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Pd-doped AlN: A dilute magnetic semiconductor from first-principles study

Daoyong Li, Weiran Cao, Li Chen

Electronic band structure and ferromagnetic properties of Pd-doped AlN were reseached wth the density functional theory (DFT). The Pd dopants and its nearest neighboring four N atoms have a spin polarized state with a net magnetic moment of 1.62ìB. The results also show that the PddopedAlN presents a halfmetallic behavior and the Pd-dopedAlN favors ferromagnetic ground state which can be explained by p-d hybridization mechanism. These results suggest that the Pd-doped AlN is a promising dilute magnetic semiconductor and can be used in the field of spintronics widely.