Abstract
Several aspects of the modelling of the energy loss near edge structure (ELNES) using the Wien2k code and the Telnes program are discussed in this paper. A case study with ground state, partial and full core-hole calculations of wurtzite AlN was performed and the results were compared with experimental transmission electron microscopy data. The best agreement with the experimental observations was obtained for the full core-hole case. Changes in the ELNES spectra for various core-hole charges are explained by investigating the site and symmetry projected density of states. Directionally resolved N K-edge ELNES of AlN are discussed and the magic angle β ≈ 2.5 mrad is identified which is in a good agreement with other theoretical predictions. Finally, preliminary results on a compositional study of Al x Ga 1− x N are explored.
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