Analytic spin-orbit coupling matrix element formulae in FLAPW calculations

S. J. Youn, Wolfgang Mannstadt, Arthur 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

Orbits
plane waves
electronic structure
orbits
Electronic structure
heavy elements
matrices
Spin waves
interactions

Keywords

  • Electronic structure
  • FLAPW
  • Spin-orbit interaction

ASJC Scopus subject areas

  • Computer Science Applications
  • Physics and Astronomy(all)

Cite this

Analytic spin-orbit coupling matrix element formulae in FLAPW calculations. / Youn, S. J.; Mannstadt, Wolfgang; Freeman, Arthur J.

In: Journal of Computational Physics, Vol. 172, No. 1, 01.09.2001, p. 387-391.

Research output: Contribution to journalArticle

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