Two semiempirical crystal orbital schemes are outlined for the calculation of the properties of perfect and defective solids. Both use periodic boundary conditions with a large unit cell (LUC) to map special points of the Brillouin zone onto the point k=0. One method involves the complete neglect of differential overlap (LUC-CNDO), the other uses intermediate neglect of differential overlap (LUC-INDO). The determination of parameter sets for the elements is discussed.
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Harker et al. (1979) studied this question.
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