The valence band structures of BeO, MgO, and CaO

We have performed direct measurements of the valence band structures of the light alkaline earth oxides BeO, MgO, and CaO using electron momentum spectroscopy (EMS). From these measurements, we have determined the band dispersions, valence bandwidths, and O(2s)-O(2p) intervalence bandgaps at the Gamma point. For comparison we have also performed Hartree-Fock (HF) and density-functional (DFT) calculations in the linear combination of atomic orbitals (LCAO) approximation. Intervalence bandgaps compare reasonably well with the DFT calculations and previous experimental and theoretical studies. Our measured bandwidths, however, are significantly smaller. In particular, we find that contrary to conventional wisdom, the local density approximation of DFT overestimates the valence bandwidths of these ionic solids. (C) 2000 American Institute of Physics. [S0021-9606(00)70642-8].