Momentum-dependent susceptibilities and magnetic exchange in bcc iron from supercell dynamical mean-field theory calculations

A. S. Belozerov, A. A. Katanin, V. I. Anisimov

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14 Citations (Scopus)

Abstract

We analyze the momentum and temperature dependences of the magnetic susceptibilities and magnetic exchange interaction in paramagnetic bcc iron by a combination of density functional theory and dynamical mean-field theory (DFT+DMFT). By considering a general derivation of the orbital-resolved effective model for spin degrees of freedom for Hund's metals, we relate momentum-dependent susceptibilities in the paramagnetic phase to the magnetic exchange. We then calculate nonuniform orbital-resolved susceptibilities at high-symmetry wave vectors by constructing appropriate supercells in the DMFT approach. Extracting the irreducible parts of susceptibilities with respect to Hund's exchange interaction, we determine the corresponding orbital-resolved exchange interactions, which are then interpolated to the whole Brillouin zone. Using the spherical model we estimate the temperature dependence of the resulting exchange between local moments.

Original languageEnglish
Article number075108
JournalPhysical Review B
Volume96
Issue number7
DOIs
Publication statusPublished - 7 Aug 2017
Externally publishedYes

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