Calculation of exchange constants of the Heisenberg model in plane-wave-based methods using the Green's function approach

Dm M. Korotin, V. V. Mazurenko, V. I. Anisimov, S. V. Streltsov

Research output: Contribution to journalArticlepeer-review

45 Citations (Scopus)

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.

Original languageEnglish
Article number224405
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume91
Issue number22
DOIs
Publication statusPublished - 4 Jun 2015
Externally publishedYes

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