Optical properties of the narrow-band ferroelectrics: First principle calculations


Koc H., ŞİMŞEK Ş., Mamedov A. M., Ozbay E.

Ferroelectrics, vol.483, no.1, pp.43-52, 2015 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 483 Issue: 1
  • Publication Date: 2015
  • Doi Number: 10.1080/00150193.2015.1058672
  • Journal Name: Ferroelectrics
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.43-52
  • Keywords: ab initio calculation, electronic structure, optical properties
  • Hakkari University Affiliated: Yes

Abstract

Based on density functional theory, we have studied the electronic, and optical properties of narrow-band ferroelectric compounds - (Ge,Sn) Te. Generalized gradient approximation has been used for modeling exchange-correlation effects. The lattice parameters of the considered compounds have been calculated. The calculated electronic band structure shows that GeTe and SnTe compounds have a direct forbidden band gap of 0.742 and 0.359. The real and imaginary parts of dielectric functions and therefore, the optical functions such as energy-loss function, as well as the effective number of valance electrons and the effective optical dielectric constant are all calculated. Our structural estimation and some other results are in agreement with the available experimental and theoretical data.