Spin-cluster expansion:: Parametrization of the general adiabatic magnetic energy surface with ab initio accuracy -: art. no. 104404

被引：90

作者：

Drautz, R ^{[1
]}

Fähnle, M ^{[1
]}

机构：

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

来源：

PHYSICAL REVIEW B | 2004年 / 69卷 / 10期

关键词：

D O I：

10.1103/PhysRevB.69.104404

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Based on the adiabatic approximation, a method for the evaluation of magnetic interactions in solids is presented which includes arbitrarily complex multispin interactions on the atomic level with ab initio accuracy. The spin-cluster expansion method thereby allows the accurate and fast treatment of the energetics of spin-canted systems and of the dynamic and thermodynamic properties in adiabatic approximation. It comprises the cluster expansion method of a generalized Ising model that is frequently employed in alloy theory.

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页数：6

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