Abstract
Phys. Rev. B 83, 165122 (2011) Although electron energy loss near edge structure analysis provides a tool
for experimentally probing unoccupied density of 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 (quasi-binary) nitrogen alloys by adopting
a core hole approach, a methodology that has been successful for binary nitride
compounds. It is demonstrated that using the spectra of binary compounds for
optimising the core hole charge ($0.35\,\mathrm{e}$ for cubic Ti$_{1-x}$Al$_x$N
and $0.45\,\mathrm{e}$ for wurtzite Al$_x$Ga$_{1-x}$N), 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.