[DFTB-Plus-User] Slater-Koster parameter set for Si/P

[Akin Budi]

Hi all,


I am looking for a Slater Koster parameter set which can handle mixed Si
and P systems. The only one I can find in the dftb.org database is the
matsci set. There is no reference nor blurb on what it was parameterised
for, though. Can anyone enlighten me on this?

I performed a few tests using the matsci set and found that it predicted
a far smaller equilibrium lattice spacing and a far larger bandgap than
the experimental values. So presumably the matsci set hasn't been
parameterised for bulk Si. Is this correct?

If anyone can point me in the right direction for obtaining other Si/P
Slater Koster file, it would be much appreciated!

Cheers,


Akin


-- 
Dr Akin Budi, Research Fellow
Room 615, David Caro Building, School of Physics
University of Melbourne
Parkville, VIC 3010, Australia
Phone: +61 3 8344 5114; Fax: +61 3 9347 4783
abudi at unimelb.edu.au