Ferromagnetic coupling mechanism and vacancy defect regulation strategy of V-doped LiMgAs

First-principles calculations were conducted to investigate the electronic structure and magnetic coupling mechanism of V-doped LiMgAs. The regulation strategy of Li vacancy defects on magnetism was also adopted. The results showed that all the designed defective configurations exhibited thermodynamic stability evaluated from the formation energy. The V nearest neighbor doping configuration occupied the lowest formation energy of −9.26eV and performed the strongest stability. V dopant had advantages in magnetic introduction and the maximum atomic magnetic moment in this study was 6.40 μB/V. The ground state of the magnetic coupling was determined by the energy difference of the doping configurations for magnetic ions antiferromagnetic and ferromagnetic arrangements. The magnetic dopants existed in Li(MgV)As system by ferromagnetic coupling and the ferromagnetic stability weakened with the increase of the V atom separation. The incorporation of Li vacancy defect promoted the enhancement of ferromagnetism. The optimal design configuration was V atoms nearest neighbor doping with one Li vacancy defect with the energy difference of 0.27eV, which performed the strongest ferromagnetic stability. The removal of Li ion introduced the additional itinerant hole carrier and elevated the non-localized characteristics of the carriers in p-d hybrid orbitals, which facilitated the electron exchange between magnetic ions. In this paper, a novel type of dilute magnetic semiconductor with controllable carriers was designed and the mechanism of ferromagnetic coupling was revealed, which provided a theoretical reference for the subsequent studies.