Browsing by Author "Özışık, H."
Now showing items 1-8 of 8
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The effect of hydrogen on the electronic, mechanical and phonon properties of LaMgNi4 and its hydrides for hydrogen storage applications
Baysal, M. B.; Surucu, G.; Deligöz, Engin; Özışık, H. (Pergamon-Elsevıer Scıence Ltd, 2018)Density functional theory calculations are used herein to explore the effect of hydrogen on the electronic, mechanical and phonon properties of LaMgNi4 and its hydrides. The polycrystalline elastic moduli, Poisson's ratios ... -
First Principle Studies on CdCu
Ergün, A.H.; Çiftçi, Y.O.; Çolakoğlu, K.; Özışık, H. (Gazi University, 2010)Ab initio calculations have been carried out to find the structural, electronic, elastic and thermodynamic properties of GdCu, using density functional theory within generalized-gradient (GGA) apraximation. For the ... -
First principles calculations on the MAl (M=Cr, Mo) compounds: Elastic and dynamical properties
Özışık, H.B.; Çolakoğlu, K.; Özışık, H. (Gazi University, 2010)The first-principles calculations based on the density-functional theory have been performed using the generalized–gradient approximation (GGA) to investigate the many physical properties of CrAl and MoAl compounds. The ... -
First principles study on the structural, electronic, and elastic properties of Na-As systems
Özışık, H. B.; Çolakoğlu, K.; Deligöz, Engin; Özışık, H. (Elsevier, 2011)We have performed the first principles calculation by using the plane-wave pseudopotential approach with the generalized gradient approximation for investigating the structural, electronic, and elastic properties Na-As ... -
A First-Principles Studies of TbBi
Özayman, M.; Çiftçi, Y.O.; Çolakoğlu, K.; Özışık, H. (Gazi University, 2010)Ab initio calculations have been carried out to find the structural, electronic, elastic and thermodynamic properties of TbBi, using density functional theory within generalized-gradient (GGA) apraximation. For the ... -
Ground state electronic configuration of half-Heusler Li-Al-Si compounds: phonon instability and elastic properties
Özışık, H.B.; Çolakoğlu, K.; Özışık, H. (Gazi Unversity, 2010)In this study we present the results of our calculations on the different atomic arrangement of LiAlSi compounds by performing ab initio total energy calculations within the generalized gradient approximation (GGA) in VASP ... -
Lattice Dynamical Properties Of AlB2 Compound
Deligöz, Engin; Çolakoğlu, K.; Özışık, H.; Çiftçi, Y.O. (Gazi Universty, 2010)The structural and lattice dynamical calculations are predicted on AlB2 compound using the first-principles of total energy calculations. Generalized gradient approximations (GGA) are used to model exchange-correlation ... -
Transformation of bonds and redistribution of partial states of valence electrons at α(С23)-WGe 2 →β(С11b )-WGe 2 high-pressure polymorphic transformation
Ya, Zaulychnyy; Bölen, E.; Karpets, M.; Petrovska, S.; Khyzhun, O.; Deligöz, E.; Özışık, H. (Institute of Physics, 2023)The electronic properties and phase transition of β(C11b)-WGe2 and α(C23)-WGe2 phases were investigated via x-ray emission spectroscopy method and first-principles calculations. The analysis of the comparison of the partial ...
