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Theoretical Calculation of the Absorption Energy of the F‐Centre in Alkali Halides
Author(s) -
Dochy F.
Publication year - 1979
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220930138
Subject(s) - pseudopotential , halide , alkali metal , lattice (music) , ion , lattice energy , chemistry , absorption (acoustics) , atomic physics , physics , inorganic chemistry , optics , crystallography , organic chemistry , acoustics , crystal structure
The absorption energy of the F‐centre in all 20 alkali halides are calculated in a pseudopotential theory developed by Bartram, Stoneham, and Gash, using a point‐ion lattice with an ion‐size correction. Polariztion and lattice distortion effects are included. Different anlaytical forms for the trial pseudo‐wave functions are investigated. It is found that the empirical reduction factor, introduced by Bartram, Stoneham, and Gash depends strongly on the type of wave function used.