Browsing by Author "Secuk, M. Nurullah"

Now showing 1 - 2 of 2

Calculation of Electronic Band Structure of Ferroelectric Semiconductor Bismuth Niobium Oxyfluoride (Bi2nbo5f) Crystal
(Gazi Univ, 2014) Erdinc, Bahattin; McCabe, Emma; Duran, Duygu; Secuk, M. Nurullah; Gulebaglan, Sinem Erden; Dogan, Emel Kilit; Akkus, Harun
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.
Physical Properties of Rbau Compound
(Elsevier Science Bv, 2014) Aycibin, Murat; Dogan, Emel Kilit; Gulebaglan, Sinem E.; Secuk, M. Nurullah; Erdinc, Bahattin; Akkus, Harun
In this paper, we investigated electronic, optic, elastic, dynamic and thermodynamic properties of RbAu compound by density functional theory within the generalized gradient approximation. The calculated static value of real part of dielectric constant is 6.7. The calculated electronic band structure of RbAu shows that RbAu is a semiconductor with an indirect band gap of 0.36 eV. Besides, RbAu obeys mechanical stability and it demonstrates elastic anisotropy. 540K is classical limit for specific heat of RbAu. (C) 2014 The Authors. Published by Elsevier B.V.