HYDROGEN SOLID IN SELF-INTERACTION-CORRECTED LOCAL-SPIN-DENSITY APPROXIMATION

被引：26

作者：

SVANE, A ^{[1
]}

GUNNARSSON, O ^{[1
]}

机构：

[1] MAX PLANCK INST FESTKORPERFORSCH, W-7000 STUTTGART 80, GERMANY

来源：

SOLID STATE COMMUNICATIONS | 1990年 / 76卷 / 06期

关键词：

D O I：

10.1016/0038-1098(90)90641-N

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We study the hydrogen solid in the ab initio self-interaction corrected (SIC) local-spin-density (LSD) approximation. While the LSD approximation gives a Slater picture for the metal-insulator transition, the SIC-LSD approximation is shown to give a first order transition to an antiferromagnetic insulator, as in Mott's picture. For large lattice parameters, where the exact band gap is known, the SIC-LSD approximation gives a much better band gap than the LSD approximation. © 1990.

引用

页码：851 / 854

页数：4

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