Structural, electronic and elastic properties of YCu from first principles

UĞUR G., Civi M., Ugur Ş., Soyalp F., Ellialtioglu R.

JOURNAL OF RARE EARTHS, cilt.27, sa.4, ss.661-663, 2009 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 27 Sayı: 4
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1016/s1002-0721(08)60310-5
  • Dergi Adı: JOURNAL OF RARE EARTHS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.661-663
  • Gazi Üniversitesi Adresli: Evet

Özet

The structural, electronic and elastic properties of YCu compound in the B2 (CsCl) phase were investigated using the density functional theory (DFT) within the generalized gradient approximation (GGA). The electronic density of states (DOS) obtained in this way accorded well with the results of a recent study utilizing the full-potential linearized augmented plane wave (FLAPW) method. We also found that the density of d-states at the Fermi energy was low. The calculated equilibrium properties such as lattice constant, bulk modulus and its first derivative, and the elastic constants were in good agreement with experimental and theoretical results.