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Browsing by Author "Ellialtioglu, R."

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    Article
    Electronic Structure Calculations of Rare-Earth Intermetallic Compound Yag Using Ab Initio Methods
    (Elsevier Science Bv, 2009) Ugur, S.; Ugur, G.; Soyalp, F.; Ellialtioglu, R.
    The structural, elastic and electronic properties of YAg-B2(CsCl) were investigated using the first-principles calculations. The energy band structure and the density of states were studied in detail, including partial density of states (PDOS), in order to identify the character of each band. The structural parameters (lattice constant, bulk modulus, pressure derivative of bulk modulus) and elastic constants were also obtained. The results were consistent with the experimental data available in the literature, as well as other theoretical results.
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    Structural, Electronic and Elastic Properties of Ycu From First Principles
    (Elsevier, 2009) Ugur, G.; Civi, M.; Ugur, S.; Soyalp, F.; Ellialtioglu, R.
    The structural, electronic and elastic properties of YCu compound in the B2 (CsCl) phase were investigated using the density functional theory (DFT) within the generalized gradient approximation (GGA). The electronic density of states (DOS) obtained in this way accorded well with the results of a recent study utilizing the full-potential linearized augmented plane wave (FLAPW) method. We also found that the density of d-states at the Fermi energy was low. The calculated equilibrium properties such as lattice constant, bulk modulus and its first derivative, and the elastic constants were in good agreement with experimental and theoretical results.