Turan Birol, Craig J. Fennie
We employ first-principles calculations to elucidate the microscopic mechanism that determines the ferroelectric and magnetoelectric behavior of EuTiO$_3$. 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 transition metal oxides.
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http://arxiv.org/abs/1305.7201
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