Volume 33, Number 9, March III 1996
|Page(s)||713 - 718|
|Section||Condensed matter: electronic structure, electrical, magnetic and optical properties|
|Published online||01 September 2002|
Coulomb interaction and ferroelectric instability of BaTiO3
Unité de Physico-Chimie et de Physique des Matériaux,
Université Catholique de Louvain,
1 Place Croix du Sud, B-1348 Louvain-la-Neuve, Belgium
Accepted: 28 January 1996
Using first-principles calculations, the phonon frequencies at the -point and the dielectric tensor are determined and analysed for the cubic and rhombohedral phases of . The dipole-dipole interaction is then separated à la Cochran from the remaining short-range forces, in order to investigate their respective influence on lattice dynamics. This analysis highlights the delicate balance of forces leading to an unstable phonon in the cubic phase and demonstrates its extreme sensitivity to effective charge changes. Within our decomposition, the stabilization of the unstable mode in the rhombohedral phase or under isotropic pressure has a different origin.
PACS: 77.80.-e – Ferroelectricity and antiferroelectricity / 77.84.Dy – Niobates, titanates, tantalates, PZT ceramics, etc / 63.10.+a – Lattice dynamics: general theory
© EDP Sciences, 1996
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