Multiple structural transitions driven by spin-phonon couplings in a perovskite oxide

Claudio Cazorla, Oswaldo Diéguez, Jorge Íñiguez

Research output: Contribution to journalArticlepeer-review


Spin-phonon interactions are central to many interesting phenomena, ranging from superconductivity to magnetoelectric effects. However, they are believed to have a negligible influence on the structural behavior of most materials. For example, magnetic perovskite oxides often undergo structural transitions accompanied by magnetic signatures whose minuteness suggests that the underlying spin-phonon couplings are largely irrelevant. We present an exception to this rule, showing that novel effects can occur as a consequence. Our first-principles calculations reveal that spin-phonon interactions are essential to reproduce the experimental observations on the phase diagram of magnetoelectric multiferroic BiCoO3. Moreover, we predict that, under compression, these couplings lead to an unprecedented temperature-driven double-reentrant sequence of ferroelectric transitions. We propose how to modify BiCoO3 via chemical doping to reproduce such marked effects under ambient conditions, thereby yielding useful multifunctionality.

Original languageEnglish
Article numbere1700288
JournalScience Advances
Issue number6
StatePublished - Jun 2017

All Science Journal Classification (ASJC) codes

  • General


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