Mapping the magnetic exchange interactions from first principles: Anisotropy anomaly and application to Fe, Ni, and Co

Details Mapping the magnetic exchange interactions from first principles: Anisotropy anomaly and application to Fe, Ni, and Co Mapping the magnetic exchange interactions from first principles: Anisotropy anomaly and application to Fe, Ni, and Co

2010-10-01

arxiv.org/abs/1010.0273v2

Phys. Rev. B 82, 180404(R) (2010)

Physics

Condensed Matter

Materials Science

11 pages, 1 figure

Scientific paper

10.1103/PhysRevB.82.180404

Mapping the magnetic exchange interactions from model Hamiltonian to density functional theory is a crucial step in multi-scale modeling calculations. Considering the usual magnetic force theorem but with arbitrary rotational angles of the spin moments, a spurious anisotropy in the standard mapping procedure is shown to occur provided by bilinear-like contributions of high order spin interactions. The evaluation of this anisotropy gives a hint on the strength of non-bilinear terms characterizing the system under investigation.

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