Ab initio study of V doping effects on electronic structure and magnetic properties in Co2Fe1 xV xAl
Abstract We have investigated the electronic and magnetic properties of the doped Heusler alloys Co2Fe1 xV xAl x 0 0.25, 0.5, 0.75, 1) using first principles density functional theory within the generalized gradient approximation (GGA) scheme. The calculated results reveal that with increasing V content the lattice parameter slightly increases. The magnetic moment of the Fe sites increases while the magnetic moment of the Co sites decreases with V doping; the total spin moment of these compounds linearly decreases. We also have performed the electronic structure calculations for Co2Fe1 xV xAl with positional disorder of Co Fe(V) type and Al Fe(V) type. It is found that formation of Al Fe(V) type disorder is more favorable than that of Co Fe(V) type disorder in Co2Fe1 xV xAl alloys. Furthermore, we found that the spin polarization increases with V doping in Co2Fe1 xV xAl with ordered L 2 1 and disordered B2 structures. Detailed calculations show that the stability of the L 2 1 structure will be enhanced with increasing V content. The results are compatible with experiments.