Investigations on magnetic properties of Cr-doped LiZnP by first principle calculations

The electronic structures and magnetic properties for Cr doped LiZnP system are studied by first principles calculations. The results indicate that Cr doped LiZnP structures with Cr concentration 6.25 at.% favors spin polarized ground states and the system should be magnetic. The magnetic coupling results show that the system exists in the ferromagnetic (FM) stable state and the FM interactions in the Cr-Cr pair can be attributed to the p-d exchange interactions as Cr↑-P↓-Cr↑. VLi act as donor in Li(Zn,Cr)P host, which increasing the carrier concentration and thus lead to the FM state more stable. VZn has less influence on FM stability, and VP weakens FM stability of the system.