First-principles predictions of low-energy phases of multiferroic BiFeO 3

By Oswaldo Di'eguez, O. E. Gonz'alez-V'azquez, J. Wojdel, J. Íñiguez. 2010

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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.

Subfields: Electronic, Optical and Magnetic Materials, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/86237c55b88c0f267990cf89bd883696c508d59b