Bulk and surface electronic structures of MgO.

Schonberger U., Aryasetiawan F.

The bulk electronic structure of MgO is calculated from first principles including correlation effects within the GW approximation. The band gap, the position of the 2s O band, and the valence band width are in good agreement with experiment. From the quasiparticle band structure, optical transitions corresponding to the main optical absorption peaks are identified. The energy-loss spectrum is also calculated and compared with experiment. The surface electronic structure of Mg0(100) is calculated self-consistently within the local-density approximation. It is found that states observed in a recent photoemission experiment outside the bulk allowed states are close to surface states.

Physical Review B, 52 8788-93, 1995.

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