Journal
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
Volume 26, Issue 5, Pages 1963-1972Publisher
SPRINGER
DOI: 10.1007/s10948-012-2071-6
Keywords
Manganese telluride; Structural and magnetic properties; Phases; First principles calculation; Exchange and correlation
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Funding
- FFW (Austria) within the SFB InfraRed Optical Nanostructures (IRON), the European Theoretical Spectroscopy Facility [211956]
- Deutsche Forschungsgemeinschaft [Be 1346/20-1]
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We present ab initio studies of NiAs, zinc-blende, wurtzite, and rocksalt MnTe with possible magnetic arrangements of Mn atoms using spin-polarized density functional theory and generalized gradient approximation for exchange and correlation. The impact of an empirical on-site Coulomb interaction U on the lattice constants and ground-state energies is especially studied for antiferromagnetic NiAs and zinc-blende phases, for which contradictory results are found. While U = 0 eV gives the correct energetic ordering of the crystal structures, the experimental lattice constants can only be reproduced for finite U = 2, ... ,4 eV. The Hubbard U also strongly influences the magnitude of the magnetic interaction parameters and hence the transition temperatures. In order to obtain Neel temperatures in agreement with experiment a value of about U = 4 eV is needed. We demonstrate how U affects the magnetic coupling via the localization of the Mn3d orbitals.
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