Spin-orbit coupling with ultrasoft pseudopotentials: Application to Au and Pt

被引：254

作者：

Dal Corso, A

Conte, AM

机构：

[1] SISSA, I-34014 Trieste, Italy

[2] Natl Simulat Ctr, INFM, DEMOCRITOS, Trieste, Italy

来源：

PHYSICAL REVIEW B | 2005年 / 71卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.71.115106

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We show how to include the spin-orbit coupling in electronic structure calculations of crystalline solids based on plane waves and ultrasoft pseudopotentials. The spin-orbit split electronic band structures of fcc-Au and of fcc-Pt are calculated by fully relativistic pseudopotentials derived from an atomic Dirac-like equation. The results are compared with accurate all-electron calculations available in the literature.

引用

页数：8

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