Physics – Condensed Matter – Materials Science
Scientific paper
2012-01-13
Phys. Rev. B 83, 165122 (2011)
Physics
Condensed Matter
Materials Science
11 pages, 9 figures, 1 table
Scientific paper
10.1103/PhysRevB.83.165122
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.
Cherns Peter D.
Costa Pedro M. F. J.
Holec David
Humphreys Colin J.
Kiener Daniel
No associations
LandOfFree
Towards predictive modelling of near-edge structures in electron energy loss spectra of AlN based ternary alloys does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Towards predictive modelling of near-edge structures in electron energy loss spectra of AlN based ternary alloys, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Towards predictive modelling of near-edge structures in electron energy loss spectra of AlN based ternary alloys will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-471719