Electronic structure of F,-center in MgO

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.