UFM-A 20013251 RIV SIGLE CZ eng K - Konferenční příspěvek (tuzemská konf.)
Legut, Dominik - Friák, Martin - Šob, Mojmír
The effect of spin-orbit coupling on energetics of tungsten and lead along the trigonal displacive phase transformation path.
Proceedings of the International Conference Juniormat'01. Brno: Institute of Materials Engineering, Brno University of Technology, 2001, s. 198-201. ISBN 80-214-1885-0.
[Juniormat'01. Brno (CZ), 19.09.2001-20.09.2001]
Grant CEP: GA AV ČR IAA1010817; GA ČR GA106/99/1178; GA MŠMT OC P3.10
Výzkumný záměr: CEZ:AV0Z2041904
Klíčová slova: ab initio * spin-orbit coupling * displacive transformation path
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
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.
Trvalý link: http://hdl.handle.net/11104/0074526
Počet záznamů: 1