First-principle calculations of structural, electronic and optical properties of BaTiO3 and BaZrO3 under hydrostatic pressure

R. Khenata , M. Sahnoun , H. Baltache , Michel Rérat (1) , A.H. Rashek , N. Illes , B. Bouhafs

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

A theoretical study of structural, electronic and optical properties of cubic BaTiO3 and BaZrO3 perovskites is presented, using the full-potential linear augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus, its pressure derivative, band structure, density of states, pressure coefficients of energy gaps and refractive indices. The results are compared with previous calculations and experimental data. © 2005 Elsevier Ltd. All rights reserved.

Domaines: Chimie théorique et/ou physique

R. Khenata, M. Sahnoun, H. Baltache, Michel Rérat, A.H. Rashek, et al.. First-principle calculations of structural, electronic and optical properties of BaTiO3 and BaZrO3 under hydrostatic pressure. Solid State Communications, 2005, 136 (2), pp.120-125. ⟨10.1016/j.ssc.2005.04.004⟩. ⟨hal-01610596⟩