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

DOI10.1016/J.PHYSLETA.2007.10.039MaRDI QIDQ637159zbMATH OpenOpenAlexFDO

Authors Hong-Jian Feng, Fa-Min Liu

Publication date 2 September 2011

Published in Physics Letters. A (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/0710.2391

zbMATH Keywords

density functional theorydensity of statesmultiferroics

Mathematics Subject Classification ID

Chemistry (general) in thermodynamics and heat transfer (80A50) Differential geometric methods, including holonomy, Berry and Hannay phases, Aharonov-Bohm effect, etc. in quantum theory (81Q70) Molecular physics (81V55) Statistical thermodynamics (82B30) Statistical mechanics of magnetic materials (82D40) Statistical mechanics of ferroelectrics (82D45)

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 $m{u}_B$ per formula unit have been reported with respect to the minimum total energy. Spontaneous polarization of 27.3 $mu$ 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$.

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Cites work

• The Compressibility of Media under Extreme Pressures

Cited in

(3)

• A group-theoretical approach to enumerating magnetoelectric and multiferroic couplings in perovskites
• Continuum theory and phase-field simulation of magnetoelectric effects in multiferroic bismuth ferrite
• Magnetic phase transitions, soliton lattices, and electric polarization in \(\text{RMn}_{2}\text{O}_{5}\) multiferroics

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