First-principles studies of the electronic structure and optical properties of AgBO3 (B=Nb,Ta) in the paraelectric phase

ÇABUK S., Şimşek S.

CENTRAL EUROPEAN JOURNAL OF PHYSICS, vol.6, no.3, pp.730-736, 2008 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 6 Issue: 3
  • Publication Date: 2008
  • Doi Number: 10.2478/s11534-008-0046-9
  • Journal Name: CENTRAL EUROPEAN JOURNAL OF PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.730-736
  • Keywords: electronic structure, optical properties, AgNbO(3)AgTaO3, DENSITY-FUNCTIONAL THEORY, TOTAL-ENERGY CALCULATIONS, SOLID-SOLUTIONS, LATTICE-DYNAMICS, AGNBO3, FERROELECTRICITY, PSEUDOPOTENTIALS, SEMICONDUCTORS, CERAMICS, SPECTRA
  • Çukurova University Affiliated: Yes

Abstract

The electronic energy-band structure, density of states (DOS), and optical properties of AgBO3 in the paraelectric cubic phase have been studied by using density functional theory within the local density approximation for exchange-correlation for the first time. The band structure shows a band gap of 1.533 eV (AgNbO3)and 1.537 eV (AgTaO3)at (M-I-)point in the Brillouin zone. The optical spectra of AgBO3 in the photon energy range up to 30 eV are investigated under the scissor approximation. The real and imaginary parts of the dielectric function and - thus the optical constants such as reflectivity, absorption coefficient, electron energy-loss function, refractive index, and extinction coefficient - are calculated. We have also made some comparisons with related experimental and theoretical data that is available.