The Electronic, Structural, and Optical Properties of CaNb2O6 Compound: Theoretical Study

Aycibin M. , Özdemir Ö. F. , Duman U.

Physica Status Solidi B-Basic Solid State Physics, pp.1-6, 2021 (Journal Indexed in SCI Expanded)

  • Publication Type: Article / Article
  • Publication Date: 2021
  • Doi Number: 10.1002/pssb.202100416
  • Title of Journal : Physica Status Solidi B-Basic Solid State Physics
  • Page Numbers: pp.1-6


Based on the density functional theory (DFT) as incorporated in the Wien2k package, the lattice parameters and atomic position of calcium niobate (CaNb2O6) were optimized. Furthermore, the electronic, optical, and structural properties of the relaxed compound were calculated. Relaxed calcium niobate presents a direct bandgap with 3.5 eV, which makes it a good candidate for photovoltaic applications. The DFT calculation reveals that the O atoms make the major contributions in the valence band, while Nb and Ca atoms are the dominant contributors in the lower and upper portions of the conduction band, respectively. Moreover, the optical properties of compounds such as refractivity, dielectric constant, reflectivity, etc. are calculated and discussed in detail.