Abstract
AbstractThe description of defects (impurities, surfaces, etc.) in the framework of empirical tight‐binding method (ETBM) suffers from the drawback that already the TB parameters of the unperturbed crystal are not uniquely defined when obtained from pure fitting to existing band structures. Such an uncertainty enters the defect model via both, the unperturbed problem itself and the defect potential. It is suggested to overcome these difficulties by determining the diagonal TB parameters and orbital populations always self‐consistently. In the present paper and as the first step a method is developed to construct such charge self‐consistent TB parameter sets for the pure crystal within the framework of a special fitting procedure including up to second‐nearest neighbour interactions. With this additional self‐consistency requirement band structures are obtained being even better than those calculated from other parameter sets. The method is applied to the III‐V compound semiconductors GaP, GaAs, GaSb, InP, InAs, and InSb. Chemical trends are discussed.
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