CALCULATION OF ELECTRONIC BAND STRUCTURE OF FERROELECTRIC SEMICONDUCTOR BISMUTH NIOBIUM OXYFLUORIDE (Bi2NbO5F) CRYSTAL

Abstract

In this study, the geometric structural optimization, electronic band structure and total density of states for electrons of ferroelectric Bi₂NbO₅F structure with space group Pca2₁ at room temperature have been investigated by Augmented Plane Wave method (APW) using the density functional theory (DFT) under the local density approximation (LDA). The ground state properties of ferroelectric Bi₂NbO₅F structure are studied. The computed ground state properties and experimental results are consistent. The energy band structure of Bi₂NbO₅F compound below T_c shows that it is a ferroelectric semiconductor with narrow band gap of 0.0589 eV. Unfortunately, there is neither experimental nor theoretical electronic band structure study of Bi₂NbO₅F crystal in the literature, so we could not compare our results. 

Keywords

• Density functional theory; Electronic band structure; Optical properties.

References

1. Kohn W and Sham L J Phys. Rev. 140 A1133, (1965).