Author/Authors :
ERDINC, Bahattin Yuzuncu Yil University - Faculty of Science - Department of Physics, Turkey , McCABE, Emma University of Birmingham - School of Chemistry, UK , DURAN, Duygu Yuzuncu Yil University - Faculty of Science - Department of Physics, Turkey , SECUK, M. Nurullah Yuzuncu Yil University - Faculty of Science - Department of Physics, Turkey , GULEBAGLAN, Sinem Erden Yuzuncu Yil University - Faculty of Science - Department of Physics, Turkey , DOGAN, Emel Kilit Yuzuncu Yil University - Faculty of Science - Department of Physics, Turkey , AYCIBIN, Murat Yuzuncu Yil University - Faculty of Science - Department of Physics, Turkey , AKKUS, Harun Yuzuncu Yil University - Faculty of Science - Department of Physics, Turkey
Abstract :
In this study,the geometric structural optimization,electronic band structure and density of states (DOS) for electrons of ferroelectric Bi2NbO5F structure with space group Pca21have 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 Tcshows 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.
