Abstract
For the calculation of impurity centre electronic wave functions in semiconducting crystals Stumpf [1] proposed a transparent method which is used and adapted for numerical purposes in the present paper. Substituting Pekar’s continuum theoretical description [2] by an atomistic one both polarization and displacement dipoles of the lattice ions are eliminated from the expression for the energy of a crystal containing one F-centre. The wave function of the F-electron is evaluated by a variational principle. Numerical calculations are given for the alkali halides LiF, NaCl, NaBr, KCl, KBr, and KI. Method and results are compared with literature.
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