TIGHT-BINDING TOTAL ENERGY MODELS FOR SILICON AND GERMANIUM

Citation:
Mercer, JL, Chou MY.  1993.  TIGHT-BINDING TOTAL ENERGY MODELS FOR SILICON AND GERMANIUM, Apr. Physical Review B. 47:9366-9376., Number 15

Abstract:

By accurately fitting tight-binding parameters to ab initio band structures from 14 different tetrahedral volumes, tight-binding parametric formulas have been developed for silicon and germanium. The distance dependences for these orthogonal, nearest-neighbor parameters range from r-2.5 to r-3.3. Repulsive potentials are added in order to reproduce the total energies for a number of bulk structures. It is found that the repulsive potential needed has the simple form of a pairwise interaction multiplied by a structure-dependent constant. Transferability is shown with good bulk and cluster results.

Notes:

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