Work

Self-consistent treatment of spin-orbit coupling in solids using relativistic fully separable ab initio pseudopotentials

Year: 2001

Type: article

Abstract: We describe the implementation of total angular momentum dependent pseudopotentials in a plane wave formulation of density functional theory. Our approach thus goes beyond the scalar-relativistic approximation usually made in ab initio pseudopotential calculations and explicitly includes spin-orbit coupling. We outline the necessary extensions and compare the results to available all-electron calculations and experimental data.

Source: Physical review. B, Condensed matter

DOI: 10.1103/physrevb.64.073106

Authors: Gerhard Theurich, Nicola A. Hill

Institution: University of California, Santa Barbara

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green