Browsing Makale Koleksiyonu by Issue Date
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Lattice dynamical calculations for the bcc cerium
(Elsevier, 2005)Lattice dynamical calculations are performed on cerium with bcc structure using the improved thirdneighbor Clark–Gazis–Wallis (CGW) model. The theory has been applied to compute the dispersion curves, frequency spectra, ... 
Evaluation of twocenter one and twoelectron integrals over slater type orbitals
(2006)A formulation previously presented by the authors for coulomb integrals was generalized to other twocenter integrals, except exchange integral. Within this frame, molecular integrals were expressed in terms of some new ... 
Elastic, electronic, and lattice dynamical properties of CdS, CdSe, and CdTe
(Elsevier, 2006)Ab initio calculations, based on normconserving pseudopotentials and density functional theory, have been performed to investigate elastic, electronic and lattice dynamical properties of chalcogenides (CdS, CdSe, and ... 
Orta Anadolu Bölgesi Aksaray Güzelyurt kaolinitik killerinin FTIR spektropisi ile incelenmesi
(Selçuk Üniversitesi MühendislikMimarlık Fakültesi, 2007)Orta Anadolu Bölgesi Aksaray ilinin güney doğusunda bulunan Güzelyurt çalışma alanından alınan kil örnekleri FTIR spektroskopisi ile incelenmiştir. İlk önce, standart killer olan illit, karışık tabakalı illitsmektit, ... 
Computation of rotation matrices making lined‐up to the local cartesian coordinates
(Wiley Online Lİbrary, 2007)Rotation matrices were expressed in terms of Gaunt coefficients and complex spherical harmonics. The rotation matrices were calculated using two different ways. In the first, Gaunt coefficients and normalized complex ... 
Evaluation of orbital‐ and ground state energies of some open‐ and closed‐shell atoms over integer and noninteger slater type orbitals
(Wiley Online Library, 2007)Ab initio calculations of the orbital and the ground state energies of some open‐ and closed‐shell atoms over Slater type orbitals with quantum numbers integer and Slater type orbitals with quantum numbers noninteger have ... 
Investıgatıon of electronıc structure of a quantum dot usıng slatertype orbıtals and quantum genetıc algorıthm
(World Scientific, 2007)In this study, electronic properties of a lowdimensional quantum mechanical structure have been investigated by using Genetic Algorithm (GA). One and twoelectron Quantum Dot (QD) systems with an oncenter impurity are ... 
The first principles study on boron bismuth compound
(Elsevier, 2007)We have studied the structural, thermodynamics, elastic, and electronic properties of boron bismuth (BBi) compound in zincblende and rocksalt structures by performing ab initio calculations within the local density ... 
The first principles study on the Boron antimony compound
(Elsevier, 2007)We present the results of our calculations on Boron antimony (BSb) compound in zincblende (ZB) and rocksalt (RS) structures by performing ab initio calculations within the local density approximation (LDA). Some basic ... 
The elastic, electronic, and vibrational properties of pure CdF2: A firstprinciples study
(Elsevier, 2007)Ab initio calculations, based on density functional theory and normconserving pseudopotentials, have been performed to investigate the some structural, elastic, electronic, and latticedynamical properties of pure CdF2. ... 
Lattice dynamical calculations for the Ta–W alloys
(Elsevier, 2007)Lattice dynamical calculations are performed on Ta–W alloys with bcc structure in various concentrations. We assume ion–ion interaction through the improved thirdneighbor Clark–Gazis–Wallis (CGW) model. The theory has ... 
Structural, elastic and electronic properties of AlN: A first principles study
(Wiley, 2007)The brief results of the firstprinciples groundstate total energy calculations for aliminium nitrat (AlN) in zincblende and rocksalt structures are presented. Structural, elastic, and electronic calculations are performed ... 
Electronic, elastic, thermodynamical, and dynamical properties of the rocksalt compounds LaAs and LaP
(IOP Publishing, 2007)We have studied the structural, elastic, electronic, thermodynamical and vibrational properties of LaAs and LaP in the rocksalt (B1) structure by performing ab initio calculations within the localdensity approximation ... 
Ab‐Initio total energy calculations on the AlBi compound
(AIP Publishing, 2007)We present the results of the structural, thermodynamical, elastic, and electronic properties of the hypothetical aluminum bismuth (AlBi) compound (III‐V) in zinc‐blende phase by performing ab initio total energy calculations ... 
Firstprinciples studies on structural and electronic properties of ThN
(AIP Publishing, 2007)We present an ab‐initio study of the structural and electronic properties of ThN. The plane‐wave pseudopotential approach to the density‐functional theory within the generalized‐gradient approximation implemented in ... 
A first principles study of cubic IrO2 polymorph
(Springer Nature, 2007)We have studied structural, thermodynamic, elastic, and electronic properties of cubic IrO 2 polymorph via ab initio calculations within the LDA and GGA approximations. Basic physical properties, such as lattice constant, ... 
The first‐principles calculations on the CuI compounds
(AIP Publishing, 2007)The ab initio total energy calculations, based on norm‐conserving pseudopotentials and density functional theory, have been performed to investigate some structual, elastic, electronic and lattice dynamical properties of ... 
A firstprinciples studies on TIX (X=P, As)
(Versita, 2008)We present an ab initio study of the structural, electronic and thermodynamic properties of TIX(X=P,As). The planewave pseudopotential approach to the densityfunctional theory within the LDA and GGA approximations ... 
Atomic and electronic structures of T1/Si(111)(root 3x root 3)
(Elsevier Science Bv, 2008)Ab initio calculations, based on pseudopotentials and density functional theory, have been performed to investigate the atomic and electronic structure of the T1/Si(1)(root 3x root 3) surface. In the (root 3x root 3) ... 
Calculation of electronic structure of a spherical quantum dot using a combination of quantum genetic algorithm and HartreeFockRoothaan method
(World Scientific Publ Co Pte Ltd, 5 Toh Tuck Link, Singapore, 2008)The electronic structure of Quantum Dot (QD), GaAs/AlxGa1xAs, has been investigated by using a combination of Quantum Genetic Algorithm (QGA) and HartreeFockRoothaan (HFR) method. Oneelectron system with an oncenter ...