Yazar "Deligoz, Engin" seçeneğine göre listele

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  • Küçük Resim
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    Ab initio calculation of the structural, elastic, electronic, and linear optical properties of ZrPtSi and TiPtSi ternary compounds
    (2012) Koc, Husnu; Yildirim, Ahmet; Tetik, Erkan; Deligoz, Engin
    The structural, elastic, electronic, and optical properties of orthorhombic ZrPtSi and TiPtSi ternary compounds are investigated using the norm-conserving pseudopotentials within the generalized gradient approximation (GGA) in the frame of density functional theory. The calculated lattice param- eters have been in agreement with the available experimental data. The second-order elastic constants have been calculated, and the other related quantities such as the Young’s modulus, shear modulus, Poisson’s ratio, anisotropy factor, sound velocities, and Debye temperature have also been estimated. The electronic structure of ZrPtSi and TiPtSi compounds are calculated by using the first principles GW and GGA approximations. The real and imaginary parts of the dielectric function and the optical constants such as the optical dielectric constant and the effective number of electrons per unit cell are also presented.
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    Ab initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure
    (2012) Koc, Husnu; Yildirim, Ahmet; Deligoz, Engin
    The structural, elastic, electronic, optical, and vibrational properties of cubic PdGa compound are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the framework of the density functional theory. The calculated lattice constant has been compared with the experimental value and has been found to be in good agreement with experimental data. The obtained electronic band structures show that PdGa compound has no band gap. The second-order elastic constants have been calculated, and the other related quantities such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocities, and Debye temperature have also been estimated. Our calculated results of elastic constants show that this compound is mechanically stable. Furthermore, the real and imaginary parts of the dielectric function and the optical constants such as the electron energy-loss function, the optical dielectric constant and the effective number of electrons per unit cell are calculated and presented in the study. The phonon dispersion curves are also derived using the direct method.
  • Küçük Resim
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    First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd2Ga
    (2012) Yildirim, Ahmet; Koc, Husnu; Deligoz, Engin
    The structural, elastic, electronic, optical, and vibrational properties of the orthorhombic Pd 2 Ga compound are investigated using the norm-conserving pseudopotentials within the local density approximation in the frame of density functional theory. The calculated lattice parameters have been compared with the experimental values and found to be in good agreement with these results. The second-order elastic constants and the other relevant quantities, such as the Young’s modulus, shear modulus, Poisson’s ratio, anisotropy factor, sound velocity, and Debye temperature, have been calculated. It is shown that this compound is mechanically stable after analysing the calculated elastic constants. Furthermore, the real and imaginary parts of the dielectric function and the optical constants, such as the optical dielectric constant and the effective number of electrons per unit cell, are calculated and presented. The phonon dispersion curves are derived using the direct method. The present results demonstrate that this compound is dynamically stable.