Browsing by Author "Çolakoğlu, Kemal"
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Ab initio study on hypothetical silver nitride
Deligöz, Engin; Çolakoğlu, Kemal; Çiftçi, Yasemin Öztekin (Institute of Physics Publishing, 2008)We perform the ab initio calculations based on normconserving pseudopotentials and density functional theory to investigate the structural, elastic, and thermodynamical properties for silver nitride (AgN) compound that ... 
Abinitio calculations on halfHeusler NiXSn (X = Zr, Hf) compounds: electronic and optical properties under pressure
Özışık, Havva Boğaz; Ateşer, Engin; Özışık, Hacı; Çolakoğlu, Kemal; Deligöz, Engin (Indian Assoc Cultivation Science, 2017)In this study, we have investigated the electronic and optical properties of halfHeusler NiXSn (X = Zr, Hf) compounds under pressure by means of first principles calculations. The generalized gradient approximation is ... 
Abinitio first principles calculations on halfheusler NiYSn (Y=Zr, Hf) compounds. Part 1: Structural, lattice dynamical, and thermo dynamical properties
Özışık, Hacı; Çolakoğlu, Kemal; Özışık, Havva Boğaz (Gazi Universty, 2010)The structural and lattice dynamical properties of the halfHeusler NiYSn (Y=Zr, Hf) compounds, we have been investigated using the abinitio densityfunctional theory within the generalized gradient approximations. In ... 
Abinitio studies of some rareearth borides: CeB2, PrB2, NdB2, and PmB2
Özışık, Hacı; Deligöz, Engin; Çolakoğlu, Kemal; Sürücü, Gökhan (Carl Hanser Verlag, 2013)The structural, mechanical and thermal properties of CeB2, PrB2, NdB2, and PmB2 compounds in hexagonal AlB2type (P6/mmm) and ReB2type structures (P6(3)/mmc) are investigated using density functional theory. The results ... 
Ab‐Initio total energy calculations on the AlBi compound
Deligöz, Engin; Çolakoğlu, Kemal; Çiftçi, Y.Ö. (AIP Publishing, 2007)We present the results of the structural, thermodynamical, elastic, and electronic properties of the hypothetical aluminum bismuth (AlBi) compound (III‐V) in zinc‐blende phase by performing ab initio total energy calculations ... 
Density functional study of the mechanical and phonon properties of Al12X (X = Mo, Tc, Ru, W, Re, and Os) compounds
Özışık, Hacı; Deligöz, Engin; Çolakoğlu, Kemal; Boğaz Özışık, Havva (Elsevıer Scı Ltd, 2014)By means of first principles calculations, we have studied the structural, elastic, and phonon properties of the Al12X (X = Mo, Tc, Ru, W, Re, and Os) compounds in cubic structure. The elastic constants of these compounds ... 
The elastic and mechanical properties of MB12 (M = Zr, Hf, Y, Lu) as a function of pressure
Korozlu, Nurettin; Çolakoğlu, Kemal; Deligöz, Engin; Aydın, Sezgin (Elsevier Science Sa, 2013)By means of planewave density functional firstprinciples calculations within the generalized gradient approximation (GGA), we report the structural, elastic and mechanical properties of MB12 (M = Zr, Hf, Y, Lu) with ... 
Elastic, electronic, and lattice dynamical properties of CdS, CdSe, and CdTe
Deligöz, Engin; Çolakoğlu, Kemal; Çiftçi, Y. (Elsevier, 2006)Ab initio calculations, based on normconserving pseudopotentials and density functional theory, have been performed to investigate elastic, electronic and lattice dynamical properties of chalcogenides (CdS, CdSe, and ... 
The elastic, electronic, and vibrational properties of pure CdF2: A firstprinciples study
Deligöz, Engin; Çolakoğlu, Kemal; Çiftçi, Y.O. (Elsevier, 2007)Ab initio calculations, based on density functional theory and normconserving pseudopotentials, have been performed to investigate the some structural, elastic, electronic, and latticedynamical properties of pure CdF2. ... 
