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A Reformulation of the LUC‐CNDO Approach to the Properties of Solids. Application to Diamond and Silicon
Author(s) -
Smith P. V.,
Szymanski J. E.,
Matthew J. A. D.
Publication year - 1986
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.2221360129
Subject(s) - cndo/2 , diamond , silicon , formalism (music) , diamond cubic , molecular orbital , materials science , condensed matter physics , computational chemistry , physics , chemistry , quantum mechanics , molecule , optoelectronics , metallurgy , art , musical , visual arts
A modified version of the periodic large unit cell (LUC) approach, using the semi‐empirical complete neglect of differential overlap (CNDO) molecular orbital method is applied within the k = 0 approximation to the properties of diamond and silicon. The modified formalism is shown to be capable of producing good results for the properties of the perfect crystal and its capabilities for the study of systems of lower symmetry, such as defects or surfaces, is discussed.