First-principles calculations of magnetic interactions in correlated systems

被引：209

作者：

Katsnelson, MI ^{[1
]}

Lichtenstein, AI

机构：

[1] Russian Acad Sci, Inst Met Phys, Ekaterinburg 620219, Russia

[2] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

来源：

PHYSICAL REVIEW B | 2000年 / 61卷 / 13期

关键词：

D O I：

10.1103/PhysRevB.61.8906

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a method to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self-energy. The analog of "local force theorem" in the density-functional theory is proven for highly correlated systems. The expressions for effective exchange parameters, Dzialoshinskii-Moriya interaction, and magnetic anisotropy are derived. The first-principles calculations of magnetic excitation spectrum for ferromagnetic iron, with the local correlation effects from the numerically exact QMC scheme, are presented.

引用

页码：8906 / 8912

页数：7

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