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

@article{Lounis2010MappingTM,
  title={Mapping the magnetic exchange interactions from first principles: Anisotropy anomaly and application to Fe, Ni, and Co},
  author={Samir Lounis and Peter H. Dederichs},
  journal={Physical Review B},
  year={2010},
  volume={82},
  pages={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… 

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