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    Electronic, elastic and optical properties on the Zn1-xMgxSe mixed alloys
    (Springer, 2011) Surucu, G.; Çolakoğlu, K.; Deligöz, Engin; Çiftçi, Y.; Korozlu, N.
    The structural, elastic, electronic and optical properties of Zn1-xMgxSe ternary mixed crystals are investigated by utilizing the first-principles plane-wave pseudopotential method within the LDA approximations. Some basic physical properties, such as lattice constant, bulk modulus, second-order elastic constants (C-ij), Shear modulus, Young's modulus, Poison's ratio, Lame constants and the electronic band structures, are calculated. We have, also, predicted the optical properties such as dielectric functions, refractive index and energy loss function of these ternary mixed crystals. Our results agree well with the available data in the literature.
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    First-principles study of structural, elastic, lattice dynamical and thermodynamical properties of GdX (X = Bi, Sb)
    (Taylor & Francis, 2010) Korozlu, N.; Çolakoğlu, K.; Deligöz, Engin; Sürücü, G.
    The results are presented of first-principles calculations of the structural, elastic and lattice dynamical properties of GdX (X = Bi, Sb). In particular, the lattice parameters, bulk modulus, phonon dispersion curves, elastic constants and their related quantities, such as Young's modulus, Shear modulus, Zener anisotropy factor, Poisson's ratio, Kleinman parameter, and longitudinal, transverse and average sound velocities, were calculated and compared with available experimental and other theoretical data. The temperature and pressure variations of the volume, bulk modulus, thermal expansion coefficient, heat capacities, Gruneisen parameter and Debye temperatures were predicted in wide pressure (0-50 GPa) and temperature ranges (0-500 K). The plane-wave pseudopotential approach to the density-functional theory within the GGA approximation implemented in VASP (Vienna ab initio simulation package) was used in all computations.
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    The effects of concentration on the electronic and optical properties in CdxZn1-xS ternary alloys
    (Wiley-Blackwell, 2010) Korozlu, N.; Çolakoğlu, K.; Deligöz, Engin
    The structural, electronic and optical properties of CdxZn1-xS alloys have been studied using the first-principles plane-wave pseudopotential (PP) method within the local-density approximations (LDAs). The effects of composition on lattice constants, bulk modulus, band gap, dielectric functions, refractive index, extinction coefficient and energy loss function are investigated. It has been found that the lattice constants and bulk modulus change as almost linear for these alloys. Calculated electronic structure and density of states (DOS) of CdxZn1-xS alloys are discussed in terms of the contribution of Zn d, Cd d and p and S s and p states. Our results agree well with the available data in the literature. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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    The electronic and optical properties of Zn1-xCaxSe mixed alloys
    (Pergamon-Elsevier Science Ltd, 2010) Sürücü, G.; Çolakoğlu, K.; Deligöz, Engin; Korozlu, N.; Çiftçi, Y. O.
    We have investigated the structural, electronic, and optical properties of Zn1-xCaxSe ternary alloys using first principles calculations within the plane-wave pseudopotential method. Some basic physical properties, such as lattice constant, bulk modulus, electronic band structures, and optical properties (dielectric functions, refractive index, and energy loss function) were calculated. In addition, the effects of composition x on bulk modulus, band gap, refractive index and dielectric function were calculated. Our results agree well with the available data in the literature. (C) 2010 Elsevier Ltd. All rights reserved.
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    The Structural, Elastic, Electronic, Thermodynamical, and Optical Properties Of LaPdBi Compound : A First Principles Study
    (Boğaziçi Üniversitesi, 2010) Korozlu, N.; Çolakoğlu, K.; Deligöz, Engin; Sürücü, G.
    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, second-order elastic constants (Cij), the electronic band structures, and some optical parameters are calculated, and compared with the available experimental and theoretical data.