First-principles predictions of low-energy phases of multiferroic BiFeO3

Abstract

We used first-principles methods to perform a systematic search for potentially-stable phases of multiferroic BiFeO3. We considered a simulation cell compatible with the atomic distortions that are most common among perovskite oxides, and found a large number of local minima of the energy within 100 meV/f.u. of the ferroelectric ground state. We discuss the variety of low-symmetry structures discovered, as well as the implications of these findings as regards current experimental (e.g., on thin films displaying {\em super-tetragonal} phases) and theoretical (on models for BiFeO3's structural phase transitions) work on this compound.

14 pages, 9 figures, accepted in PRB (contains small changes in the text with respect to the first version)

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