First principles calculations of electronic and optical properties for mixed perovskites: Ba (1-x) Ca (x) TiO 3 and Ba (1-x) Sr (x) TiO 3 (x=0.4, 0.6)

The effect of Ca and Sr-doping on the structural electronic and optical properties of the cubic Ba1-xCaxTiO3 and Ba1-xSrxTiO3 (x=0.4, 0.6) mixed crystals was investigated using first-principles calculations based on density functional theory (DFT). The calculated band structures based on the optimiz...

Full description

Saved in:
Bibliographic Details
Published in:Materials and devices : an international scientific journal 2018-04, Vol.3 #1
Main Authors: Tahiri, O, Kassou, S., Mrabet, R El, Belaaraj, & A
Format: Article
Language:English
Subjects:
Condensed Matter
Materials Science
Physics
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The effect of Ca and Sr-doping on the structural electronic and optical properties of the cubic Ba1-xCaxTiO3 and Ba1-xSrxTiO3 (x=0.4, 0.6) mixed crystals was investigated using first-principles calculations based on density functional theory (DFT). The calculated band structures based on the optimized geometry of the cell for the solid solutions show an indirect band gap character at M-points, with low energy dispersion along height symmetry directions in the Brillouin zone. The band gaps increase with Ca and Sr concentrations. The total and partial densities of states were analyzed to examine the contribution of different orbitals to the maximum of valence band and the minimum of the conduction band. The optical properties such as reflectivity, energy loss, refractive index and extinction coefficient were studied.
ISSN:2495-3911
2495-3911
DOI:10.23647/ca.md20182004