Low-temperature phase of BaTiO 3: Piezoelectric, dielectric, elastic, and photoelastic properties from ab initio simulations

Abstract : A complete theoretical characterization of dielectric, elastic, photoelastic, and piezoelectric tensors of the low-temperature rhombohedral phase of BaTiO3 was performed by accurate ab initio simulations within periodic boundary conditions, using one-electron Hamiltonians and atom-centered Gaussian-type-function basis sets as in the crystal program. Because this phase is stable only at very low temperature, experimental characterization is difficult, and none of such tensorial properties have been measured. For this reason, we validated our method by comparing structural, electronic, and vibrational properties of the other three phases of BaTiO3 (cubic, tetragonal, and orthorhombic) with available experimental data. The effect of the adopted one-electron Hamiltonian on the considered tensorial properties, beyond the simple local density approximation and the dependence on the electric field frequency of dielectric and photoelastic constants, is explicitly investigated. © 2014 American Physical Society.
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Physical Review B : Condensed matter and materials physics, American Physical Society, 2014, 89 (4), 〈10.1103/PhysRevB.89.045103〉
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https://hal.archives-ouvertes.fr/hal-01610556
Contributeur : Sylvie Blanc <>
Soumis le : mercredi 4 octobre 2017 - 19:06:17
Dernière modification le : vendredi 6 avril 2018 - 12:26:05

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A. Mahmoud, A. Erba, Kh.E. El-Kelany, Michel Rérat, R. Orlando. Low-temperature phase of BaTiO 3: Piezoelectric, dielectric, elastic, and photoelastic properties from ab initio simulations. Physical Review B : Condensed matter and materials physics, American Physical Society, 2014, 89 (4), 〈10.1103/PhysRevB.89.045103〉. 〈hal-01610556〉

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