Electronic and phonon structures of AuGa2 and AuIn2


UĞUR G. , Soyalp F.

JOURNAL OF PHYSICS-CONDENSED MATTER, cilt.18, sa.29, ss.6777-6784, 2006 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 18 Konu: 29
  • Basım Tarihi: 2006
  • Doi Numarası: 10.1088/0953-8984/18/29/017
  • Dergi Adı: JOURNAL OF PHYSICS-CONDENSED MATTER
  • Sayfa Sayıları: ss.6777-6784

Özet

We have studied structural, electronic and dynamical properties of AuGa2 and AuIn2 by employing the plane-wave pseudopotential method within the density functional theory. The structural results are in good agreement with previous experimental and other theoretical results. The calculated electronic band structures for both materials have been compared with the angle-resolved photoemission spectroscopy experiment data along the [100] symmetry direction. Phonon dispersion curves and density of states were calculated by employing a density-functional perturbation theory. The calculated zone-centre optical phonon modes for these materials are in good agreement with experimental data.