https://doi.org/10.1140/epjb/e2007-00226-0
Ab initio study of structural, electronic and dynamical properties of MgAuSn
1
Gazi Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümü, Teknikokullar, Ankara, Turkey
2
Ahi Evran Üniversitesi, Eǧitim Fakültesi, Fizik Eǧitimi Bölümü, Kırsehir, Turkey
Corresponding author: a gokay@gazi.edu.tr
Received:
19
November
2006
Revised:
7
August
2007
Published online:
8
September
2007
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.
PACS: 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
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2007
