High-spin states of cation vacancies in GaP, GaN, AlN, BN, ZnO, and BeO: A first-principles study

High-spin states of cation vacancies in GaP, GaN, AlN, BN, ZnO, and BeO were analyzed by first-principles calculations. The spin-polarized vacancy-induced level is located in the band gap in GaP, ZnO, and BeO. In the nitrides, the stronger exchange coupling forces the vacancy states to be resonant with valence bands, forbids formation of positively charged vacancies in GaN and BN, and allows Al vacancy in p-AlN to assume the highest possible S = 2 spin state. The shape of the spin density, isotropic in the zinc-blende structure, has a pronounced directional character in the wurtzite structure. Stability of spin polarization of the vacancy states is determined by spin-polarization energies of anions as well as by interatomic distances between the vacancy neighbors and, thus, is given by both the lattice constant of the host and the atomic relaxations around the vacancy. Implications for the experiment are discussed.