Optical and electronic properties of orthorhombic and trigonal AXO3 (A=Cd, Zn; X=Sn, Ge): First principle calculation

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Ozisik H., ŞİMŞEK Ş., Deligoz E., Mamedov A. M., Ozbay E.

Ferroelectrics, vol.498, no.1, pp.73-79, 2016 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 498 Issue: 1
  • Publication Date: 2016
  • Doi Number: 10.1080/00150193.2016.1168207
  • Journal Name: Ferroelectrics
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.73-79
  • Keywords: Ab initio calculation, ABO3, electronic structure, optical properties
  • Hakkari University Affiliated: Yes

Abstract

Electronic structure and optical properties of the CdXO3 and ZnXO3 (X˭Ge, Sn) compounds have been investigated based on density functional theory. According to the predictive results, reveal that the CdXO3 and ZnXO3 would be candidates for a high performance lead free optical crystal, which will avoid the environmental toxicity problem of the lead-based materials.