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Browsing by Author "Ugur, Goekay"

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    Article
    Phonon and Elastic Properties of Alsc and Mgsc From First-Principles Calculations
    (Elsevier Science Bv, 2010) Ugur, Sule; Arikan, Nihat; Soyalp, Fethi; Ugur, Goekay
    First principle calculations of structural, electronic, elastic, and phonon properties of the intermetallic compounds like MgSc and AlSc in the B2 (CsCl) structure are presented in this study, using the pseudo-potential plane waves approach based on the density functional theory, within the generalized gradient approximation. The calculated lattice constants, bulk modulus, and first-order pressure derivative of the bulk modulus are reported for the B2 structure and compared with the earlier experimental and theoretical calculations. The numerical first principles calculation of the elastic constants were used to calculate C(11), C(12) and C(44) for these compounds. The present results concur with the earlier theoretical calculations. Electronic band structures and densities of states have been derived for MgSc and AlSc and subsequently, a linear-response approach to the density functional theory is used to derive the phonon frequencies and densities of states. (C) 2010 Elsevier B.V. All rights reserved.
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    Article
    Structural, Electronic and Phonon Properties of Lax Compounds (X = P, As)
    (World Scientific Publ Co Pte Ltd, 2008) Ugur, Goekay; Ugur, Sule; Erkisi, Aytac; Soyalp, Fethi
    The structural, electronic and phonon properties of the LaP and LaAs compounds in NaCl (B1) and CsCl (B2) structures are studied by means of density functional theory within the generalized gradient approximation. The calculated lattice constants, static bulk modulus and first-order pressure derivative of the bulk modulus are reported in both B1 and B2 structures and compared with previous experimental and theoretical calculations. Band structure and density of states calculations are carried out for LaP and LaAs. Then, a linear-response approach to the density functional theory is used to derive the phonon frequencies and density of states.