Ab-initio calculations of the electronic and magnetic structures of Co2Cr1-xMnxAl alloys

Density functional theory based on full-potential linearized augmented plane-wave method is used to investigate the structural, electronic, and magnetic properties of Co2Cr1-xMnxAl (x=0, 0.25, 0.5, 0.75, 1) alloys. The parent full Heusler alloy (Co2CrAl) exhibits the least total magnetic moment of 3 mu B/f.u. For the alloyed structures, this value is found to increase as a function of Mn concentration. The magnitudes of Co2Cr1-xMnxAl total magnetic moment show a trend consistent with the Slater-Pauling behavior. Co2CrAl full Heusler alloy reveals a half-metallic behavior with an indirect band gap along the Gamma-X symmetry line. For the non-stoichiometric structures, the energy levels of the valence band shift to higher energies until they cross the Fermi level for x=0.75 and 1. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4768906]