Theory Department
Max Planck Institute of Microstructure Physics
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Fischer, G., Däne, M., Ernst, A., Bruno, P., Lüders, M., Szotek, Z., Temmerman, W. M., Hergert, W.

Exchange coupling in transition metal monoxides: Electronic structure calculations
Physical Review B 80, (1),pp 014408/1-11 (2009)
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 Néel temperatures TN and spin-wave dispersions are calculated. The Néel temperatures are obtained using mean-field approximation, random-phase approximation and Monte Carlo simulations. The pressure dependence of TN is investigated using exchange constants calculated for different lattice constants. All the calculated results are compared to experimental data.

TH-2009-21