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A wide-gap semiconductor of Yttria (Y 2 O 3 ) doped with nonmetal elements (B, C, and N) are investigated by using the first-principles method. We mainly discuss the exchange coupling between two dopants and find that the exchange coupling in current cases are sensitive to the B-B, C-C, and N-N distance. Unitary ferromagnetic (FM) and antiferromagnetic (AFM) states have been observed in the two-B-doped and two-N-doped Y 2 O 3  structures, respectively. Surprisingly, as the C-C distance increases, a transformation between FM and AFM has been found, which shows an RKKY-like interaction due to the p-d hybridization between the C dopant and intrinsic Y atoms.

Ruderman–Kittel–Kasuya–Yosida–like Ferromagnetism in Nonmetal Doped Y 2 O 3