Empirical tight-binding parameters which were based upon the Goodwin-Skinner-Pettifor functional form were used to describe the interactions between Si and B atoms. The Si-B parameters which were presented here were chosen so as to reproduce the ground-state band structure, and the total energies which were deduced from  ab initio  calculations. Some examples of the application of the Si-B tight-binding model to the study of defect-dopant pair formation were presented.

P.B.Rasband, A.P.Horsfield, P.Clancy: Philosophical Magazine B, 1996, 73[1], 71-84