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Spin-cluster expansion: Parametrization of the general adiabatic magnetic energy surface with ab initio accuracy

2004; American Physical Society; Volume: 69; Issue: 10 Linguagem: Inglês

10.1103/physrevb.69.104404

1550-235X

Ralf Drautz, M. Fähnle,

Physics of Superconductivity and Magnetism

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.