Electronic and optical properties of Ba(1-x)Ca(x) TiO3 and Ba(1-x)Sr(x)TiO3

OAJ Materials and Devices

View Publication Info
 
 
Field Value
 
Title Electronic and optical properties of Ba(1-x)Ca(x) TiO3 and Ba(1-x)Sr(x)TiO3
 
Creator Belaaraj, Abdesselam
Tahiri, Obaida
Kassou, Said
El Mrabet, Rajae
 
Subject physics
DFT calculations, band gap, density of states, optical properties

 
Description 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.
 
Publisher Collaborating Academics
 
Contributor
 
Date 2018-05-04
 
Type info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Peer-reviewed Article
 
Format application/pdf
 
Identifier http://caip.co-ac.com/index.php/materialsanddevices/article/view/61
 
Source Materials and Devices; Vol 3, No 1 (2018)
24953911
 
Language eng
 
Relation http://caip.co-ac.com/index.php/materialsanddevices/article/view/61/28
 
Rights Copyright (c) 2018 Abdesselam Belaaraj, Obaida Tahiri, Said Kassou, Rajae El Mrabet
http://creativecommons.org/licenses/by-nc-nd/4.0
 

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