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

UĞUR G., Arikan N.

EUROPEAN PHYSICAL JOURNAL B, cilt.58, sa.3, ss.319-322, 2007 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 58 Sayı: 3
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1140/epjb/e2007-00226-0
  • Dergi Adı: EUROPEAN PHYSICAL JOURNAL B
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.319-322
  • Gazi Üniversitesi Adresli: Evet

Özet

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.