- Gazi University Journal of Science
- Vol: 27 Issue: 4
- CALCULATION OF ELECTRONIC BAND STRUCTURE OF FERROELECTRIC SEMICONDUCTOR BISMUTH NIOBIUM OXYFLUORIDE ...
CALCULATION OF ELECTRONIC BAND STRUCTURE OF FERROELECTRIC SEMICONDUCTOR BISMUTH NIOBIUM OXYFLUORIDE (Bi2NbO5F) CRYSTAL
Authors : Sinem Erden Gulebaglan, Emel Kilit Dogan, Murat Aycibin, Bahattin Erdinç, Emma Mccabe, Duygu Duran, Nurullah Secuk, Sinem Gülebağlan, Emel Doğan, Murat Aycibin, Harun Akkuş
Pages : 1099-1103
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Publication Date : 2014-11-24
Article Type : Other
Abstract :In this study, the geometric structural optimization, electronic band structure and total density of states for electrons of ferroelectric Bi 2 NbO 5 F structure with space group Pca2 1 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 Bi 2 NbO 5 F structure are studied. The computed ground state properties and experimental results are consistent. The energy band structure of Bi 2 NbO 5 F 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 Bi 2 NbO 5 F crystal in the literature, so we could not compare our results.Keywords : Density functional theory, Electronic band structure, Optical properties.