Effect of Li interstitials on magnetic properties of V-doped LiZnAs

First-principle calculations were performed to study electronic structures and magnetic properties of V-doped LiZnAs, as well as the effect of Li interstitial. The results showed that the magnetism origin of V-doped LiZnAs could be explained by p-d hybridization and the ferromagnetic (FM) state of the system was the ground state. The introduction of Li interstitials increased the distance between V and As atoms, which impaired the hybridization of V-3d and As-4p. As a result, the magnetic moment of V atom increased but the stability of FM coupling between V impurities was weakened.