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

Abstract

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 Cd0.9375Cu0.0625S and Cd0.9375Sc0.0625S compounds are magnetic degenerate semiconductors and the Cd0.9375Mn0.0625S compound is p-type magnetic semiconductor, while the Cd0.9375Cr0.0625S and Cd0.9375V0.0625S 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 Δx(pd) and the exchange constants N0α and N0β. The calculated values suggest that the Cd0.9375Cr0.0625S and Cd0.9375VV0.0625S compounds may be useful for the development of spintronic devices.