Browsing by Author "Erdinc, B."

Now showing 1 - 3 of 3

Dft Study of Electronic and Optical Properties of Paraelectric Agnbo3 Crystal Under 0-50 Gpa Pressure
(indian Assoc Cultivation Science, 2017) Erdinc, B.; Kaval, M.
We performed first-principles calculations on band structures and optical properties of perovskite AgNbO3 compound in paraelectric phase under 0-50 GPa employing DFT within LDA with ABINIT package. The band gaps and optical properties under pressure were studied and discussed. Moreover, real and imaginary parts of complex dielectric function, energy-loss spectrum, refractive index, extinction and absorption coefficients under pressure were obtained and discussed.
Structural, Thermodynamic and Phonon Properties of Sbsi and Sbsbr Single Crystals
(Korean Physical Soc, 2013) Dogan, E. Kilit; Aycibin, M.; Gulebaglan, S. Erden; Secuk, M. N.; Erdinc, B.; Akkus, H.
The structural, dynamical and thermodynamic properties of antimony sulfoiodide (SbSI) and antimony sulfobromide (SbSBr) are investigated by using an ab-initio pseudopotential method applying density functional theory (DFT) within the local density approximation (LDA). The dynamical properties, such as the phonon dispersion and the phonon density of states, are calculated. Making a factor group analysis we classify the phonon modes. Moreover, the thermodynamic properties, such as the entropy and the constant-volume specific heat, as functions of temperature and the phonon contribution to the free energy and the internal energy are calculated.
Theoretical Study of Rhombohedral Nacaf3 Crystal in the Predicted Ferroelectric Phase
(Gazi Univ, 2014) Erdinc, B.; Aycibin, M.; Secuk, M. N.; Gulebaglan, S. E.; Dogan, E. K.; Akkus, H.
The calculated results for structural optimization, electronic band structure, total density of states and optical properties of a rhombohedral NaCaF3 compound were discussed using generalized gradient approximation under the density functional theory. According to our calculation, NaCaF3 crystal has a direct band transition. Moreover, optical properties of NaCaF3 were investigated using scissor approximation. This is the first theoretical study of rhombohedral crystal structure of NaCaF3 as far as we know.