ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF HEXAGONAL AND CUBIC FORMS OF ALUMINUM NITRIDE DOPED WITH sp IMPURITIES (B, C, O)
V. V. Bannikov1, A. A. Elagin2, M. V. Baranov2, A. R. Beketov2
1Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, Ekaterinburg, Russia
2Ural Federal University, Ekaterinburg, Russia
Keywords: нитрид алюминия, электронная плотность, химическая связь, ab initio моделирование, aluminum nitride, density of states, chemical bond, ab initio simulation
Abstract
A comparative study of the band structure and magnetic properties of the hexagonal and cubic modifications of aluminum nitride doped with boron, carbon, and oxygen in the nitrogen sublattice has been performed using the ab initio FLAPW-GGA method. Preliminary conclusions on the comparative chemical activity of these phases are drawn from estimates for the energies of substitution of nitrogen atoms by dopants. It has been shown that the doping with boron and nitrogen leads to transition of hexagonal AlN into a magnetic state with high spin polarization of near-Fermi electrons, but for cubic AlN, this effect is absent.
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