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Recent Submissions

Isotopic dependence of ( n, α ) reaction cross sections for Fe and Sn nuclei
(Elsevier, 2024)The (n, alpha) reactions play an important role for the energy generation and the synthesis of chemical elements in the stars, as well as for nuclear engineering and medical applications. The aim of this study is to explore ... 
Exploring the impact of van der Waalscorrected exchangecorrelation functional on the physical properties of layered GeSe compound
(Elsevier, 2023)We have investigated the effects of weak interactions on structural, electronic properties with mechanical and dynamical stability on naturally layered alpha, beta, and gammaphases of GeSe compound using firstprinciples ... 
Unusual thermomechanical properties of the Janus Mo2ScC2OH MXene monolayer
(Royal Society of Chemistry, 2023)In this study, we investigated the structural, electronic, mechanical, dynamical, and thermal properties of the Janus Mo2ScC2OH MXene monolayer using ab initio calculations based on density functional theory. The results ... 
A first–principles studies on TlX (X=P, As)
(Versita, 2008)We present an ab initio study of the structural, electronic and thermodynamic properties of TlX(X=P,As). The planewave pseudopotential approach to the densityfunctional theory within the LDA and GGA approximations ... 
Ab Initio Study of ReB
(Gazi University, 2010)In this work, we have performed a firstprinciples study on ReB compound by using the density functional theory implemented in the projectoraugmented wave (PAW) method in NaCl(B1), CsCl (B2) and ZB(B3) crystal structures. ... 
A FirstPrinciples Studies of TbBi
(Gazi University, 2010)Ab initio calculations have been carried out to find the structural, electronic, elastic and thermodynamic properties of TbBi, using density functional theory within generalizedgradient (GGA) apraximation. For the ... 
Abinitio study of La3Tl Compound
(Gazi University, 2010)We present a study of the structural, elastic, and thermodynamical properties of the superconductor La3Tl compound, using densityfunctional theory within the generalized gradient approximation of the exchangecorrelation ... 
First Principle Studies on CdCu
(Gazi University, 2010)Ab initio calculations have been carried out to find the structural, electronic, elastic and thermodynamic properties of GdCu, using density functional theory within generalizedgradient (GGA) apraximation. For the ... 
Conformational and vibrational study of 4aminohippuric acid
(Gazi University, 2010)The molecular vibrations of 4aminohippuric acid (PAH) were investigated in polycrystalline sample by Fourier Transform Infrared Spectroscopy. The quantum chemical calculations based on Density Functional Theory (DFT) are ... 
Ground state electronic configuration of halfHeusler LiAlSi compounds: phonon instability and elastic properties
(Gazi Unversity, 2010)In this study we present the results of our calculations on the different atomic arrangement of LiAlSi compounds by performing ab initio total energy calculations within the generalized gradient approximation (GGA) in VASP ... 
First principles calculations on the MAl (M=Cr, Mo) compounds: Elastic and dynamical properties
(Gazi University, 2010)The firstprinciples calculations based on the densityfunctional theory have been performed using the generalized–gradient approximation (GGA) to investigate the many physical properties of CrAl and MoAl compounds. The ... 
Study of a well potential with asymptotic iteration method
(Gazi University, 2010)In this paper, a new well potential for Schrödinger equation have been studied with aysmptotic iteration method and the eigenvalue sets calculated due to the potential parameters such as R, l and γ. 
Ab initio Study of TlBr intermetallic compound
(Gazi Universty, 2010)In this work, we have performed a firstprinciples study on TlBr compound by using the density functional theory implemented in GGA approximations in cubic crystal structure. Based on the optimized structural parameter, ... 
Abinitio first principles calculations on halfheusler NiYSn (Y=Zr, Hf) compounds. Part 1: Structural, lattice dynamical, and thermo dynamical properties
(Gazi Universty, 2010)The structural and lattice dynamical properties of the halfHeusler NiYSn (Y=Zr, Hf) compounds, we have been investigated using the abinitio densityfunctional theory within the generalized gradient approximations. In ... 
A First – Principles Studies NdP
(Gazi Universty, 2010)We have studied the structural, elastic, electronic, thermodynamics and vibrational properties of NdP based on the the planewave pseudopotential approach to the densityfunctional theory within the GGA apraximation ... 
AbInitio Study on the Structural and Elastic Properties of Cubic Structures Of NdTe
(Gazi Universty, 2010)In this study, the structural, elastic and some thermodynamical properties of NdTe are investigated within the projectoraugmented wave (PAW) method in cubic crystal structures of NdTe. Basic physical properties, such as ... 
ThermoElastic Properties of PtBi Compound
(Gazi Universty, 2010)To deeply understand the structural and thermoelastic properties of the NiAstype (space number:194) of intermetallic compound PtBi, we have performed abinitio densityfunctional theory within the local density approximation. ... 
Lattice Dynamical Properties Of AlB2 Compound
(Gazi Universty, 2010)The structural and lattice dynamical calculations are predicted on AlB2 compound using the firstprinciples of total energy calculations. Generalized gradient approximations (GGA) are used to model exchangecorrelation ... 
The Structural, Elastic, Electronic, Thermodynamical, and Optical Properties Of LaPdBi Compound : A First Principles Study
(Boğaziçi Üniversitesi, 2010)We have studied the LaPdBi compound without spin polarization by performing ab initio calculations within the GGA approximations. The some basic ground state physical properties, such as lattice constant, bulk modulus, ... 
The Structural, Elastic, Electronic, Thermodynamical, and Optical Properties Of WP Compound : A First Principles Study
(Boğaziçi Üniversitesi, 2010)The some basic ground state physical properties, such as lattice constant, bulk modulus, secondorder elastic constants Cij, the electronic band structures, and some optical parameters are calculated, and compared with the ...