A first-principles study of ferromagnetism in Pd-doped ZnO

The electronic structures and magnetic properties of Pd-doped ZnO have been studied by the full-potential linear augmented plane wave (FLAPW) method using the generalized gradient approximation (GGA). We find that Pd-doped ZnO becomes 100% spin polarized when Pd substitutes for Zn in the 2×2×2 ZnO supercell. The supercell magnetic moment reaches 2.0μ_B. Long-range ferromagnetic (FM) coupling is obtained with all Pd dopant configurations, and a Curie temperature as high as 860 K is predicted for the ground-state configuration. The hybridized Pd(4d)-O(2p)-Zn(4d)-O(2p)-Pd(4d) chain formed through p-d-like coupling is responsible for the long-range room-temperature FM coupling. We discuss the effect of O vacancies or Zn vacancies on the magnetism as well.