Analytic spin-orbit coupling matrix element formulae in FLAPW calculations

S. J. Youn, Wolfgang Mannstadt, A. J. Freeman

Research output: Contribution to journalArticle

1 Citation (Scopus)

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-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.

Original languageEnglish
Pages (from-to)387-391
Number of pages5
JournalJournal of Computational Physics
Volume172
Issue number1
DOIs
Publication statusPublished - Sep 1 2001

    Fingerprint

Keywords

  • Electronic structure
  • FLAPW
  • Spin-orbit interaction

ASJC Scopus subject areas

  • Numerical Analysis
  • Modelling and Simulation
  • Physics and Astronomy (miscellaneous)
  • Physics and Astronomy(all)
  • Computer Science Applications
  • Computational Mathematics
  • Applied Mathematics

Cite this