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Journal
2013 | 11 | 3 | 387-393
Article title

First-principles study of electronic structure and optical properties of Sr(Ti,Zr)O3

Content
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Languages of publication
EN
Abstracts
EN
Electronic and optical properties of Sr(Ti,Zr)O3 crystals in the cubic (Pm-3m) and tetragonal (I4/mcm) phase were calculated by the first-principles calculations using the density functional theory and the local density approximation. The band structure of cubic and tetragonal phases show an indirect band gap at (R-Γ) point and at (M-Γ) point in the Brillouin zone, respectively. The linear photon-energy dependent dielectric functions and some optical properties such as the absorption coefficient, energy-loss function and reflectivity are calculated for both phases. The optical properties of tetragonal phase of Sr(Ti,Zr)O3 were investigated by theoretical methods for the first time. We have also made some comparisons with the available related experimental and theoretical data.
Publisher

Journal
Year
Volume
11
Issue
3
Pages
387-393
Physical description
Dates
published
1 - 3 - 2013
online
28 - 3 - 2013
Contributors
author
  • Faculty of Science and Letters, Physics Department, Cukurova University, Adana, 01330, Turkey, celik_gulden@hotmail.com
  • Faculty of Science and Letters, Physics Department, Cukurova University, Adana, 01330, Turkey, scabuk@cu.edu.tr
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11534-013-0176-6
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