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Theoretical Studies on the M′‐Centre in Alkali Halide Crystals
Author(s) -
Evarestov R. A.
Publication year - 1969
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.19690310147
Subject(s) - halide , alkali metal , polarizability , polarization (electrochemistry) , ion , formalism (music) , lattice (music) , chemistry , electronic structure , atomic physics , inorganic chemistry , materials science , physics , computational chemistry , organic chemistry , molecule , musical , art , acoustics , visual arts
The results of the theoretical study of the electronic states of the M′‐centre in alkali halides are reported. No empirical parameters are used in this calculation. – The electronic core polarization is taken into account (within the limits of model of the polarizable point ion lattice), and is found to be essential for the charged M′‐centre. The results of the calculation are in good agreement with the experimental data for KCl and KBr crystals and can be considered as a thoretical confirmation of the F 2 ′ ‐model of the M′‐centre.