Origin of giant spin-lattice coupling and the suppression of ferroelectricity in EuTiO3 from first principles

Turan Birol, Craig J. Fennie

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32 Scopus citations

Abstract

We elucidate the microscopic mechanism that causes a suppression of ferroelectricity and an enhancement of octahedral rotations in EuTiO3 from first principles. We find that the hybridization of the rare-earth Eu 4f states with the B-site Ti cation drives the system away from ferroelectricity. We also show that the magnetic order dependence of this hybridization is the dominant source of spin-phonon coupling in this material. Our results underline the importance of rare-earth f electrons on the lattice dynamics and stability of these transition metal oxides.

Original languageEnglish (US)
Article number094103
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume88
Issue number9
DOIs
StatePublished - Sep 5 2013
Externally publishedYes

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