ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


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

R. Drautz, M. Fähnle.

Physical Review B, 69, 104404 , (2004)

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.

Keyword(s): exchange interactions; ferromagnetic metals; systems
DOI: 10.1103/PhysRevB.69.104404
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