Multiple-scattering calculations of electron-energy-loss near-edge structures of existing and predicted phases in the ternary system B-C-N

The electron-energy-loss near-edge structures (ELNES) of the B $K,$ C $K,$ and N $K$ ionization edges of different phases in the boron-carbon-nitrogen (B-C-N) system are calculated using a multiple scattering (MS) approach. A comparison of calculated and experimental spectra for cubic diamond, graphite, cubic $(c$-BN) and hexagonal $(h$-BN) boron nitride is made to judge the reliability of the MS approach. The calculations are found to reproduce the main features of the experimental ELNES. However, in the quantitative comparison the peak positions deviate up to 3 eV. The multiple-scattering approach is applied to predict the ELNES of three hypothetical phases, namely, ${\mathrm{BC}}_2\mathrm{N},$ ${\mathrm{BC}}_3,$ and $\beta -{\mathrm{C}}_3{\mathrm{N}}_4,$ for which no accepted experimental reference spectra exist. Our results demonstrate the usefulness of MS calculations to predict the ELNES of novel phases as a tool for future experimental characterization.