Abstract:
The embedded-cluster numerical variational method has been developed to calculate the electronic structure of perfect MgO, F and F+-centers in MgO. The energy band, bulk density of states has been calculated by cluster Mg14O13, Mg14O12F+ and Mg14O12F. The calculated absorption energy for F+ and F centers is in good agreement with experimental data. In our calculated defect energy levels, that the first excited state of F+-center is at CB-3.46 eV, indicates the necessity of a large photoelectron yielding energy. We also calculate the radius of color center electron, and plot the map of charge-density distribution of valence electrons in which the structure of the color center is shown directly.
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Received 22 May 1998
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Jun, C., Lin, L., Lu, T. et al. Electronic structure of F,-center in MgO. Eur. Phys. J. B 9, 593–598 (1999). https://doi.org/10.1007/s100510050802
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DOI: https://doi.org/10.1007/s100510050802