Ab initio study of structural, electronic and dynamical properties of MgAuSn

G. Ugur () and N. Arıkan

The European Physical Journal B: Condensed Matter and Complex Systems, 2007, vol. 58, issue 3, 319-322

Abstract: The structural and electronic properties of MgAuSn in the cubic AlLiSi structure have been studied, using density functional theory within the local density approximation. The calculated lattice constant for MgAuSn is found to be in good agreement with its experimental value. Our calculated electronic structure is also compared in detail with a recent tight-binding. A linear-response approach to density-functional theory is used to calculate the phonon spectrum and density of states for MgAuSn. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2007

Keywords: 63.20.Dj Phonon states and bands; normal modes; and phonon dispersion; 71.15.Mb Density functional theory; local density approximation; gradient and other corrections (search for similar items in EconPapers)
Date: 2007
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DOI: 10.1140/epjb/e2007-00226-0

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