Browsing by Author "Çolakoğlu, Kemal"
Now showing items 21-30 of 30
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The first‐principles calculations on the CuI compouns
Yüce, G.; Çolakoğlu, Kemal; Deligöz, Engin; Çiftçi, Y.Ö. (AIP Publishing, 2007)The ab initio total energy calculations, based on norm‐conserving pseudopotentials and density functional theory, have been performed to investigate some structual, elastic, electronic and lattice dynamical properties of ... -
A first–principles studies on TlX (X=P, As)
Çiftçi, Yasemin; Çolakoğlu, Kemal; Deligöz, Engin (Versita, 2008)We present an ab initio study of the structural, electronic and thermodynamic properties of TlX(X=P,As). The plane-wave pseudopotential approach to the density-functional theory within the LDA and GGA approximations ... -
Lattice dynamical calculations for the bcc cerium
Deligöz, Engin; Çiftçi, Yasemin; Çolakoğlu, Kemal (Elsevier, 2005)Lattice dynamical calculations are performed on cerium with bcc structure using the improved third-neighbor Clark–Gazis–Wallis (CGW) model. The theory has been applied to compute the dispersion curves, frequency spectra, ... -
Lattice dynamical calculations for the Ta–W alloys
Deligöz, Engin; Çolakoğlu, Kemal; Çiftçi, Yasemin (Elsevier, 2007)Lattice dynamical calculations are performed on Ta–W alloys with bcc structure in various concentrations. We assume ion–ion interaction through the improved third-neighbor Clark–Gazis–Wallis (CGW) model. The theory has ... -
The structural and mechanical properties of CdN compound: A first principles study
Ateşer, Engin; Özışık, Hacı; Çolakoğlu, Kemal; Deligöz, Engin (Elsevier, 2011)First principles calculations are performed to investigate the structural, elastic, and mechanical properties of CdN for various structures: NaCl, CsCl, ZnS, wurtzite, WC, CdTe, NiAs, and CuS. The local density and generalized ... -
Structural, elastic and electronic properties of AlN: A first principles study
Çiftçi, Y.Ö.; Çolakoğlu, Kemal; Deligöz, Engin (Wiley, 2007)The brief results of the first-principles ground-state total energy calculations for aliminium nitrat (AlN) in zincblende and rocksalt structures are presented. Structural, elastic, and electronic calculations are performed ... -
The Structural, Elastic, Electronic and Thermodynamical Properties of CaBi: A First-Principles Study
Deligöz, Engin; Çolakoğlu, Kemal; Çiftçi, Yasemin (Boğaziçi University, 2008)We have studied some structural, thermo dynamical, elastic, and electronic properties of CaBi in non- magnetic states without spin polarization by performing ab initio calculations within the LDA approximations. The ... -
Structural, electronic, and elastic properties of K-As compounds: a first principles study
Boğaz Özışık, Havva; Çolakoğlu, Kemal; Deligöz, Engin; Özışık, Haci (SPRINGER, 2012)First-principle calculations are performed to investigate the structural, elastic and electronic properties of K-As compounds (KAs in NaP, LiAs and AuCu-type structures, KAs2 in MgCu2-type structure, K3As in Na3As, Cu3P ... -
Systematic study on the anisotropic elastic properties of tetragonal XYSb (X = Ti, Zr, Hf; Y = Si, Ge) compounds
Özyar, Ümit Fuat; Deligöz, Engin; Çolakoğlu, Kemal (Elsevier Science Bv, 2015)The anisotropic elastic properties of XYSb (X = Ti, Zr, Hf; Y = Si, Ge) compounds have been investigated by using first-principles calculations based on density functional theory. The calculated lattice parameters are in ... -
Thermal properties of the XB2 (X = Ag, Au) compounds: A first-principles study
Özışık, Havva Boğaz; Çolakoğlu, Kemal; Deligöz, Engin (World Scientific Publishing Co Pte, 2013)The thermodynamic properties of AgB2 and AuB2 compounds in AlB2 and OsB2-type structures are investigated from first-principles calculations based on density functional theory (DFT) using projector augmented waves (PAW) ...