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    First-principles study on the MAX phases Tin+1GaNn (n=1,2, and 3)
    (Springer, 2016) Sürücü, Gökhan; Çolakoğlu, Kemal; Deligöz, Engin; Korozlu, Nurettin
    We have performed first-principles density functional theory calculations within generalized-gradient approximation to obtain the structural, mechanical, electronic, and dynamic properties of Tin+1GaNn compounds. In order to examine the stability of these compounds, formation enthalpies, single-crystal elastic constants, and phonon dispersion curves were calculated. We show that all compounds are stable, while alpha-Ti4GaN3 is the most stable. The density of states calculations also demonstrate that all of the compounds are metallic. Additionally, bonding nature and related characteristics such as Mulliken atomic charges and bond overlap populations were investigated. Furthermore, thermodynamic properties were calculated by means of phonon dispersion curves. The results are compared in this work with available experimental values and theoretical calculations.
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    Structural, electronic, elastic and optical properties of CdxZn1-xTe mixed crystals
    (IOP Publishing, 2009) Korozlu, Nurettin; Çolako?lu, Kemal; Deligöz, Engin
    The structural, electronic, elastic and optical properties of CdxZn1-xTe ternary mixed crystals are investigated by the first-principles plane-wave pseudopotential method within the LDA approximations. Basic physical properties, such as lattice constant, bulk modulus, second-order elastic constants (C-ij) and the electronic band structures, are calculated. We also predict the shear modulus, Young's modulus and Poisson's ratio. Moreover, we have calculated the optical properties (dielectric functions, refractive index, extinction coefficient and energy loss function) of these ternary mixed crystals. Our results agree well with the available data in the literature.
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    The elastic and mechanical properties of MB12 (M = Zr, Hf, Y, Lu) as a function of pressure
    (Elsevier Science Sa, 2013) Korozlu, Nurettin; Çolakoğlu, Kemal; Deligöz, Engin; Aydın, Sezgin
    By means of plane-wave density functional first-principles calculations within the generalized gradient approximation (GGA), we report the structural, elastic and mechanical properties of MB12 (M = Zr, Hf, Y, Lu) with UB12-type structure. The lattice constants, bulk modulus, elastic constants and related quantities such as Young's modulus, shear modulus, Zener anisotropy factor, Poisson's ratio and Cauchy pressure are calculated and compared with the available experimental and other theoretical data. A deeper understanding, the pressure variations of the lattice constants, bulk modulus, elastic constants and other mechanical properties are also analyzed in a wide pressure range (0-50 GPa) and their trends are discussed. Additionally, Mulliken population analysis is used to clarify the bonding nature of all compounds. Combining the bonding nature and the structural information, microhardnesses of all compounds are calculated theoretically and then the detailed comparisons between hardness and other mechanical properties such as bulk modulus and shear modulus are made. (C) 2012 Elsevier B.V. All rights reserved.
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    The structural, electronic and optical properties of CdxZn1-xSe ternary alloys
    (Elsevier, 2011) Korozlu, Nurettin; Çolako?lu, Kemal; Deligöz, Engin; Çiftçi, Yasemin Öztekin
    The structural, electronic, and optical properties of CdxZn1-xSe alloys are investigated using the first-principles plane-wave pseudopotential method within the LDA approximations. In particular, the lattice constant, bulk modulus, electronic band structures, density of state, and optical properties such as dielectric functions, refractive index, extinction coefficient and energy loss function are calculated and discussed. Our results agree well with the available data in the literature.