Effect of non-Heisenberg magnetic interactions on defects in ferromagnetic iron

  title={Effect of non-Heisenberg magnetic interactions on defects in ferromagnetic iron},
  author={Jacob B J Chapman and Pui-Wai Ma and Sergei L. Dudarev},
  journal={Physical Review B},
Fundamental flaws in the Heisenberg Hamiltonian are highlighted in the context of its application to BCC Fe, including the particular issues arising when modelling lattice defects. Exchange integrals are evaluated using the magnetic force theorem. The bilinear exchange coupling constants are calculated for all the interacting pairs of atomic magnetic moments in large simulation cells containing defects, enabling a direct mapping of the magnetic energy onto the Heisenberg Hamiltonian and… 
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    Physical review letters
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