A theoretical study of ELNES spectra of AlxGa1-xN using Wien2k and Telnes programs

• Published in: Computational materials science Vol. 44; no. 1; pp. 91 - 96
• Main Authors: Holec, D., Costa, P.M.F.J., Cherns, P.D., Humphreys, C.J.
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Amsterdam Elsevier B.V 01.11.2008; Elsevier Science
• Subjects: AlGaN; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron and ion emission by liquids and solids; impact phenomena; Electron energy loss spectra; ELNES; Exact sciences and technology; Impact phenomena (including electron spectra and sputtering); Physics; Simulation; Telnes; Wien2k; Simulation; ELNES; Wien2k; Telnes; 31.15.Ar; 36.20.Kd; 79.20.Uv; AlGaN; Ground states; Core levels; Electron energy loss spectra; Transmission electron microscopy; Computer program; Aluminium Gallium Nitrides Mixed; Chemical composition; Modelling
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2008.01.029

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 2×2×1 supercell. Preliminary results on a compositional study of AlxGa1-xN are discussed.