SELF-CONSISTENT THEORY OF OVERLAP INTERACTIONS IN THE TIGHT-BINDING METHOD

A local approach to overlap interactions in the tight-binding (TB) met hod is presented. The effects of overlap and local atomic environment on the orthogonalized interaction parameters axe determined from a set of coupled linear equations. The accuracy of the method is demonstrat ed by calculations on transition metals and semiconductors having peri odic and complex structures. This theory combines efficiently the simp licity of the orthogonal TB method with the transferability of the non orthogonal approach, and is thus particularly useful for the study of complex systems.