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Ab initio study of structural and electronic properties of BiAlO3and BiGaO3

Authors
Journal
Physica B Condensed Matter
0921-4526
Publisher
Elsevier
Publication Date
Volume
390
Identifiers
DOI: 10.1016/j.physb.2006.07.070
Keywords
  • Ab Initio
  • Electronic Structure
  • Perovskite Structure
  • Ferroelectrics

Abstract

Abstract The first principles within the full potential linearized augmented plane wave (FP-LAPW) method was applied to study the structural and electronic properties of cubic perovskite-type compounds BiAlO 3 and BiGaO 3. The lattice constant, bulk modulus, its pressure derivative, band structure and density of states were obtained. The results show that BiGaO 3 should exhibit higher hardness and stiffness than BiAlO 3. The Al–O or Ga–O bonds are typically covalent with a strong hybridizations as well as Bi–O ones that have a significant ionic character. Both materials are weakly ionic and exhibit wide and indirect band gaps, which are typical of insulators.

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