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We elucidate the microscopic mechanism that causes a suppression offerroelectricity and an enhancement of octahedral rotations in EuTiO3 fromfirst principles. We find that the hybridization of the rare-earth Eu 4f stateswith the B-site Ti cation drives the system away from ferroelectricity. We alsoshow that the magnetic order dependence of this hybridization is the dominantsource of spin-phonon coupling in this material. Our results underline theimportance of rare-earth f electrons on the lattice dynamics and stability ofthese transition metal oxides.

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