Spin angular gradient approximation in the density functional theory

被引：18

作者：

Katsnelson, MI ^{[1
]}

Antropov, VP ^{[1
]}

机构：

[1] Ames Lab, Ames, IA 50011 USA

来源：

PHYSICAL REVIEW B | 2003年 / 67卷 / 14期

关键词：

D O I：

10.1103/PhysRevB.67.140406

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A spin angular gradient approximation for the exchange correlation magnetic field in the density functional formalism is proposed. The usage of such corrections leads to a consistent spin dynamical approach beyond the local approximation. The proposed technique can be used in modern full potential band-structure methods. Contributions of spin angular gradient corrections to the spin stiffness constant of Fe and Ni are calculated. The obtained results indicate that the direct "potential" exchange in 3d magnets is rather small compared to the indirect "kinetic" exchange and thus justifies the dynamical aspect of the local density approximation in 3d metals.

引用

页数：4

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