Transition between high-spin and low-spin states in Mn-doped MgO

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 () to a low-spin () 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.