Electronic structure of F,-center in MgO |
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| Authors: | C Jun L Lin T Lu L Yong |
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| Institution: | (1) Institute of Nuclear Science and Technology, Radiation Physics and Radiation Technology Laboratory, Sichuan University, Chengdu 610064, P.R. China, CN |
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| 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.
Received 22 May 1998 |
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| Keywords: | PACS 71 20 -b Electron density of states and band structure of crystalline solids - 71 55 -i Impurity and defect levels - 78 40 -q Absorption and reflection spectra: visible and ultraviolet |
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