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

Celik G., ÇABUK S.

CENTRAL EUROPEAN JOURNAL OF PHYSICS, cilt.11, sa.3, ss.387-393, 2013 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 11 Sayı: 3
  • Basım Tarihi: 2013
  • Doi Numarası: 10.2478/s11534-013-0176-6
  • Dergi Adı: CENTRAL EUROPEAN JOURNAL OF PHYSICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.387-393
  • Anahtar Kelimeler: SrTiO3, SrZrO3, first principles calculation, electronic structure, optical properties, BAND-STRUCTURE, SRTIO3, SRZRO3
  • Çukurova Üniversitesi Adresli: Evet

Özet

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.