TRANSITION-METAL OXIDES IN THE SELF-INTERACTION CORRECTED DENSITY-FUNCTIONAL FORMALISM

被引：542

作者：

SVANE, A ^{[1
]}

GUNNARSSON, O ^{[1
]}

机构：

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

来源：

PHYSICAL REVIEW LETTERS | 1990年 / 65卷 / 09期

关键词：

D O I：

10.1103/PhysRevLett.65.1148

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present a method for performing fully self-consistent, ab initio, self-interaction corrected, local-spin-density calculations. We demonstrate that the formalism correctly predicts that MnO, FeO, CoO, NiO, and CuO are antiferromagnetic insulators, and that VO is a nonmagnetic metal. The band gaps and moments are drastically improved compared with the local-spin-density approximation. © 1990 The American Physical Society.

引用

页码：1148 / 1151

页数：4

共 30 条

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