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

Year 2014, Volume: 27 Issue: 4, 1099 - 1103, 11.08.2014

Sinem Erden Gulebaglan Emel Kilit Dogan Murat Aycıbın , Bahattin Erdinç Emma Mccabe Duygu Duran Nurullah Secuk Sinem Gülebağlan Emel Doğan Murat Aycibin , Harun Akkuş

https://izlik.org/JA82BE47MM

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

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