Journal of Materials Science

, Volume 49, Issue 22, pp 7809–7818

Structural, electronic, and optical properties of orthorhombic and triclinic BiNbO4 determined via DFT calculations

  • F. Litimein
  • R. Khenata
  • Sanjeev K. Gupta
  • G. Murtaza
  • Ali. H. Reshak
  • A. Bouhemadou
  • S. Bin Omran
  • Masood Yousaf
  • Prafulla K. Jha
Original Paper

Abstract

We performed ab initio calculations using the FPLAW method with the local density approximation (LDA) implemented in the WIEN2 k code for the orthorhombic (α) and triclinic (β) phases of BiNbO4. The modified Becke–Johnson exchange potential (mBJ)-LDA approach was also used to improve the electronic properties. The lattice constants calculated for both structures using the LDA are in good agreement with the experimental values. For the band structure calculations, the mBJ-LDA approach provides reasonable agreement for the band gap value compared with the LDA. The estimated (mBJ)-LDA band gap values are 2.89 eV (3.73 eV) and 2.62 eV (3.15 eV) for the α and β phases of BiNbO4, respectively. Significant optical anisotropy is clearly observed in the visible-light region. We also calculated and evaluated the electron energy loss spectrum for BiNbO4. This work provides the first quantitative theoretical prediction of optical properties and electron energy loss spectra for both the orthorhombic and triclinic phases of BiNbO4.

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Copyright information

© Springer Science+Business Media New York 2014

Authors and Affiliations

  • F. Litimein
    • 1
  • R. Khenata
    • 2
  • Sanjeev K. Gupta
    • 3
  • G. Murtaza
    • 4
  • Ali. H. Reshak
    • 5
    • 6
  • A. Bouhemadou
    • 7
  • S. Bin Omran
    • 8
  • Masood Yousaf
    • 9
  • Prafulla K. Jha
    • 10
  1. 1.Laboratoire d’études des matériaux et instrumentations expérimentalesUniversité Djilali Liabes de Sidi Bel-AbbesSidi Bel AbbesAlgeria
  2. 2.Laboratoire de Physique Quantique et de Modélisation MathématiqueUniversité de MascaraMascaraAlgeria
  3. 3.Department of PhysicsSt. Xavier’s CollegeNavrangpuraIndia
  4. 4.Materials Modeling Laboratory, Department of PhysicsIslamia College UniversityPeshawarPakistan
  5. 5.New Technologies - Research CenterUniversity of West BohemiaPilsenCzech Republic
  6. 6.Center of Excellence Geopolymer and Green Technology, School of Material EngineeringUniversity Malaysia PerlisKangarMalaysia
  7. 7.Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of ScienceUniversity Setif 1SetifAlgeria
  8. 8.Department of Physics and Astronomy, College of ScienceKing Saud UniversityRiyadhSaudi Arabia
  9. 9.Physics Department, Faculty of ScienceUniversiti Teknologi MalaysiaSkudaiMalaysia
  10. 10.Department of PhysicsM. S. University of BarodaVadodaraIndia

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