Ca3CoMnO6 is composed of CoMnO6 chains made up of face-sharing CoO6 trigonal prisms and MnO6 octahedra. The structural, magnetic, and ferroelectric properties of this compound were investigated on the basis of density functional theory calculations. Ca3CoMnO6 is found to undergo a Jahn-Teller distortion associated with the CoO6 trigonal prisms containing high-spin Co2+ (d7) ions, which removes the C3 rotational symmetry and hence uniaxial magnetism. However, the Jahn-Teller distortion is not strong enough to fully quench the orbital moment of the high-spin Co2+ ions thereby leading to an electronic state with substantial magnetic anisotropy. The Jahn-Teller distorted Ca3CoMnO6 in the magnetic ground state with up-up-down-down spin arrangement is predicted to have electric polarizations much greater than experimentally observed. Implications of the discrepancy between theory and experiment were discussed.
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