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

• Authors: Gulden Celik , Suleyman Cabuk
• 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.

Keywords

EN

SrTiO3 ; SrZrO3 ; first principles calculation; electronic structure; optical properties

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2013
• Volume: 11
• Issue: 3
• Pages: 387-393

Dates

published

1 - 3 - 2013

online

28 - 3 - 2013

Contributors

author

Gulden Celik

• Faculty of Science and Letters, Physics Department, Cukurova University, Adana, 01330, Turkey

author

Suleyman Cabuk

• Faculty of Science and Letters, Physics Department, Cukurova University, Adana, 01330, Turkey

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Identifiers

DOI

10.2478/s11534-013-0176-6