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

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 band gap 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 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.

Automated summary

Based on DFT as incorporated in the Wien2k package, the lattice parameters and atomic positions of calcium niobate were optimized. The relaxed compound shows a direct band gap of 3.5 eV, with the O atoms making major contributions in the valence band, and Nb and Ca atoms dominant in the conduction band. Additionally, optical properties such as refractivity, dielectric constant, and reflectivity were calculated and discussed in detail.