The nitrogen vacancy in aluminium nitride

Document Type


Publication Date



We have carried out a computational study for the nitrogen vacancy in charge states +3, +2 and +1 in AlN in the metastable zinc-blende phase. The vacancy and its four nearest-neighbour Al ions are treated as a molecular cluster, embedded in an infinite classical shell-model crystal. The following ground state properties, all of which are determinable from experiment, have been calculated: total spin, nearest-neighbour displacement, electron spin density at nearest-neighbour nuclei and breathing-mode force constant. The issue of disproportionation among the three charge states is also addressed. Most importantly, the optical excitation energies are evaluated. © 2006 IOP Publishing Ltd.

Publication Title

Journal of Physics Condensed Matter