First-principles prediction of coexistence of magnetism and ferroelectricity in rhombohedral Bi2FeTiO6

Hong-Jian Feng; Fa-Min Liu

doi:10.1016/j.physleta.2007.10.039

paper

First-principles prediction of coexistence of magnetism and ferroelectricity in rhombohedral Bi2FeTiO6

arXiv:0710.2391 · doi:10.1016/j.physleta.2007.10.039

Abstract

First principles calculations based on the density functional theory within the local spin density approximation plus U(LSDA+U)scheme, show rhombohedral Bi $_{2}$ FeTiO $_{6}$ is a potential multiferroic in which the magnetism and ferroelectricity coexist . A ferromagnetic configuration with magnetic moment of 4 $μ_{B}$ per formula unit have been reported with respect to the minimum total energy. Spontaneous polarization of 27.3 $μ$ C/cm $^{2}$ , caused mainly by the ferroelectric distortions of Ti, was evaluated using the berry phase approach in the modern theory of polarization. The Bi-6s stereochemical activity of long-pair and the `d $^{0}$ -ness' criterion in off-centring of Ti were coexisting in the predicted new system. In view of the oxidation state of Bi $^{3 +}$ ,Fe $^{2 +}$ ,Ti $^{4 +}$ , and O $^{2 -}$ from the orbital-resolved density of states of the Bi-6p, Fe-3d,Ti-3d, and O-2p states,the valence state of Bi $_{2}$ FeTiO $_{6}$ in the rhombohedral phase was found to be Bi $_{2}$ $^{3 +}$ Fe $^{2 +}$ Ti $^{4 +}$ O $_{6}$ .

22 pages, 9 figures. submitted to Physics Letters A

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Towards ferroelectrically-controlled magnetism: Magnetoelectric effect in Fe/BaTiO3 multilayers

First-principles prediction of coexistence of magnetism and ferroelectricity in rhombohedral Bi2FeTiO6

Abstract

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