Structural, electronic, and magnetic properties of MnO - art. no. 024403

We calculate the structural, electronic, and magnetic properties of MnO fro m first principles, using the full-potential linearized augmented plane-wav e method, with both local-density and generalized-gradient approximations t o exchange and correlation. We find the ground state to be of rhombohedrall y distorted B1 structure with compression along the [111] direction, antife rromagnetic with type-II ordering, and insulating, consistent with experime nt. We show that the distortion can be understood in terms of a Heisenberg model with distance dependent nearest-neighbor and next-nearest-neighbor in teractions determined from first principles. Finally, we show that magnetic ordering can induce significant charge anisotropy, and give predictions fo r electric-field gradients in the observed rhombohedrally distorted structu re.