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American Physical Society, Physical review B, 1(80), 2009

DOI: 10.1103/physrevb.80.014408

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Exchange coupling in transition metal monoxides: Electronic structure calculations

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This paper is available in a repository.

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Abstract

An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach, implemented within the Korringa-Kohn-Rostoker band structure method, which is based on multiple scattering theory. The Heisenberg exchange constants are evaluated with the magnetic force theorem. Based on these the corresponding Neel temperatures T_N and spin wave dispersions are calculated. The Neel temperatures are obtained using mean field approximation, random phase approximation and Monte Carlo simulations. The pressure dependence of T_N is investigated using exchange constants calculated for different lattice constants. All the calculated results are compared to experimental data. ; Comment: 5 figures