Premium
Robust half‐metallicity of AlCoN and AlNiN
Author(s) -
Arif S.,
Ahmad Iftikhar,
Amin B.,
Maqbool M.
Publication year - 2012
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.23264
Subject(s) - lattice constant , lattice (music) , metal , magnetic moment , chemistry , condensed matter physics , metallicity , materials science , crystallography , physics , metallurgy , quantum mechanics , galaxy , diffraction , acoustics
Theoretical investigations of Al 1‐x Co x N and Al 1‐x Ni x N ( x = 0.25 ) in the zinc blende phase are presented. The robustness of half metallicity of these compounds with correlation to their lattice compressions is discussed. The results show that both compounds retain their half‐metallic nature (conductor for spin up state and semiconductor for spin down state) with their lattice compressions up to certain critical lattice constants. Abrupt changes in the electronic and magnetic properties are observed at these robust transition lattice constants (RTLCs). These compounds lose their integer magnetic moments of 4μ β for Al 1‐x Co x N and 3 μ β for Al 1‐x Ni x N at RTLCs. The calculated RTLC for Al 0.75 Co 0.25 N is 4.4 Å and for Al 0.75 Ni 0.25 N is 4.2 Å. The possible compression in the lattice constants from their relaxed states while maintaining their half‐metallic nature is up to 4% for both compounds. © 2012 Wiley Periodicals, Inc.