Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102077
Title: Momentum-dependent susceptibilities and magnetic exchange in bcc iron from supercell dynamical mean-field theory calculations
Authors: Belozerov, A. S.
Katanin, A. A.
Anisimov, V. I.
Issue Date: 2017
Publisher: American Physical Society
Citation: Belozerov A. S. 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. — DOI 10.1103/PhysRevB.96.075108 // Physical Review B. — 2017. — Vol. 96. — Iss. 7. — 075108.
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. © 2017 American Physical Society.
URI: http://hdl.handle.net/10995/102077
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85028999666
PURE ID: 2036237
ISSN: 24699950
DOI: 10.1103/PhysRevB.96.075108
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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