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Magnetism and electronic structures for B-doped bulk and surface AlN: Ab initio calculations

The magnetism and electronic structures for B-doped bulk and surface AlN are investigated. Our calculations show that the 6.25% B-doped AlN is a half-metallic ferromagnet with a 0.851 eV half-metallic gap. Under an Al-rich condition, the formation energy is 3.83 eV, indicating that the B-doped AlN could be realized experimentally. Electronic structures show that a double-exchange mechanism plays an important role in forming the ferromagnetism. Nitrogen vacancy, emerging in B-doped AlN, would result in a total magnetic moment reduction and half-metallic ferromagnetism loss. For the B-doped surface , calculations show that boron dopants favor the surface layer, and ferromagnetic exchange coupling still exists among the boron dopants.