Structural, Electronic, and Magnetic Properties of MnO

Details Structural, Electronic, and Magnetic Properties of MnO Structural, Electronic, and Magnetic Properties of MnO

2000-12-18

arxiv.org/abs/cond-mat/0012340v3

Phys. Rev. B 64, 024403 (2001).

Physics

Condensed Matter

Submitted to Physical Review B. Replaced: regenerated figures to resolve font problems in automatically generated pdf

Scientific paper

10.1103/PhysRevB.64.024403

We calculate the structural, electronic, and magnetic properties of MnO from first principles, using the full-potential linearized augmented planewave method, with both local-density and generalized-gradient approximations to exchange and correlation. We find the ground state to be of rhombohedrally distorted B1 structure with compression along the [111] direction, antiferromagnetic with type-II ordering, and insulating, consistent with experiment. We show that the distortion can be understood in terms of a Heisenberg model with distance dependent nearest-neighbor and next-nearest-neighbor couplings determined from first principles. Finally, we show that magnetic ordering can induce significant charge anisotropy, and give predictions for electric field gradients in the ground-state rhombohedrally distorted structure.

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