Browsing by Author "Çolakoǧlu, Kemal"
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Crystal structures, elastic, and lattice dynamical properties of BeB2,NaB2,and CaB2from the first principles
Özışık, Havva Boğaz; Çolakoǧlu, Kemal; Deligöz, Engin (Elsevier, 2012)Based on density functional theory, we have studied the structural stability, elastic, mechanical, and lattice dynamical properties of BeB2, NaB2, and CaB2 compounds in AlB2, OsB2, and ReB2 structures, respectively. ... 
First  Principles studies of CaX (X = In, Tl) intermetalic compounds
Ab initio calculations based on the density functional theory within generalizedgradient (GGA) apraximation have been performed to carry out the structural, electronic, elastic, and thermodynamic properties of CaX (X=In, ... 
The lattice dynamical and thermoelastic properties of Rh3X (X = Ti, V) compounds
Sürücü, Gökhan; Çolakoǧlu, Kemal; Deligöz, Engin; Özışık, Hacı (Elsevier Ltd., 2010)Due to the attractive hightemperature physical properties, platinum metalbase alloys such as Rhbase alloys make them important materials for various technological applications. To understand deeply the structural, ... 
Lattice dynamical and thermodynamical properties of HfB2 and TaB2 compounds
Deligöz, Engin; Çolakoǧlu, Kemal; Çiftçi, Yasemin Öztekin (Elsevier, 2010)We have investigated the structural parameters (the lattice constants and bond length) and phonon dispersion relations in XB2 (X = Hf, Ta) compounds using the firstprinciples total energy calculations. The generalized ... 
Lattice dynamical and thermodynamical properties of ReB2, RuB2, and OsB2 compounds in the ReB2 structure
Deligöz, Engin; Çolakoǧlu, Kemal; Çiftçi, Yasemin Öztekin (IOP Publishing, 2012)Structural and lattice dynamical properties of ReB2, RuB2, and OsB2 in the ReB2 structure are studied in the framework of density functional theory within the generalized gradient approximation. The present results show ... 
Lattice dynamical properties of ScB2, TiB2, and VB2 compounds
Deligöz, Engin; Çolakoǧlu, Kemal; Çiftçi, Yasemin Öztekin (PERGAMONELSEVIER SCIENCE, 2009)We have investigated the structural and lattice dynamical properties of XB2(X = Sc, V, Ti) by using firstprinciples total energy calculations. Specifically, the lattice parameters (a, c) of the stable phase, the bond ... 
Lattice dynamical properties of TcB 2 compound
Deligöz, Engin; Çolakoǧlu, Kemal; Boğaz Özışık, Havva; Çiftçi, Yasemin Öztekin (Elsevier, 2012)The structural, lattice dynamical, and some thermodynamical properties of TcB 2 in hexagonal AlB 2type structure (HexI) (space group P6/mmm), hexagonal ReB 2type structure (HexII) (space group P63/mmc) are investigated ... 
Lattice vibrational properties of Al2X (X = Sc, Y) from density functional theory calculations
Deligöz, Engin; Çolakoǧlu, Kemal; Boğaz Özışık, Havva; Çiftçi, Yasemin Öztekin (PergamonElsevier Science, 2012)The phonon dispersion curves of the C15type of Al2Sc and Al2Y compounds are investigated, using density functional theory within the generalized gradient approximation (GGA), based on the "direct method". The obtained ... 
Mechanical and lattice dynamical properties of the Re2C compound
Özışık, Hacı; Deligöz, Engin; Çolakoǧlu, Kemal; Sürücü, Gökhan (WileyVCH, 2010)In this work density functional theory calculations on the shear products. Young modulus, poisssons ratio, hardness, structural mechanical and dynamical properties of Debye temperature and sound develocities of this compound. ... 
Mechanical and phonon properties of the superhard LuB2, LuB4, and LuB12 compounds
Deligöz, Engin; Özışık, Hacı; Çolakoǧlu, Kemal; Sürücü, Gökhan; Çiftçi, Yasemin Öztekin (Elsevier, 2011)We have studied structural, elastic, and lattice dynamical properties of the LuB2, LuB4, and LuB12 compounds by using the planewave pseudopotential approach to the densityfunctional theory within the generalized gradient ... 
