Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102378
Title: Calculation of exchange constants of the Heisenberg model in plane-wave-based methods using the Green's function approach
Authors: Korotin, D. M.
Mazurenko, V. V.
Anisimov, V. I.
Streltsov, S. V.
Issue Date: 2015
Publisher: American Physical Society
Citation: Calculation of exchange constants of the Heisenberg model in plane-wave-based methods using the Green's function approach / D. M. Korotin, V. V. Mazurenko, V. I. Anisimov, et al. — DOI 10.1103/PhysRevB.91.224405 // Physical Review B - Condensed Matter and Materials Physics. — 2015. — Vol. 91. — Iss. 22. — 224405.
Abstract: An approach to compute exchange parameters of the Heisenberg model in plane-wave-based methods is presented. This calculation scheme is based on the Green's function method and Wannier function projection technique. It was implemented in the framework of the pseudopotential method and tested on such materials as NiO, FeO, Li2MnO3, and KCuF3. The obtained exchange constants are in a good agreement with both the total energy calculations and experimental estimations for NiO and KCuF3. In the case of FeO our calculations explain the pressure dependence of the Néel temperature. Li2MnO3 turns out to be a Slater insulator with antiferromagnetic nearest-neighbor exchange defined by the spin splitting. The proposed approach provides a unique way to analyze magnetic interactions, since it allows one to calculate orbital contributions to the total exchange coupling and study the mechanism of the exchange coupling. © 2015 American Physical Society.
URI: http://hdl.handle.net/10995/102378
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84935006500
PURE ID: 331036
9892d034-ee7f-46b5-99f5-5a36ead40075
ISSN: 10980121
DOI: 10.1103/PhysRevB.91.224405
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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