Evolution of ferromagnetic stability with the occupation of p-d hybrid orbitals in Li(ZnV)As system

First-principles calculations were performed to study the electronic structure and magnetic properties of Li(ZnV)As, as well as the effect of Li vacancy defects. The results showed that the ground state of Li(ZnV)As system was short-range ferromagnetic stable. The Li vacancy defects provided hole carriers but weakened the stability of the system. With the increase of Li vacancy concentration, the amount of electrons occupied in V-3d orbitals decreased gradually. As a result, the atomic magnetic moment of V reduced, and the ferromagnetic stability of Li(ZnV)As system was impaired. Electron occupation in p-d hybrid orbitals had a remarkable impact on magnetic properties of Li(ZnV)As.