Interplay between Jahn-Teller instability, uniaxial magnetism and ferroelectricity in Ca3CoMnO6
Abstract
The structural, magnetic, and ferroelectric properties of Ca3CoMnO6, which consists of CoMnO6 chains parallel to the c-axis, 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 large magnetic anisotropy. The Jahn-Teller distorted Ca3CoMnO6 in the magnetic ground state with up-up-down-down spin arrangement is predicted to have strong electric polarization not only along the c-axis but also perpendicular to the c-axis.Keywords
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