First principles electronic structure calculations of Co2CrBi Heusler system


Gokoglu G.

PHYSICA B-CONDENSED MATTER, cilt.405, ss.2162-2165, 2010 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 405 Konu: 9
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1016/j.physb.2010.01.126
  • Dergi Adı: PHYSICA B-CONDENSED MATTER
  • Sayfa Sayıları: ss.2162-2165

Özet

First principles calculation results of a new full Heusler system Co2CrBi in stoichiometric composition were presented. The calculations are based on the density functional theory (OFT) within the spin-polarized generalized gradient approximation (sigma-GGA) and plane wave pseudopotential method. The system shows nearly half-metallic behavior with very low electronic density of states of minority spins at Fermi level yielding high spin polarization ratio R=0.96. The total magnetic moment of the system was calculated as 5.05 mu(B). which is largely localized at chromium site with mu(Cr) = 3.35 mu(B). The electronic character of the compound is determined by the 3d electronic states of cobalt and chromium atoms. f-Electronic states of bismuth atom were also included in calculations although it has no distinct effect on electronic structure. The system can be labelled as a new half-metallic material for technological applications. (C) 2010 Elsevier B.V. All rights reserved.