DFT study of electronic and optical properties of paraelectric AgNbO3 crystal under 0-50 GPa pressure


Erdinc B., Kaval M.

INDIAN JOURNAL OF PHYSICS, vol.91, no.6, pp.653-657, 2017 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 91 Issue: 6
  • Publication Date: 2017
  • Doi Number: 10.1007/s12648-017-0961-y
  • Title of Journal : INDIAN JOURNAL OF PHYSICS
  • Page Numbers: pp.653-657

Abstract

We performed first-principles calculations on band structures and optical properties of perovskite AgNbO3 compound in paraelectric phase under 0-50 GPa employing DFT within LDA with ABINIT package. The band gaps and optical properties under pressure were studied and discussed. Moreover, real and imaginary parts of complex dielectric function, energy-loss spectrum, refractive index, extinction and absorption coefficients under pressure were obtained and discussed.