Publication details
The effect of spin-orbit coupling on energetics of tungsten and lead along the trigonal displacive phase transformation path
| Authors | |
|---|---|
| Year of publication | 2001 |
| Type | Article in Proceedings |
| Conference | Proceedings of the International Conference Juniormat'01 |
| MU Faculty or unit | |
| Citation | |
| Field | Solid matter physics and magnetism |
| Keywords | ab initio; spin-orbit coupling; displacive transformation path |
| Description | 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. |