Abstract
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 [Formula: see text]–[Formula: see text] 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-[Formula: see text] and As-[Formula: see text]. As a result, the magnetic moment of V atom increased but the stability of FM coupling between V impurities was weakened.
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