The stabilities, electronic structures and elastic properties of RbAs systems
Boğaz Özışık, Havva; Çolakoǧlu, Kemal; Deligöz, Engin; Özışık, Hacı (IOP PUBLISHING LTD, 2012)The structural, electronic and elastic properties of RbAs systems (RbAs in NaP, LiAs and AuCu structures, RbAs2 in the MgCu2 structure, Rb3As in Na3As, Cu3P and Li3Bi structures, and Rb5As4 in the A(5)B(4) structure) are ... 
Structural and lattice dynamical properties of Zintl NaIn and NaTl compounds
Boğaz Özışık, Havva; Çolakoǧlu, Kemal; Sürücü, Gökhan; Özışık, Hacı (ELSEVIER SCIENCE BV, 2011)The firstprinciples calculations based on the densityfunctional theory have been performed using both the generalizedgradient approximation (GGA) and the localdensity approximation (LDA) to investigate many physical ... 
Structural and mechanical stability of rareearth diborides
Özışık, Hacı; Deligöz, Engin; Çolakoǧlu, Kemal; Sürücü, Gökhan (IOP Publishing, 2013)Structural and mechanical properties of several rareearth diborides were systematically investigated by first principles calculations. Specifically, we studied XB2, where X = Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Lu in the ... 
The structural, elastic and thermodynamic properties of intermetallic compound CeGa2
Çiftçi Öztekin, Yasemin; Çolakoǧlu, Kemal; Çoban, Cansu; Deligöz, Engin (Sciendo, 2012)The structural, elastic and thermodynamic characteristics of CeGa2 compound in the AlB2 (space group: P6/mmm) and the omega trigonal (space group: P3m1) type structures are investigated using the methods of density ... 
The structural, elastic and vibrational properties of the DyX (X = P, As) compounds
Özışık, Hacı; Çiftçi Öztekin, Yasemin; Çolakoǧlu, Kemal; Deligöz, Engin (IOP Publishing, 2011)A detailed theoretical study of the structural, elastic and vibrational properties of DyX (X = P, As) compounds is presented in this paper by performing ab initio calculations based on density functional theory using the ... 
Structural, elastic, and lattice dynamical properties of Germanium diiodide (GeI2)
Boğaz Özışık, Havva; Çolakoǧlu, Kemal; Özışık, Hacı; Deligöz, Engin (ELSEVIER SCIENCE BV, 2010)To investigate the structural, elastic, and lattice dynamical properties of the germanium diiodide, we have performed the firstprinciples calculations by using the local density approximation method based on densityfunctional ... 
Structural, elastic, and lattice dynamical properties of YB2 compound
Özışık, Hacı; Deligöz, Engin; Çolakoǧlu, Kemal; Çiftçi, Yasemin Öztekin (Elsevier, 2011)In this work, density functional theory calculations on the structural, mechanical, lattice dynamical, and thermodynamical properties of YB2 in AlB2type and monoclinic (C2/m) structures are reported. The local density ... 
Structural, elastic, electronic, and thermodynamic properties of PrN from first principles calculations
Koçak, Belgin; Çiftçi, Yasemin Öztekin; Çolakoǧlu, Kemal; Deligöz, Engin (Elsevier, 2010)First principles calculations are performed to investigate the structural, electronic, elastic, and thermodynamic properties of the less known PrN compound for various space groups: NaCl(Fm3m(2 2 5)), C5Cl(Pm3m (2 2 1)), ... 
Structural, elastic, thermodynamic and lattice dynamic properties of PrX (X = Sb, Bi)
Koçak, Belgin; Çiftçi, Yasemin Öztekin; Çolakoǧlu, Kemal; Deligöz, Engin (Carl Hanser Verlag, 2013)First principles calculations for rare earth compounds PrSb and PrBi in NaCl(B1), CsCl(B2), ZB (B3), WC(Bh) and CuAu(L1(0)) structures have been performed using density functional theory within the generalized gradient ... 
Structural, electronic and mechanical properties of W1xTcxB2 alloys
Sürücü, Gökhan; Çolakoǧlu, Kemal; Deligöz, Engin; Çiftçi, Yasemin Öztekin (PergamonElsevier Science, 2013)A detailed theoretical study of the structural, elastic and electronic properties of W1xTcxB2 (x=0.1 similar to 0.9) alloys is carried out by using the planewave pseudopotential approach to the densityfunctional theory ...