Trends in the band structures of the group-I and -II oxides

Publication Type:
Journal Article
Journal of Chemical Physics, 2004, 120 (22), pp. 10799 - 10806
Issue Date:
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The band structures for the six lightest group-I and -II oxides were measured and calculated. These band structures were measured by using electron momentum spectroscopy, a technique that maps the ground-state occupied orbitals resolved both in energy and momentum. These measurement were compared with first-principles calculations carried out within the linear combination of atomic orbitals approximation using Hartee-Fock (HF) and density functional (DFT) method. It was shown that the calculated O 2p bandwidths and O 2p-2s band gaps generally scale linearly with the inverse of the oxygen-oxygen separation squared, but consistently showed an anomaly at Li2O.
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