Towards predictive modeling of near-edge structures in electron energy-loss spectra of AlN-based ternary alloys

D. Holec*, R. Rachbauer, D. Kiener, P. D. Cherns, Pedro Da Costa, C. McAleese, P. H. Mayrhofer, C. J. Humphreys

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

32 Scopus citations

Abstract

Although the analysis of electron energy loss near-edge structure provides a tool for experimentally probing the density of unoccupied states, a detailed comparison with simulations is necessary in order to understand the origin of individual peaks. This paper presents a density functional theory based technique for predicting the N K edge for ternary (quasibinary) nitrogen alloys by adopting a core hole approach, a methodology that has been successful for binary nitride compounds. It is demonstrated that by using the spectra of binary compounds for optimizing the core hole charge (0.35?e for cubic Ti 1-xAlxN and 0.45?e for wurtzite AlxGa 1-xN), the predicted spectra evolutions of the ternary alloys agree well with the experiments. The spectral features are subsequently discussed in terms of the electronic structure and bonding of the alloys.

Original languageEnglish (US)
Article number165122
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume83
Issue number16
DOIs
StatePublished - Apr 20 2011

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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