Transition between high‐spin and low‐spin states in Mn‐doped MgO. Issue 4 (14th February 2014) - Meskine, S.
Abstract 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 (S=5/2) to a low‐spin (S=1/2) state has been found. The high‐spin state is insulating, whereas the low‐spin state corresponds to a half‐metallic ferromagnet if the Jahn–Teller effect can be avoided.