Semi-empirical LCAO band structures
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Abstract Recently we have used a semi-empirical LCAO molecular orbital method (Extended Huckel Theory) on a molecular cluster to investigate the nature of some deep defect levels in diamond. Here we shall use this same MO procedure to obtain the band structure of the infinite lattice. The results agree well with other band structure calculations, providing a partial explanation for the success of the cluster calculations, and the possibility of a wider utility of LCAO methods in solids.
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