Electronic and phonon properties of Sc-TM (TM = Ag, Cu, Pd, Rh, Ru) compounds


ARIKAN N., Ugur Ş.

COMPUTATIONAL MATERIALS SCIENCE, cilt.47, sa.3, ss.668-671, 2010 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 47 Konu: 3
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1016/j.commatsci.2009.10.006
  • Dergi Adı: COMPUTATIONAL MATERIALS SCIENCE
  • Sayfa Sayıları: ss.668-671

Özet

A theoretical study of structural, electronic and phonon properties of the Sc-TM (TM = Ag, Cu, Pd, Rh, Ru) in the B2 phase was presented using the density functional theory within the generalized gradient approximation (GGA). The ground state quantities such as lattice parameter, bulk modulus and first-order pressure derivative of the bulk modulus, were evaluated. The calculated structural and electronic properties were in good agreement with previous theoretical and experimental results. The calculated total density of states showed that they were all metallic. Phonon-dispersion curves were obtained using the first principles linear-response approach of the density functional perturbation theory (DFPT). (C) 2009 Elsevier B.V. All rights reserved.