On the basis of spin density functional theory (DFT), the structural, electronic, and magnetic properties of cadmium sulfide (CdS) doped and co-doped with transition metals (TMs) is scrutinized. The TM doped and co-doped systems convince the structural, electronic, and magnetic alterations of CdS semiconductor. The total magnetization of the studied systems is mostly contributed by transition atoms and slightly by S atoms. For mono-doped CdS, the hybridization between the localized d orbitals of TM and the p orbitals of S produces the magnetism. For co-doped CdS, the magnetism is generated from the double-exchange mechanism, the p-d and d-d hybridizations. The p-d hybridization is more prominent than the d-d hybridization. (Cd, Cu)S, (Cd, Cu, Mn)S, and (Cd, Cu, Fe)S exhibit the half-metallic character worthwhile for the spintronic applications. Finally, CdS doped with suitable impurities is an interesting dilute magnetic semiconductor and can be a potential contender for spintronic applications.

中文翻译：

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过渡金属（Mn、Fe、Cu）掺杂 CdS 和 Co 的电子和磁光学性质的理论研究：自旋密度泛函理论


基于自旋密度泛函理论（DFT），研究了掺杂和共掺杂过渡金属（TM）的硫化镉（CdS）的结构、电子和磁性。 TM 掺杂和共掺杂系统证实了 CdS 半导体的结构、电子和磁性变化。研究系统的总磁化强度主要由过渡原子贡献，少量由S原子贡献。对于单掺杂 CdS，TM 的局域 d 轨道与 S 的 p 轨道之间的杂化产生磁性。对于共掺杂 CdS，磁性是由双交换机制、pd 和 dd 杂化产生的。 pd杂交比dd杂交更显着。 (Cd, Cu)S、(Cd, Cu, Mn)S 和 (Cd, Cu, Fe)S 表现出适合自旋电子学应用的半金属特性。最后，掺杂适当杂质的 CdS 是一种有趣的稀磁半导体，可以成为自旋电子应用的潜在竞争者。