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Quantum‐chemical calculations of electronic and hole centres and surface of NaCl crystals (I)
Author(s) -
Shluger A.,
Kotomin E.,
Dzelme Yu.
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.2220960106
Subject(s) - cndo/2 , wave function , parametrization (atmospheric modeling) , vacancy defect , ion , halide , valence (chemistry) , ionic bonding , basis set , electronic structure , cluster (spacecraft) , chemistry , crystal (programming language) , alkali metal , coupled cluster , atomic physics , valence band , molecular physics , band gap , computational chemistry , physics , condensed matter physics , density functional theory , quantum mechanics , crystallography , molecule , inorganic chemistry , computer science , programming language , radiative transfer , organic chemistry
A new parametrization scheme for electronic structure calculations of defects in alkali halides by the CNDO semiempirical method is presented and developed. The model of a molecular cluster is used taking into account, for the first time, the non‐point nature of ions outside the cluster, which considerably reduces the surface effect. The derived parameters reflect the ionic nature of the NaCl crystal. An attempt to calculate the F centre properties (first of all the position of its ground state level within the gap and the spin density on the neighbouring ions) indicates the necessity to extend the valence basis set by introducing an additional wave function centered at the vacancy. The parameters of the latter are derived.