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Structural, Electronic, and Magnetic Properties of MnO

J. E. Pask·D. J. Singh·I. I. Mazin·C. S. Hellberg·J. Kortus
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Abstract

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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J. E. Pask, D. J. Singh, I. I. Mazin, C. S. Hellberg, J. Kortus. 2001-03-03. Structural, Electronic, and Magnetic Properties of MnO. https://doi.org/10.1103/physrevb.64.024403

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