Title

Characterization of fluorine-doped magnesium oxide: A computer simulation study

Document Type

Article

Publication Date

1-1-1990

Abstract

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. © 1990.

Publication Title

Journal of Physics and Chemistry of Solids

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