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


UĞUR G. , Arikan N.

EUROPEAN PHYSICAL JOURNAL B, vol.58, no.3, pp.319-322, 2007 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 58 Issue: 3
  • Publication Date: 2007
  • Doi Number: 10.1140/epjb/e2007-00226-0
  • Title of Journal : EUROPEAN PHYSICAL JOURNAL B
  • Page Numbers: pp.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.