The effect of defects on the electronic and magnetic properties of the Co2VSn full Heusler alloy: Ab-initio calculations

Density Functional Theory (DFT) calculations are performed using full potential linearized augmented plane wave (FP-LAPW) method to investigate the effect of defects on the electronic and magnetic properties of Co2VSn full Heusler alloy. The formation energies are calculated for antisite, swap and vacancy defects. The Vsn antisite, V, Co and Sn vacancies have relatively low formation energies with high probability to occur. The half metallicity is maintained in all structures with band gaps smaller than that of the perfect alloy except for CoSn, SnCo antisite and Co–Sn swap, which exhibit a metallic behavior.

► Electronic and magnetic structures of perfect and defected Co2VSn alloy are studied using DFT. ► Perfect structure is totally spin polarized at the Fermi level with a band gap of 0.56 eV. ► The band gaps are affected by the presence of defects. ► Most of the defected structures have retained the half metallicity.