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• W2020003642 abstract "Theoretical calculations for the Fs centre (electron trapped at a surface anion vacancy) on the (001) surface of ionic crystals of the NaCl structure are presented. The one electron Schrödinger equation is solved numerically for the ground state and crystal field split excited state for various crystal potentials. The differences between the point ion potential and model potentials incorporating core repulsion are investigated, and surface relaxation, rumpling and electronic polarisation are also considered. Hyperfine constants for the ground state of MgO are in reasonable accord with experiment, but calculated transition energies do not seem to correspond to those observed in reflectance measurements, in accordance with Hartree-Fock cluster calculations on the same system." @default.
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• W2020003642 date "1978-05-01" @default.
• W2020003642 modified "2023-10-16" @default.
• W2020003642 title "Electronic structure of the surface F centre in ionic crystals" @default.
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• W2020003642 doi "https://doi.org/10.1016/0039-6028(78)90275-3" @default.
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