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

摘要: Results of Co and Ni substituted AlN in the zinc blende phase are presented. For spin up states, hybridized N-2p Co/Ni-3d states form valance bands with a bandgap around Fermi level for both materials, while case down cross hence show metallic nature. It is found that, Al0.75Co0.25N Al0.75Ni0.25N ferromagnetic materials magnetic moments 4 μB 3 μB, respectively. The integer full polarization at make these compounds half-metallic semiconductors. Furthermore it also that interaction state splits 5-fold degenerate into t2g eg states. located higher energies than caused by tetrahedral symmetry compounds. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem,