Spin-Orbit Coupling in the ab initio Pseudopotential Framework
凝聚态物理
2007-05-23 v1
摘要
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.
引用
@article{arxiv.cond-mat/0010225,
title = {Spin-Orbit Coupling in the ab initio Pseudopotential Framework},
author = {G. Theurich and N. A. Hill},
journal= {arXiv preprint arXiv:cond-mat/0010225},
year = {2007}
}
备注
4 pages, 1 figure, 3 tables