Self-consistent theory of overlap interactions in the tight-binding method

A local approach to overlap interactions in the tight-binding (TB) method is presented. The effects of overlap and local atomic environment on the orthogonalized interaction parameters are determined from a set of coupled linear equations. The accuracy of the method is demonstrated by calculations on transition metals and semiconductors having periodic and complex structures. This theory combines efficiently the simplicity of the orthogonal TB method with the transferability of the nonorthogonal approach, and is thus particularly useful for the study of complex systems. © 1993 The American Physical Society.

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