The electronic structure of magnesium oxide is investigated, using both molecular-cluster and energy-band representations within the Hartree-Fock-Slater scheme. Predictions of the simple one-electron model are correlated with x-ray data; some previous controversies are resolved and additional features explained. The results also suggest that the prominent optical-absorption peak at 10.8 eV may be due to an intraband exciton previously identified in alkali-halide and rare-gas crystal spectra.
ASJC Scopus subject areas
- Condensed Matter Physics