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The Quasimolecular Approach to the Electronic Structure Calculations for Silver and Copper Halides
Author(s) -
Ermoshkin A. N.,
Evarestov R. A.,
Kuchinskii S. A.,
Zakharov V. K.
Publication year - 1983
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.2221180123
Subject(s) - cndo/2 , chemistry , brillouin zone , copper , impurity , electronic structure , atomic physics , wave function , ion , electronic band structure , molecular physics , computational chemistry , condensed matter physics , physics , molecule , organic chemistry
The quasimolecular large unit cell (QLUC) approach in the framework of complete neglect of differential overlap (CNDO) approximation is used for the one‐electron energy level and wave function calculations in symmetry points of the Brillouin zone of silver and copper halides AgX (X = F, Cl, Br), and CuX (X = Cl, Br). The parametrization scheme of the CNDO approximation is discussed. The results obtained are in agreement with the results of other band structure calculations and with the experimental data. The calculations of the impurity ion Cu + in the silver site are also carried out in the framework of QLUC‐CNDO approach for AgCl and AgBr crystals. The impurity levels have t 2g and e g symmetry and are situated near the top of the valence band. The centres of impurity bands, caused by the periodical distribution of defects in this model, are shown to converge with the increasing quasimolecule size to the energy levels of a single defect.