Calculating energy loss spectra of NiO: Advantages of the modified Becke-Johnson potential

Abstract

The density of states and the energy loss near-edge structure of the oxygen $K$ edge in NiO are calculated using different models for the exchange-correlation functional. The results are compared to each other and to experimentally acquired energy loss spectra. It is found that only when using the modified Becke-Johnson potential are the calculated spectra in good agreement with the experimental data. This can be achieved at much less computational costs than with more sophisticated calculation methods but with as good results.