Ab initio calculation of the torques acting on localized magnetic moments including incomplete-basis-set corrections

被引：7

作者：

Grotheer, O ^{[1
]}

Fähnle, M ^{[1
]}

机构：

[1] Max Planck Inst Met Forsch, D-70569 Stuttgart, Germany

来源：

PHYSICAL REVIEW B | 1999年 / 59卷 / 21期

关键词：

D O I：

10.1103/PhysRevB.59.13965

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Analytical expressions for the incomplete-basis-set corrections to the Hellmann-Feynman torques acting on localized magnetic moments are derived within the framework of linear band-structure methods. The so-obtained torques are compared with the torques calculated numerically from the change in total energy for the case of body-centered Fe where the magnetic moments on the two simple cubic sublattices are rotated against each other from the ferromagnetic to the antiferromagnetic configuration.[S0163-1829(99)01021-8].

引用

页码：13965 / 13972

页数：8

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