Browsing by Author "Boğaz Özışık, Havva"
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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 ... 
Exploring mechanical, electronic, vibrational, and thermoelectric properties of CaGa2P2, CaGa2As2, and SrGa2As2
Deligöz, Engin; Boğaz Özışık, Havva; Özışık, Hacı (Elsevier, 2019)First principles calculations are performed to systematically investigate the electronic, elastic, vibrational, and thermoelectric properties of the hexagonal, rhombohedral and monoclinic structures of CaGa2P2, CaGa2As2, ... 
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 structural study on the Barium Oxonitrido silicate BaSi4O6N2 compound
Özışık, Hacı; Deligöz, Engin; Boğaz Özışık, Havva ((WITAM2018), 2018)By means of first principles calculations, we have studied the structural, electronic, elastic and anisotropy properties of the Barium Oxonitrido silicate (BaSi4O6N2) compounds. The recent study showed that it’s crystal ... 
Lattice dynamical properties of TcB2 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 ... 
The Magnetic and Electronic Properties of Ce1xPrxIn3 Compounds
Boğaz Özışık, Havva; Özışık, Hacı; Deligöz, Engin (OP123, 2019)The ab initio total energy calculations have been performed to investigate the structural, magnetic, and electronic properties of the Pr doped CeIn3 compound in AuCu3 structure. Spinpolarized electronic band structure ... 
Mechanical and Anisotropy Properties of Trigadolinium Heptanickel Tetradecaaluminide (Gd3Ni7Al14) Compound
Özışık, Hacı; Deligöz, Engin; Boğaz Özışık, Havva (Book of Proceedings, 2019)Gd3Ni7Al14 compound is in the hexagonal P62m structure. We have studied the structural, electronic, elastic and anisotropy properties. We have been used strassstrain method to predict the second order elastic constants ... 
The mechanical and anisotropy properties of αRuCl3 compound
Deligöz, Engin; Boğaz Özışık, Havva; Özışık, Hacı ((WITAM2018), 2018)The recent study showed that the lowtemperature crystal structure is described by space group C2/m with lattice parameters a=5.981 Å, b=10.354 Å, c=6.014 Å, and β=108.800. Also, the recent theoretical paper described spin ... 
Mechanical and Vibrational Properties of α and βMgAl2Ge2 compound: Abinitio study
Özışık, Hacı; Boğaz Özışık, Havva; Deligöz, Engin ((WITAM2018), 2018)MgAl2Ge2 compound is in the hexagonal P63/mmc (α) and trigonal P3m1 (β) structures. We have been used strassstrain method to predict the second order elastic constants (Cij) and perturbation theory for the vibrational ... 
The Mechanical Properties of ZrSbTe and HfSbTe Compounds
Deligöz, Engin; Özışık, Hacı; Boğaz Özışık, Havva (OP125, 2016)By means of first principles calculations, we have studied the structural and mechanical properties of the ZrSbTe and HfSbTe compounds. The elastic constants of these compounds are calculated, then bulk modulus, shear ... 
A new d2 /do type tetragonal thermoelectric material hfsisb, a half–heusler compound: A fp–lapw method
Joshi, Himanshu; Rai, Dibya Prakash; Deligöz, Engin; Boğaz Özışık, Havva (Institute of Thermoelectricity, 2017)We have studied the electronic and thermoelectric properties of HfSiSb using first principle Density Functional Theory (DFT) within a Full Potential Linearized Augmented Plane Wave method (FP–LAPW). The electronic structure ... 
Prediction of new stable crystal structures for ternary ErAgTe2 and YAgTe2 semiconductors: Ab initio study
Deligöz, Engin; Özışık, Hacı; Boğaz Özışık, Havva (Elsevier Masson s.r.l., 2023)The crystal structure, electronic, mechanical, and phonon properties of rareearth ErAgTe2 and YAgTe2 compounds have been investigated using firstprinciples calculations based on density functional theory. We consider ... 
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 determination and physical properties of CuB2 a first principles study
Deligöz, Engin; Boğaz Özışık, Havva; Özışık, Hacı ((WITAM2018), 2018)The structural determination, thermodynamic and mechanical properties of CuB2 compound are systematically investigated by firstprinciples within the density functional theory (DFT). The titled compound is considered in ... 
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, electronic, and elastic properties of KAs compounds: a first principles study
Boğaz Özışık, Havva; Çolakoğlu, Kemal; Deligöz, Engin; Özışık, Haci (SPRINGER, 2012)Firstprinciple calculations are performed to investigate the structural, elastic and electronic properties of KAs compounds (KAs in NaP, LiAs and AuCutype structures, KAs2 in MgCu2type structure, K3As in Na3As, Cu3P ... 
Structural, mechanical and lattice dynamical stability of AgC and AuC compounds: A first principles study
Ateşer, Engin; Boğaz Özışık, Havva (World Scientific, 2012)Based on density functional theory, we have studied the structural stability, elastic, mechanical and lattice dynamical properties of AgC and AuC compounds for various structures: NaCl (B1), CsCl (B2), ZnS (B3), wurtzite ... 
Vibrational stability of RNiAl3 (R=Sc, Y) Compounds
Altay, Mehtap; Özışık, Hacı; Deligöz, Engin; Boğaz Özışık, Havva (Book of Proceedings, 2019)We have used to abinitio methods for determining the vibrational and thermodynamical properties for the ScNiAl3 and YNiAl3 compounds in orthorhombic Pnma structure (Space Group No: 62). The pseudopotential planewave ...