Density functional study of half-metallic property on B2 disordered Co2FeSi

First principle calculations on the magnetic properties and spin polarization of the B2 disordered Co2FeSi full Heusler alloy have been carried out along with that of ordered L21 structure. The linear augmented plane wave method, within the LDA+U approximation, gives the magnetic moment value as predicted by Slater-Pauling rule. A small band gap in the minority band structure around the vicinity of the Fermi level results in half-metallicity or 100 % spin polarization in L21 ordered structure. The calculations also showed that the half-metallicity vanishes at moderate percentages of B2 disorders due to creation of new states around the Fermi level in the minority DOS but at low and high levels of disorder, the half-metallicity was retained. The variation in the magnetic moments of Co2FeSi with change in the % disorder was attributed to the changes in the local magnetic moments of Co, Fe, and Si atoms which vary with change in % disorder.