期刊
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
卷 78, 期 2, 页码 213-221出版社
SPRINGER
DOI: 10.1007/s00339-003-2305-3
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We report ab initio calculations of the quasiparticle band structure and the optical excitation spectrum of bulk MgO, the MgO(001) surface, and CO molecules adsorbed on MgO(001). Many-body exchange and correlation effects are included within the GW approximation of the electron self-energy operator and the corresponding electron-hole interaction. The excited electron-hole states are obtained from the Bethe-Salpeter equation. At the clean MgO(001) surface exciton states are found with binding energies that are significantly stronger than in the bulk. The exciton spectrum of the adsorbate system CO : MgO is dominated by charge-transfer excitons, which couple strongly to the molecular excitations of CO.
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