Browsing Makale Koleksiyonu by Issue Date
Now showing items 1-20 of 323
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Evaluation of two-center one- and two-electron integrals over slater type orbitals
(2006)A formulation previously presented by the authors for coulomb integrals was generalized to other two-center integrals, except exchange integral. Within this frame, molecular integrals were expressed in terms of some new ... -
Orta Anadolu Bölgesi Aksaray- Güzelyurt kaolinitik killerinin FT-IR spektropisi ile incelenmesi
(Selçuk Üniversitesi Mühendislik-Mimarlık Fakültesi, 2007)Orta Anadolu Bölgesi Aksaray ilinin güney doğusunda bulunan Güzelyurt çalışma alanından alınan kil örnekleri FT-IR spektroskopisi ile incelenmiştir. İlk önce, standart killer olan illit, karışık tabakalı illit-smektit, ... -
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 slater-type orbıtals and quantum genetıc algorıthm
(World Scientific, 2007)In this study, electronic properties of a low-dimensional quantum mechanical structure have been investigated by using Genetic Algorithm (GA). One- and two-electron Quantum Dot (QD) systems with an on-center impurity are ... -
Ab initio study on hypothetical silver nitride
(2008)We perform the ab initio calculations based on norm-conserving pseudopotentials and density functional theory to investigate the structural, elastic, and thermodynamical properties for silver nitride (AgN) compound that ... -
A first-principles 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 plane-wave pseudopotential approach to the density-functional 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 Hartree-Fock-Roothaan method
(World Scientific Publ Co Pte Ltd, 5 Toh Tuck Link, Singapore, 2008)The electronic structure of Quantum Dot (QD), GaAs/AlxGa1-xAs, has been investigated by using a combination of Quantum Genetic Algorithm (QGA) and Hartree-Fock-Roothaan (HFR) method. One-electron system with an on-center ... -
The first principles study on PtC compound
(Elsevier, 2008)We have studied structural, thermodynamic, elastic, and electronic properties of platinum carbide (PtC) in zinc-blende and rock-salt structures by performing ab initio calculations within the LDA approximations. Particularly, ... -
The structural, thermodynamical, elastic, and vibrational properties of LaBi
(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 local-density approximation (LDA). In particular, the ... -
Theoretical study on gas-phase conformations and vibrational assignment of methylphenidate
(ELSEVIER SCIENCE BV, 2009)The molecular geometry, the normal mode frequencies and corresponding vibrational assignments of methylphenidate in the ground state were performed by DFT/B3LYP level of theory using the 6-311++G(d, p) basis set. Harmonic ... -
Performance of an AGATA prototype detector estimated by Compton-imaging techniques
(Elsevier, 2009)The imaging capabilities of an AGATA detector have been determined experimentally. Fundamental information on the detector performance can be obtained by a back-projection of the events consisting in a Compton scattering ... -
Lattice dynamical properties of ScB2, TiB2, and VB2 compounds
(PERGAMON-ELSEVIER SCIENCE, 2009)We have investigated the structural and lattice dynamical properties of XB2(X = Sc, V, Ti) by using first-principles total energy calculations. Specifically, the lattice parameters (a, c) of the stable phase, the bond ... -
Application of the photon's intrinsic flux to the 1s-2p and 2p-3d excitonic transitions in nanostructures
(Wiley-V C H Verlag GMBH, 2009)We have applied our two recent results [depending on its helicity photon carries a quantum flux of +/-Phi(0) = +/-hc/e and the quantized magnetic fluxes through the electronic orbits of the Dirac hydrogen atom are given ... -
Computation of the oscillator strength and absorption coefficients for the intersubband transitions of the spherical quantum dot
(Elsevier Science, 2009)The electronic structure and optical properties of one-electron Quantum Dot (QD) with and without an on-center impurity were investigated by assuming a spherically symmetric confining potential of finite depth. The energy ... -
Study of a bounded Coulomb potential
(IOP Publishing, 2009)In this paper, we have studied a new bounded Coulombic potential for the Schrodinger equation with the asymptotic iteration method (AIM). We have calculated energy eigenvalues for different potential parameters. -
Crosstalk corrections for improved energy resolution with highly segmented HPGe-detectors
(Elsevier Science Bv., 2009)Crosstalk effects of 36-fold segmented, large volume AGATA HPGe detectors cause shifts in the gamma-ray energy measured by the inner core and outer segments as function of segment multiplicity. The positions of the segment ... -
A first-principles study on the structural, elastic, vibrational, and thermodynamical properties of BaX (X = S, Se, and Te)
(Elsevier, 2009)Ab-initio calculations based on norm-conserving pseudopotentials and density functional theory (DFT) have been performed to investigate the structural, elastic, thermodynamic, and lattice dynamical (phonon dispersion curves) ... -
A first-principle study of the structural and lattice dynamical properties of CaX (X=S, Se, and Te)
(Taylor& Francis LTD, 2009)We have studied structural, elastic, thermodynamic (Debye temperature and melting temperature), and lattice dynamical (phonon dispersion curves, heat capacity, and entropy) properties of CaX via ab initio calculations ...
