First Principle Investigation on the Magnetism of Zinc Blende Structures of 3d (Cr, V, Mn, Cu, Sc)-Doped CdS

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.