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Analytic Spin-Orbit Coupling Matrix Element Formulae in FLAPW Calculations

✍ Scribed by S.J. Youn; Wolfgang Mannstadt; A.J. Freeman

Publisher: Elsevier Science
Year: 2001
Tongue: English
Weight: 42 KB
Volume: 172
Category: Article
ISSN: 0021-9991
DOI: 10.1006/jcph.2001.6830

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✦ Synopsis

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-orbit coupling interactions. We present simple analytic formulae for calculating FLAPW spin-orbit matrix elements. These will serve to simplify the calculations and save computational time.

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