| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 10644537 | Computational Materials Science | 2008 | 6 Pages |
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 comparison of spectra calculated by an older Telnes.1 version and a recently released Telnes.2 program was carried out and some differences in the N K-edge ELNES were found. Subsequently, 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. A good agreement with the experimental observations was obtained for the full core-hole case with a 2Ã2Ã1 supercell. Preliminary results on a compositional study of AlxGa1-xN are discussed.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
D. Holec, P.M.F.J. Costa, P.D. Cherns, C.J. Humphreys,