Browsing by Author "Gulebagan, Sinem Erden"

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Ab-Initio Calculations of Physical Properties of Alkali Chloride Xcl (X = K, Rb and Li) Under Pressure
(Elsevier, 2015) Erdinc, Bahattin; Secuk, Mehmet Nurullah; Aycibin, Murat; Gulebagan, Sinem Erden; Dogan, Emel Kilit; Akkus, Harun
Structural properties, electronic band structure, real and imaginary parts of complex dielectric function of alkali chloride XCl (K, Rb and Li) compounds were investigated under various pressures using first principles calculations. Moreover, Gibbs free energies were also calculated at those pressures. Calculated results of the Gibbs free energy show that LiCl does not show any structural phase transition. However, structural phase transitions of KCl and RbCl occur from NaCl (B1) to CsCl (B2) at 4.5 and 1.7 GPa pressures, respectively. The electronic band gaps under pressure were also calculated. The calculated physical properties of these compounds are compared with the previous theoretical and experimental results and a good agreement was observed. (c) 2015 The Authors. Published by Elsevier B. V. This is an open access article under the CC BY-NC-ND license.
Ab-Initio Study of Csgecl3 Compound in Paraelectric and Ferroelectric Phases
(Taylor & Francis Ltd, 2016) Erdinc, Bahattin; Secuk, Mehmet Nurullah; Aycibin, Murat; Gulebagan, Sinem Erden; Dogan, Emel Kilit; Akkus, Harun
Structural optimization, electronic energy band structure, density of states, optical, lattice dynamic and thermodynamic properties of CsGeCl3 compound in paraelectric and ferroelectric phases were investigated using the DFT in the GGA and LDA approximations. The obtained results of CsGeCl3 crystal were compared with the available theoretical and experimental results and have been found to be in good agreement with these results.