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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.
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Smith et al. (1986) studied this question.
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