https://doi.org/10.1007/s100510050802
Electronic structure of F, F+-center in MgO
Institute of Nuclear Science and Technology,
Radiation Physics and Radiation Technology Laboratory,
Sichuan University, Chengdu 610064, P.R. China
Corresponding author: a nic7603@pridns.scuu.edu.cn
Received:
22
May
1998
Published online: 15 June 1999
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.
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
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 1999
