Tight-Binding parameters for Silicon

We have several parametrizations for Silicon, characterized by basis set size, different cutoff radii and forms of the overlap parametrization. The static and TBMD programs will automatically distinguish these quantities. Otherwise, be sure to read the overlap notes to see how the form of the overlap matrix elements changes. Our two ``best'' parametrizations are detailed in the papers

• N. Bernstein, M. J. Mehl, D. A. Papaconstantopoulos, N. I. Papanicolaou, Martin Z. Bazant and Efthimios Kaxiras, Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model, Phys. Rev. B 62, 4477 (2000).
  
  
• D. A. Papaconstantopoulos, M. J. Mehl, S. C. Erwin and M. R. Pederson, Tight-Binding Hamiltonians for Carbon and Silicon, Tight-Binding Approach to Computational Materials Science, P. Turchi, A. Gonis, and L. Colombo, eds., Material Research Society Proceedings 491, 221 (1998).

• sp³ basis:         New overlap parametrization, R_cut = 12.5 a.u.. This parametrization is optimized for studying the energetics of Silicon in different structures.
  
  
• sp³d⁵ basis:     New overlap parametrization, R_cut = 12.5 a.u.. This parametrization is optimized for studying the electronic properties of Silicon in the diamond structure. Note that the "d" parameters in the above PRB paper are in error.
  
  
• We also have an older overlap parametrization, R_cut = 16.5 a.u.. This is, frankly, not a very good fit.

If you strip off the header of one of these files to use with an old version of static, remember to put a negative sign on the first parameter. See the overlap notes for more information.

For the betters parametrization, we fit the tight-binding parameters to reproduce the results of first principles Linearized Augmented Plane Wave (LAPW) results for the following structures and ranges:

Use of the parameters outside of these ranges may result in unphysical behavior.

We also have:

Return to the tight-binding parameters periodic table