Premium
Theoretical investigation of half‐metallicity in Co/Ni substituted AlN
Author(s) -
Arif Suneela,
Ahmad Iftikhar,
Amin Bin
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23062
Subject(s) - fermi level , condensed matter physics , magnetic moment , ferromagnetism , metal , half metal , degenerate energy levels , spin polarization , band gap , spin (aerodynamics) , spin states , materials science , chemistry , physics , spintronics , electron , quantum mechanics , metallurgy , thermodynamics
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 0.75 Co 0.25 N and Al 0.75 Ni 0.25 N 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