Calculation of Electronic Band Structure of Ferroelectric Semiconductor Bismuth Niobium Oxyfluoride (Bi2NbO5F) Crystal

In this study, the geometric structural optimization, electronic band structure and density of states ( DOS) for electrons of ferroelectric Bi2NbO5F structure with space group Pca21 have been investigated 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.