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Using first‐principle band structure methods, we investigate the electronic and magnetic properties of Mn‐doped MgO in rock salt structure. Two approaches have been compared: the local spin‐density approximation (LSDA) and the LSDA + U with a Hubbard‐like Coulomb term. In both approximations, by reducing the lattice parameter, a transition from the high‐spin () to a low‐spin () state has...
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