A theoretical study of ELNES spectra of Alx Ga1 - x N using Wien2k and Telnes programs

D. Holec*, Pedro Da Costa, P. D. Cherns, C. J. Humphreys

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

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 2 × 2 × 1 supercell. Preliminary results on a compositional study of Alx Ga1 - x N are discussed.

Original languageEnglish (US)
Pages (from-to)91-96
Number of pages6
JournalComputational Materials Science
Volume44
Issue number1
DOIs
StatePublished - Nov 1 2008

Keywords

  • AlGaN
  • ELNES
  • Simulation
  • Telnes
  • Wien2k

ASJC Scopus subject areas

  • Materials Science(all)
  • Chemistry(all)
  • Computer Science(all)
  • Physics and Astronomy(all)
  • Computational Mathematics
  • Mechanics of Materials

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