Based on the full-potential linearized augmented plane wave (FP-LAPW) method, we have investigated the electronic, structural, magnetic and optical properties of Cd_0.9375TM_0.0625S (TM = Mn, Fe, Co and Ni) compounds in the zinc-blende (ZB) ferromagnetic phase. The magnetic and electronic properties are treated using the PBE-GGA and TB-mBJ approximations. CdS is well known as a non-magnetic semiconductor. When CdS is doped with a transition metal (TM), Cd_0.9375TM_0.0625S (TM = Mn, Fe, Co) changes to half-semiconductors (HSC) and Cd_0.9375Ni_0.0625S to a half-metal (HM). It is found that the 3d-t2g states of the transition metal are responsible for generating spin polarization and magnetic moment in these compounds. All the considered compounds are ferromagnetic and the calculated total magnetic moment increases from 2 to 5 µB moving from Ni to Mn. The optical properties exhibited new peaks in the visible and ultraviolet regions due to the effect of free-carrier absorption related to the magnetic impurities. Our results show very good agreement to previous theoretical and experimental data. The results presented herein imply that TM-doped CdS has potential for applications in spintronic and optoelectronic device sectors in a wide energy range of the light spectrum from visible to ultraviolet.

基于全电位线性化增强平面波（FP-LAPW）方法，我们研究了锌中Cd _0.9375 TM _0.0625 S（TM = Mn，Fe，Co和Ni）化合物的电子，结构，磁性和光学性质-混合（ZB）铁磁相。磁性和电子性能使用PBE-GGA和TB-mBJ近似值进行处理。CdS是众所周知的非磁性半导体。当CdS掺有过渡金属（TM）时，Cd _0.9375 TM _0.0625 S（TM = Mn，Fe，Co）变为半半导体（HSC），Cd _0.9375 Ni _0.0625S为半金属（HM）。发现过渡金属的3d-t2g态负责在这些化合物中产生自旋极化和磁矩。所有考虑的化合物都是铁磁性的，计算出的总磁矩从2增大到5 µB，从Ni变为Mn。由于与磁性杂质有关的自由载流子吸收的影响，光学性质在可见光和紫外光区显示出新的峰。我们的结果与以前的理论和实验数据非常吻合。本文呈现的结果暗示，TM掺杂的CdS在自可见光到紫外光的宽光谱能量范围内具有自旋电子和光电子器件领域的应用潜力。