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National Repository of Grey Literature 1 records found  Search took 0.00 seconds. 
The effect of spin-orbit coupling on energetics of tungsten and lead along the trigonal displacive phase transformation path
 Legut, Dominik ; Friák, Martin ; Šob, Mojmír
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.
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