Abstract
Surface electronic structures of metal oxides such as MgO, TiO2, SrTiO3, ReO3 and transition-metal monoxides are discussed based on the first-principles DV-Xα cluster and slab methods. Particular attention is paid to the origin and properties of intrinsic and extrinsic surface states. A close correlation between the surface structure and electronic states is confirmed. Some exotic properties of polar oxide surfaces, for example the formation of a two-dimensional metallic band, are predicted.
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Paper from Conference on Quantum Theory and Experiment, July 1986
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Tsukada, M., Shima, N. Theory of electronic structures of chemisorption on oxide surfaces. Phys Chem Minerals 15, 35–40 (1987). https://doi.org/10.1007/BF00307606
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DOI: https://doi.org/10.1007/BF00307606