Analytic spin-orbit coupling matrix element formulae in FLAPW calculations

Authors
Youn, SJ Mannstadt, W Freeman, AJ
Citation
Sj. Youn et al., Analytic spin-orbit coupling matrix element formulae in FLAPW calculations, J COMPUT PH, 172(1), 2001, pp. 387-391
Citations number
7
Categorie Soggetti
Physics
Journal title
JOURNAL OF COMPUTATIONAL PHYSICS
ISSN journal
00219991 → ACNP
Volume
172
Issue
1
Year of publication
2001
Pages
387 - 391
Database
ISI
SICI code
0021-9991(20010901)172:1<387:ASCMEF>2.0.ZU;2-1
Abstract
The full-potential, linearized augmented, plane wave (FLAPW) method is used widely for accurate electronic structure calculations. For the electronic structure of solids with heavy elements, it is necessary to include spin-or bit coupling interactions. We present simple analytic formulae for calculat ing FLAPW spin-orbit matrix elements. These will serve to simplify the calc ulations and save computational time. (C) 2001 Academic Press.