Wang ManFu, Tang WeiJia, Zhang JinGang, Wang SiFan, Xu JingSheng, Wang HaoXu, Pang GuiBing, Zhang ZhiHua, Lan Zhong
School of Mechanical Engineering and Automation, Dalian Polytechnic University, Dalian, 116034, P. R. China.
School of Materials Science and Engineering, Dalian Jiaotong University, Dalian, 116028, P. R. China.
Phys Chem Chem Phys. 2023 Sep 13;25(35):23746-23752. doi: 10.1039/d3cp01511d.
The electronic structure and magnetic properties of Li(ZnMn)As with antisite defects have been investigated by using first-principles calculations within the Perdew-Burke-Ernzerhof generalized gradient approximation. The cation antisite defect induced by Zn substitution for As was considered. Mn-3d, As-4p, Zn-4s, and Zn-4p were involved in the formation of d-sp hybrid orbitals, which enhanced the non-localized properties of Mn-3d electrons and provided a channel of Mn(↑)-As(↓)-Zn(↓)-Mn(↑) for indirect exchange of electrons between the magnetic ions. The antisite defect of Zn-substituted As belonged to the acceptor doping, rendering the compound p-type characteristics. The existence of the extra free hole carriers regulated the magnetic ordering transition. The ferromagnetic coupling between the Mn magnetic dopants was more favorable in the system with an antisite defect. 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.
采用广义梯度近似下的Perdew-Burke-Ernzerhof第一性原理计算方法，研究了具有反位缺陷的Li(ZnMn)As的电子结构和磁性。考虑了由Zn替代As引起的阳离子反位缺陷。Mn-3d、As-4p、Zn-4s和Zn-4p参与了d-sp杂化轨道的形成，增强了Mn-3d电子的非定域性，并为磁性离子之间的间接电子交换提供了Mn(↑)-As(↓)-Zn(↓)-Mn(↑)通道。Zn替代As的反位缺陷属于受主掺杂，使化合物具有p型特性。额外自由空穴载流子的存在调节了磁有序转变。在具有反位缺陷的体系中，Mn磁性掺杂剂之间的铁磁耦合更为有利。本文设计了一种新型的载流子可控的稀磁半导体，并揭示了铁磁耦合机制，为后续研究提供了理论参考。
