Browsing by Author "Sürücü, Gökhan"
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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 ... 
Anisotropic elastic and vibrational properties of Ru2B3 and Os2B3: a firstprinciples investigation
Özışık, Haci; Deligöz, Engin; Sürücü, Gökhan; Özışık, Havva Boğaz (IOP Publishing Ltd, 2016)The structural, mechanical and lattice dynamical properties of Ru2B3 and Os2B3 have been investigated by using a firstprinciples method based on the density functional theory within the generalized gradient approximation. ... 
Anisotropic mechanical properties of Tl4Ag18Te11 compound with low thermal conductivity
Gencer, Ayşenur; Sürücü, Özge Bayraklı; Sürücü, Gökhan; Deligöz, Engin (Academic Press Inc., 2020)The anisotropic mechanical properties of Tl4Ag18Te11 compound was investigated elaborately for the first time by using Density Functional Theory calculations with the Vienna Abinitio Simulation Package in this work. ... 
The electronic, optical and lattice dynamical properties of YIr2X2 (X=Si, Ge) polymorphs: A DFT study
Biçer, Ahmet; Sürücü, Gökhan (Aksaray Üniversitesi, 2018)The electronic, optical, and latticedynamical properties of YIr2X2(X=Si, Ge) compounds are investigated using the firstprinciples planewave pseudopotential method within the GGA approximation. In particular, the lattice ... 
Enhanced hydrogen storage of a functional material: Hf2CF2 MXene with Li decoration
Gencer, Ayşenur; Aydın, Sezgin; Sürücü, Özge; Wang, Xiaotian; Deligöz, Engin; Sürücü, Gökhan (Elsevier B.V., 2021)In this paper, the hydrogen storage properties of the Lidecorated stable Hf2CF2 MXene layer, obtained by the exfoliation of Al from Hf2AlC and Ftermination, are considered by using firstprinciples calculations based on ... 
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 ... 
Investigation of structural, electronic and anisotropic elastic properties of Rudoped WB2 compound by increased valence electron concentration
Sürücü, Gökhan; Kaderoğlu, Çağıl; Deligöz, Engin; Özışık, Hacı (Elsevier, 2017)First principles density functional theory (DFT) calculations have been used to investigate the structural, anisotropic elastic and electronic properties of ruthenium doped tungstendiboride ternary compounds (W1XRUxB2) ... 
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, ... 
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 ... 
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 ... 
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 ... 
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, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni)
Erkişi, Aytaç; Sürücü, Gökhan; Deligöz, Engin (World Scientific Publishing Co Pte Ltd, 2018)In this study, the structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni) are investigated. The systems are treated in ferromagnetic order. The calculations are ... 
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, ... 
Thermoelastic and lattice dynamical properties of Rh3Hf compound
Sürücü, Gökhan; Çolakoǧlu, Kemal; Deligöz, Engin; Körözlü, Nurettin; Özışık, Hacı (Elsevier, 2010)The lattice dynamical calculations have been performed on the L1(2)type (space number 221) of intermetallic compound Rh3Hf using the ab initio densityfunctional theory within the local density approximation (LDA) and the ...