First-principles investigation of structural, electronic and dynamical properties in ScAuSn alloy

Soyalp F., Ugur Ş., UĞUR G.

COMPUTATIONAL MATERIALS SCIENCE, cilt.41, sa.2, ss.134-137, 2007 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 41 Sayı: 2
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1016/j.commatsci.2007.03.007
  • Dergi Adı: COMPUTATIONAL MATERIALS SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.134-137
  • Gazi Üniversitesi Adresli: Evet

Özet

A theoretical study of structural, electronic and dynamical properties of the ScAuSn is presented by using the density functional theory within the generalized gradient approximation (GGA). The lattice constant of this material is found to be 6.501 angstrom, which compares very well with the experimental value of 6.419 angstrom. We have carried out band structure and density of states calculations for ScAuSn. Then, a linear-response approach to the density-functional theory is used to derive the phonon frequencies and density of states. (c) 2007 Elsevier B.V. All rights reserved.