关键字：MAGNETIC-PROPERTIES; AB-INITIO; LIZNAS; FE; CO; CR

摘要：First principle calculations were performed to study the effect of Mn-Mn separation and hole carrier on magnetic properties of Li(ZnMn)As. The hole carrier was introduced by co-doping with Cu or C at the site of Zn or As, respectively. The results showed that Mn atoms preferred short-range antiferromagnetic stability for their super-exchange interactions. The additional hole carrier induced the transition of ground states from antiferromagnetic to ferromagnetic, which was benefit from the hole carrier-mediated double exchange and p-d exchange mechanisms. The values of energy difference exhibited plateau behavior with the Mn-Mn separation, indicating that hole carrier promoted long-range ferromagnetic stability, and ferromagnetic ordering of the system was enhanced by the increase of the hole carrier concentration.

卷号：508

期号：

是否译文：否