Abstract 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.

中文翻译：

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通过第一性原理计算研究Cr掺杂LiZnP的磁性能

摘要 通过第一性原理计算研究了Cr掺杂LiZnP体系的电子结构和磁性能。结果表明，Cr 浓度为 6.25 at.% 的 Cr 掺杂 LiZnP 结构有利于自旋极化基态，并且系统应该是磁性的。磁耦合结果表明系统存在于铁磁（FM）稳定状态，Cr-Cr对中的FM相互作用可归因于Cr↑-P↓-Cr↑的pd交换相互作用。VLi 作为 Li(Zn,Cr)P 主体中的供体，增加了载流子浓度，从而使 FM 状态更加稳定。VZn 对调频稳定性影响较小，VP 削弱了系统的调频稳定性。