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

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.

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• Ultrafast transient increase of oxygen octahedral rotations in a perovskite
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• High spin-polarization in the low Curie temperature complex itinerant ferromagnet EuTi${}_{1-x}$Nb${}_x$O${}_3$
• Multiferroic behavior confined by symmetry in EuTiO3 films
• Colossal magnetoresistance over a wide temperature range in Eu0.99La0.01TiO3
• Intrinsic inverse band gap versus polarization relation in ferroelectric materials