LCAO-MO Cluster Model for Localized States in Covalent Solids
In this contribution we will be concerned with a theoretical description of the effect of isolated defects and impurities in an otherwise perfect crystalline covalent solid. One of the main effects of the defect or impurity is to create localized electronic states about itself as distinguished from the delocalized Bloch states which extend throughout the perfect crystal. These localized states have associated with them, energy levels in the gap between the valence and conduction bands (in “band language”) or in the gap between the bonding and anti-bonding orbital s of the solid (in “bond language”).
KeywordsBand Structure Calculation Valence Band Edge Lattice Vacancy Localize Electronic State Finite Cluster
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