Our aim in this paper is to study the influence of doping with transition metals (TM) on the physical properties of CdS. Thus, the structure stability, half-metallic ferromagnetic, and electronic properties of Cr-, V-, Mn-, Cu-, and Sc-doped CdS, at x = 0.0625 concentration have been investigated using first principle calculations based on the density functional theory (DFT). The all-electron full-potential linear Muffin-Tin orbital (FP-LMTO) method and the generalized gradient approximation (GGA) have been employed. The electronic properties indicate that the Cd_0.9375Cu_0.0625S and Cd_0.9375Sc_0.0625S compounds are magnetic degenerate semiconductors and the Cd_0.9375Mn_0.0625S compound is p-type magnetic semiconductor, while the Cd_0.9375Cr_0.0625S and Cd_0.9375V_0.0625S compounds are half-metallic ferromagnets. We have also found that the TM-3d states are responsible for the spin-polarization and the induction of magnetic moments in these compounds. Additionally, to explain the origin of half-metallic ferromagnetism, we have calculated the exchange splitting energy Δ_x(pd) and the exchange constants N₀α and N₀β. The calculated values suggest that the Cd_0.9375Cr_0.0625S and Cd_0.9375VV_0.0625S compounds may be useful for the development of spintronic devices.

中文翻译：

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掺杂3d（Cr，V，Mn，Cu，Sc）的CdS锌共混物结构的磁性的第一性原理研究

本文的目的是研究掺杂过渡金属（TM）对CdS物理性能的影响。因此， 使用基于密度泛函的第一性原理计算，研究了浓度为x = 0.0625时，Cr，V，Mn，Cu和Sc掺杂的CdS的结构稳定性，半金属铁磁和电子性能。理论（DFT）。已经采用了全电子全势线性Muffin-Tin轨道（FP-LMTO）方法和广义梯度近似（GGA）。电子性质表明Cd _0.9375 Cu _0.0625 S和Cd _0.9375 Sc _0.0625 S化合物是磁性简并半导体和Cd _0.9375 Mn_0.0625 S化合物是p型磁性半导体，而Cd _0.9375 Cr _0.0625 S和Cd _0.9375 V _0.0625 S化合物是半金属铁磁体。我们还发现，TM-3d态负责这些化合物的自旋极化和磁矩的感应。此外，为了解释半金属铁磁性的来源，我们已计算出的交换分裂能量Δ _X（PD）和交换常数n ₀ α和N ₀ β。计算值表明Cd _0.9375 Cr _0.0625 S和Cd _0.9375V V _0.0625S化合物可用于自旋电子器件的开发。