Abstract
The electronic structures and magnetic properties of Pd-doped CdS have been studied by a first principles study. We find that the material becomes 100% spin-polarized when Pd substitutes for Cd atom in a 3×3×2 CdS supercell, and forms a diluted magnetic semiconductor (DMS). A long-range ferromagnetic (FM) coupling is obtained between two Pd dopants. We concluded that the hybridized Pd(4d)–S(3p)–Cd(4d)–S(3p)–Pd(4d) chain through p–d coupling is responsible for the long-range FM coupling.
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