First principles electronic structure calculations of Co2CrBi Heusler system

Abstract

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 (DFT) within the spin-polarized generalized gradient approximation (σ-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 5.05μB, which is largely localized at chromium site with μCr=3.35μB. 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.