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

Authors : Sinem Erden GULEBAGLAN, Emel Kilit DOGAN, Murat AYCIBIN, Bahattin ERDİNÇ, Emma MCCABE, Duygu DURAN, Nurullah SECUK, Sinem GÜLEBAĞLAN, Emel DOĞAN, Murat AYCİBİN, Harun AKKUŞ

Pages : 1099-1103

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Publication Date : 2014-08-11

Article Type : Other Papers

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 insert ignore into journalissuearticles values(APW); using the density functional theory insert ignore into journalissuearticles values(DFT); under the local density approximation insert ignore into journalissuearticles values(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