Analytic spin-orbit coupling matrix element formulae in FLAPW calculations

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


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 (US)
Pages (from-to)387-391
Number of pages5
JournalJournal of Computational Physics
Issue number1
StatePublished - Sep 1 2001


  • Electronic structure
  • Spin-orbit interaction

ASJC Scopus subject areas

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


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