Abstract 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 superexchange 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.

中文翻译：

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空穴载流子诱导的 Li(ZnMn)As 长程铁磁有序化

摘要 通过第一性原理计算研究了Mn-Mn分离和空穴载流子对Li(ZnMn)As磁性能的影响。通过分别在 Zn 或 As 位点与 Cu 或 C 共掺杂来引入空穴载流子。结果表明，Mn 原子的超交换相互作用更喜欢短程反铁磁稳定性。额外的空穴载流子诱导了基态从反铁磁性到铁磁性的转变，这得益于空穴载流子介导的双交换和 pd 交换机制。能量差值随着Mn-Mn分离表现出平台行为，表明空穴载流子促进了长程铁磁稳定性，并且随着空穴载流子浓度的增加，系统的铁磁有序性增强。