Characterization of Fluorine-doped Magnesium oxide: A Computer Simulation Study
Department of Physics
A computer simulation study is performed to characterize F--doped MgO. The impurity potentials, namely F--Mg2+ and F--O2- are derived using ICECAP and are then used to study F- diffusion in MgO. The activation energy by vacancy mechanism comes out to be 1.53 eV. The excitonic state associated with the F- ion is also studied. Furthermore, the excess electron associated with the F- ion is predicted to be unbound in the lattice.
Journal of Physics and Chemistry of Solids
Barry kunz, A.
Characterization of Fluorine-doped Magnesium oxide: A Computer Simulation Study.
Journal of Physics and Chemistry of Solids,
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