Born Effective Charges of Barium Titanate: band by band decomposition and sensitivity to structural features
Ph. Ghosez, X. Gonze, Ph. Lambin, J. -P. Michenaud
Abstract
The Born effective charge tensors of Barium Titanate have been calculated for each of its 4 phases. Large effective charges of Ti and O, also predicted by shell model calculations and made plausible by a simplified model, reflect the partial covalent character of the chemical bond. A band by band decomposition confirms that orbital hybridization is not restricted to Ti and O atoms but also involves Ba which appears more covalent than generally assumed. Our calculations reveal a strong dependence of the effective charges on the atomic positions contrasting with a relative insensitivity on isotropic volume changes.
Create a lesson
Related papers
Theory of Alkali Induced Reconstruction of the Cu(100) Surface
S. Quassowski, K. Hermann
A Model for the Thermal Expansion of Ag(111) and other Metal Surfaces
Shobhana Narasimhan, Matthias Scheffler
Ab initio molecular dynamics study of the desorption of D2 from Si(100)
Axel Gross, Michel Bockstedte, Matthias Scheffler
Diffusivity of Ga and Al adatoms on GaAs(001)
A. Kley, M. Scheffler
Steering and isotope effects in the dissociative adsorption of H2/Pd(100)
Axel Gross, Matthias Scheffler
Strained tetragonal states and Bain paths in metals
P. Alippi, P. M. Marcus, M. Scheffler