First-principles predictions of low-energy phases of multiferroic BiFeO${}_{3}$

First-principles predictions of low-energy phases of multiferroic BiFeO $_{3}$

Oswaldo Diéguez, O. E. González-Vázquez, Jacek C. Wojdeł, and Jorge Íñiguez

Phys. Rev. B 83, 094105 – Published 4 March 2011

Abstract

We used first-principles methods to perform a systematic search for potentially stable phases of multiferroic BiFeO $_{3}$ . 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 supertetragonal phases) and theoretical (on models for BiFeO $_{3}$ ’s structural phase transitions) work on this compound.