Journal
PHYSICAL REVIEW B
Volume 79, Issue 5, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.054432
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Funding
- U. S. Department of Energy [DE-FG02-86ER45259]
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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+ (d(7)) ions, which removes the C-3 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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