LDA+U method applied for f-electron systems

被引：38

作者：

Harima, H ^{[1
]}

机构：

[1] Osaka Univ, Inst Sci & Ind Res, Dept Condensed Matter Phys, Ibaraki, Osaka 5670047, Japan

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2001年 / 226卷

关键词：

band theory; LDA plus U method; f-electron system; FLAPW method;

D O I：

10.1016/S0304-8853(00)01121-5

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In the LDA + U method. the effective potential should involve spin-flip components determined by a spin-dependent density matrix, due to the spin-orbit interactions, to describe a suitable ground state in f-electron systems even in non-magnetic compounds. Such calculations are carried out for Pr and UPd3. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：83 / 84

页数：2

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