Analytic spin-orbit coupling matrix element formulae in FLAPW calculations

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

doi:10.1006/jcph.2001.6830

Analytic spin-orbit coupling matrix element formulae in FLAPW calculations

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

^*Corresponding author for this work

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

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 language	English (US)
Pages (from-to)	387-391
Number of pages	5
Journal	Journal of Computational Physics
Volume	172
Issue number	1
DOIs	https://doi.org/10.1006/jcph.2001.6830
State	Published - Sep 1 2001

Keywords

Electronic structure
FLAPW
Spin-orbit interaction

ASJC Scopus subject areas

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

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10.1006/jcph.2001.6830

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title = "Analytic spin-orbit coupling matrix element formulae in FLAPW calculations",

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.",

keywords = "Electronic structure, FLAPW, Spin-orbit interaction",

author = "Youn, {S. J.} and Wolfgang Mannstadt and Freeman, {A. J.}",

note = "Funding Information: This work was supported by DARPA (DAAG55-97-0130).",

year = "2001",

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AU - Youn, S. J.

AU - Mannstadt, Wolfgang

AU - Freeman, A. J.

N1 - Funding Information: This work was supported by DARPA (DAAG55-97-0130).

PY - 2001/9/1

Y1 - 2001/9/1

N2 - 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.

AB - 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.

KW - Electronic structure

KW - FLAPW

KW - Spin-orbit interaction

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DO - 10.1006/jcph.2001.6830

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JO - Journal of Computational Physics

JF - Journal of Computational Physics

IS - 1

ER -

Analytic spin-orbit coupling matrix element formulae in FLAPW calculations

Abstract

Keywords

ASJC Scopus subject areas

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