Theoretical investigation of half‐metallicity in Co/Ni substituted AlN

Results of Co and Ni substituted AlN in the zinc blende phase are presented. For spin up states, the hybridized N‐2p and Co/Ni‐3d states form the valance bands with a bandgap around the Fermi level for both materials, while in the case of the spin down states, the hybridized states cross the Fermi level and hence show metallic nature. It is found that, Al_0.75Co_0.25N and Al_0.75Ni_0.25N are ferromagnetic materials with magnetic moments of 4 μ_B and 3 μ_B, respectively. The integer magnetic moments and the full spin polarization at the Fermi level make these compounds half‐metallic semiconductors. Furthermore it is also found that the interaction with the N‐2p state splits the 5‐fold degenerate Co/Ni‐3d states into t_2g and e_g states. The t_2g states are located at higher energies than the e_g states caused by the tetrahedral symmetry of these compounds. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011