Browsing by Author "Çiftçi, Yasemin Öztekin"
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Ab initio study of PrAg intermetallic compound
Koçak, Belgin; Çiftçi, Yasemin Öztekin; Çolakoglu, Kemal; Deligöz, Engin (Elsevier, 2011)In this work, a firstprinciples study on PrAg compound using the density functional theory implemented in the projectoraugmented wave (PAW) method in the CsCl (B2) crystal structure has been performed. Based on the ... 
Ab initio study on hypothetical silver nitride
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 ... 
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 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 ... 
Physical properties of ternary thallium chalcogenes Tl2 MQ 3 (M = Zr, Hf; Q = S, Se, Te) via abinitio calculations
Ateşer, Engin; Okvuran, Oğuzhan; Çiftçi, Yasemin Öztekin; Özışık, Hacı; Deligöz, Engin (IOP Publishing, 2019)We have reported a first principles study of structural, mechanical, electronic, and thermoelectric properties of the monoclinic ternary thallium chalcogenes T1(2)MQ(3) (M = Zr, Hf; Q = S, Se, Te). The electronic band ... 
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 ... 
The structural, electronic and optical properties of CdxZn1xSe ternary alloys
Korozlu, Nurettin; Çolakoǧlu, Kemal; Deligöz, Engin; Çiftçi, Yasemin Öztekin (Elsevier, 2011)The structural, electronic, and optical properties of CdxZn1xSe alloys are investigated using the firstprinciples planewave pseudopotential method within the LDA approximations. In particular, the lattice constant, bulk ... 
The structural, electronic, elastic, phonon, and thermodynamical properties of the SmX (X = P, Sb, Bi) compounds
Çoban, Cansu; Çolakoǧlu, Kemal; Deligöz, Engin; Çiftçi, Yasemin Öztekin (Elsevier, 2010)A detailed theoretical study of structural, electronic, elastic, phonon, and thermodynamical properties of SmX (X = P, Sb, Bi) compounds is presented by performing abinitio calculations based on densityfunctional theory ... 
Structural, electronic, elastic, thermodynamic and vibration properties of TbN compound from first principles calculations
Çiftçi, Yasemin Öztekin; Özayman, M.; Sürücü, Gökhan; Çolakoǧlu, Kemal; Deligöz, Engin (Elsevier, 2012)We have predicted structural, electronic, elastic, thermodynamic and vibration characteristics of TbN, using density functional theory within generalizedgradient (GGA) apraximation. For the total energy calculation we ... 
The structural, electronic, elastic, vibration and thermodynamic properties of GdMg
Mogulkoç, Yeşim; Çiftçi, Yasemin Öztekin; Çolakoǧlu, Kemal; Deligöz, Engin (Elsevier, 2013)We have investigated the structural, elastic, electronic, vibration and thermodynamic properties of GdMg alloy using the methods of density functional theory within the generalized gradient approximation (GGA) for the ... 
The structural, thermodynamical and elastic properties of TiO
Çiftçi, Yasemin Öztekin; Ünlü, Yasemin; Çolakoǧlu, Kemal; Deligöz, Engin (IOP Publishing, 2009)In this paper, we have studied the structural, elastic, electronic and thermodynamical properties of TiO by performing ab initio calculations within the local density approximation (LDA). In particular, the lattice constant, ... 
The structural, thermodynamical, elastic, and vibrational properties of LaBi
Çiftçi, Yasemin Öztekin; Çolakoǧlu, Kemal; Deligöz, Engin (IOP Publishing, 2008)In this study, we have studied the structural, elastic, electronic, thermodynamical, and vibrational properties of LaBi by performing ab initio calculations within the localdensity approximation (LDA). In particular, the ... 
Thermoelastic and lattice dynamical properties of Pd3X (X = Ti, Zr, Hf) alloys: an ab initio study
Sürücü, Gökhan; Çolakoǧlu, Kemal; Çiftçi, Yasemin Öztekin; Özışık Boğaz, Havva; Deligöz, Engin (Springer, 2015)Using the generalizedgradient approximation (GGA) based on density functional theory, we have reported the structural, mechanical, electronic, and lattice dynamical properties of the intermetallic compounds Pd3X (X = Ti, ...