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

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


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 supertetragonal phases) and theoretical (on models for BiFeO3's structural phase transitions) work on this compound.

Original languageEnglish
Article number094105
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number9
StatePublished - 4 Mar 2011
Externally publishedYes


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