First-principles study of the minimal model of magnetic interactions in Fe-based superconductors

J. K. Glasbrenner; J. P. Velev; I. I. Mazin

doi:10.1103/PhysRevB.89.064509

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First-principles study of the minimal model of magnetic interactions in Fe-based superconductors

J. K. Glasbrenner, J. P. Velev, I. I. Mazin

DOI 10.1103/PhysRevB.89.064509 · Physical Review B

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Abstract

Using noncollinear first-principles calculations, we perform a systematic study of the magnetic order in several families of ferropnictides. We find a fairly universal energy dependence on the magnetization order in all cases. Our results confirm that a simple Heisenberg model fails to account for the energy dependence of the magnetization in a couple of ways: first, a biquadratic term is present in all cases and, second, the magnetic moment softens depending on the orientation. We also find that hole doping substantially reduces the biquadratic contribution, although the antiferromagnetic stripe state remains stable within the whole range of doping concentrations, and thus the reported lack of the orthorhombicity in Na-doped BaFe2As2 is probably due to factors other than a sign reversal of the biquadratic term. Finally, we discover that even with the biquadratic term, there is a limit to the accuracy of mapping the density functional theory energetics onto Heisenberg-type models, independent of the range of the model.