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

Erdinc B., Kaval M.

INDIAN JOURNAL OF PHYSICS, cilt.91, sa.6, ss.653-657, 2017 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 91 Sayı: 6
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1007/s12648-017-0961-y
  • Dergi Adı: INDIAN JOURNAL OF PHYSICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.653-657
  • Van Yüzüncü Yıl Üniversitesi Adresli: Evet

Özet

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.