Spin-Orbit Coupling in the ab initio Pseudopotential Framework

2000/10/17 by G. Theurich, G. Theurichand, Theurich, G. +3
Physics and Astronomy · #Atomic and Subatomic Physics Research #Condensed Matter (cond-mat) #Cosmology and Gravitation Theories #FOS: Physical sciences #Pulsars and Gravitational Waves Research #cond-mat

paper · pdf · doi:10.48550/arxiv.cond-mat/0010225

4 pages, 1 figure, 3 tables

arxiv created 2000/10/17 · openalex publication_date 2000/10/17 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

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.

Related

• Accurate and efficient treatment of spin-orbit coupling via second variation employing local orbitals
• Relativistic Spin-Lattice Interaction Compatible with Discrete Translation Symmetry in Solids
• Spin-coupled molecular orbitals: chemical intuition meets quantum chemistry
• Numerical solution of the radial Dirac equation in pseudopotential construction
• Generalized Kohn-Sham Approach for the Electronic Band Structure of Spin-Orbit Coupled Materials