Electronic, elastic, thermodynamical, and dynamical properties of the rocksalt compounds LaAs and LaP
Deligöz, Engin; Çolakoğlu, Kemal; Özışık, Hacı; Çiftçi, Y.Ö. (IOP Publishing, 2007)We have studied the structural, elastic, electronic, thermodynamical and vibrational properties of LaAs and LaP in the rocksalt (B1) structure by performing ab initio calculations within the localdensity approximation ... 
The first principles investigation of lattice dynamical and thermodynamical properties of Al2Ca and Al2Mg compounds in the cubic Laves structure
Deligöz, Engin; Çolakoğlu, Kemal; Özışık, Hacı; Çifti, Y. O. (Elsevier Science Bv, 2013)In the framework of density functional theory, the structural, lattice dynamical and thermodynamical properties of the C15type of Al2Ca and Al2Mg compounds are investigated. The calculated lattice constants are in good ... 
First principles prediction of structural stability, elastic, lattice dynamical and thermal properties of osmium carbides
Deligöz, Engin; Boğaz Özışık, Havva; Çolakoğlu, Kemal; Öztekin Çiftçi, Yasemin (Maney Publishing, 2014)First principles calculations are performed to investigate the structural stability, elastic, lattice dynamical and thermal properties of osmium carbides with various crystal structures. Our calculation indicates that the ... 
The first principles studies of the MgB7 compound: Hard material
Özışık, Hacı; Deligöz, Engin; Çolakoğlu, Kemal; Ateşer, Engin (Elsevier Ltd., 2013)The electronic, mechanical, and vibrational properties of MgB7 are investigated by means of density functional theory as implemented in pseudopotential plane wave approach. Using the calculated elastic constants, the bulk ... 
A first principles study of cubic IrO 2 polymorph
Deligöz, Engin; Çolakoğlu, Kemal; Öztekin Çiftçi, Yasemin (Springer Nature, 2007)We have studied structural, thermodynamic, elastic, and electronic properties of cubic IrO 2 polymorph via ab initio calculations within the LDA and GGA approximations. Basic physical properties, such as lattice constant, ... 
The first principles study on boron bismuth compound
Deligöz, Engin; Çolakoğlu, Kemal; Öztekin Çiftçi, Yasemin; Özışık, Hacı (Elsevier, 2007)We have studied the structural, thermodynamics, elastic, and electronic properties of boron bismuth (BBi) compound in zincblende and rocksalt structures by performing ab initio calculations within the local density ... 
Firstprinciples calculations of vibrational and thermodynamical properties of rareearth diborides
Özışık, Hacı; Çolakoğlu, Kemal; Deligöz, Engin; Ateşer, Engin (Elsevier, 2013)We have tried to theoretically predict the lattice dynamical and thermodynamic properties of rare earth diborides (XB2, X = Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm) in AlB2type structure based on density functional ... 
The firstprinciples stability study of PdC and CdC Compounds
Ateşer, Engin; Özışık, Havva Boğaz; Deligöz, Engin; Çolakoğlu, Kemal (World Scientific, 2013)We have studied structural, mechanical and dynamical properties of PdC and CdC compounds to predict the most stable structure. We have focused on seven binary structure types as rock salt (RS), caesium chloride (CsCl), ... 
Firstprinciples studies on structural and electronic properties of ThN
Arslan, S.; Çiftçi, Y.Ö.; Çolakoğlu, Kemal; Deligöz, Engin (AIP Publishing, 2007)We present an ab‐initio study of the structural and electronic properties of ThN. The plane‐wave pseudopotential approach to the density‐functional theory within the generalized‐gradient approximation implemented in ... 
A firstprinciples studies on TIX (X=P, As)
Çiftçi, Yasemin O.; Çolakoğlu, Kemal; Deligöz, Engin (Versita, 2008)We present an ab initio study of the structural, electronic and thermodynamic properties of TIX(X=P,As). The planewave pseudopotential approach to the densityfunctional theory within the LDA and GGA approximations ... 
Firstprinciples study on the MAX phases Tin+1GaNn (n=1,2, and 3)
Sürücü, Gökhan; Çolakoğlu, Kemal; Deligöz, Engin; Korozlu, Nurettin (Springer, 2016)We have performed firstprinciples density functional theory calculations within generalizedgradient approximation to obtain the structural, mechanical, electronic, and dynamic properties of Tin+1GaNn compounds. In order ...