First-principles study of electronic structure and optical properties of Sr(Ti,Zr)O-3

Celik G., ÇABUK S.

CENTRAL EUROPEAN JOURNAL OF PHYSICS, vol.11, no.3, pp.387-393, 2013 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 11 Issue: 3
  • Publication Date: 2013
  • Doi Number: 10.2478/s11534-013-0176-6
  • Journal Name: CENTRAL EUROPEAN JOURNAL OF PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.387-393
  • Keywords: SrTiO3, SrZrO3, first principles calculation, electronic structure, optical properties, BAND-STRUCTURE, SRTIO3, SRZRO3
  • Çukurova University Affiliated: Yes

Abstract

Electronic and optical properties of Sr(Ti,Zr)O-3 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-I") point and at (M-I") 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)O-3 were investigated by theoretical methods for the first time. We have also made some comparisons with the available related experimental and theoretical data.