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Theoretical Studies of the Configuration and Association Energies of Point Defect Aggregates in Alkali Halide Crystals
Author(s) -
Berg G.,
Fröhlich F.,
Pippel A.
Publication year - 1986
Publication title -
annalen der physik
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.009
H-Index - 68
eISSN - 1521-3889
pISSN - 0003-3804
DOI - 10.1002/andp.19864980306
Subject(s) - halide , alkali metal , vacancy defect , chemical physics , dipole , divalent , impurity , association (psychology) , materials science , crystallographic defect , molecular physics , chemistry , crystallography , inorganic chemistry , organic chemistry , philosophy , epistemology , metallurgy
The aggregation of dipoles consisting of a divalent metal impurity and a cation vacancy in alkali halide crystals is determined mainly by the association energy connected with the formation of the special types of aggregates. It is shown that also larger aggregates (complexes of four and more dipoles) are important to characterize the equilibrium state. Therefore a simple computational method will be presented to estimate atomistically the association energy of such aggregates. A comparison with results from the literature valid for little aggregates (mainly dimers and trimers) confirms the applicability of the proposed procedure.