Journal of the American Ceramic Society, Vol.85, No.1, 11-15, 2002
Calculation of XANES/ELNES spectra of all edges in Si3N4 and Si2N2O
Using a recently developed first-principles supercell method that includes the electron and core-hole interaction, the XANES/ELNES spectra of Si-L-2,L-3, Si-K, and N-K edges in alpha-Si3N4, beta-Si3N4, spinel c-Si3N4, and Si2N2O were calculated and compared. The difference in total energies between the Initial ground state and the final core-hole state provides the transition energy. The calculated spectra are found to be in good agreement with the experimental measurements on beta-Si3N4 and c-Si3N4. The differences in the XANES/ELNES spectra for the same element in different crystals are explained in terms of differences in local bonding. The use of orbital-decomposed local density of states to explain the measured spectra is shown to be inadequate. These results reaffirm the importance of including the core-hole effect in any XANES/ELNES spectral calculation.