TIGHT-BINDING MODEL WITH INTRA-ATOMIC MATRIX-ELEMENTS

Citation:
Mercer, JL, Chou MY.  1994.  TIGHT-BINDING MODEL WITH INTRA-ATOMIC MATRIX-ELEMENTS, Mar. Physical Review B. 49:8506-8509., Number 12

Abstract:

We present a tight-binding model for silicon which incorporates two-center intra-atomic parameters. The model is fitted to density-functional theory band structures for silicon in the diamond structure over a number of volumes. It is shown that with only a two-center, orthogonal basis, reasonable total energies can be obtained for many different structures. Thus it eliminates the need to use structure-dependent terms in the total-energy model.

Notes:

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