[DFTB-Plus-User] bulk silicon bandstructure

bssraju at iitk.ac.in bssraju at iitk.ac.in
Thu Sep 3 11:26:18 CEST 2015


sir,
   i want to calculate the band-structure of bulk silicon using DFTB+.
used the slater-koster files mentioned in the www.dftb.org (matsci,
pbc, hyb). but none of them gives good results. some of the parameter
files (pbc) gave direct band structure for silicon and matsci parameter
files gave nearly 2ev indirect band gap for bulk silicon. can you
suggest is there any other source for good slater-koster files? if that
is the only way how can i generate new s-k file?. In the literature i
found that some people re-optimized the parameters. they mentioned that
they optimized orbital radii of the atomic orbitals with effective
masses at the valleys as constraints using particle swarm optimization.
the optimized orbital radii are mentioned in the paper. can you please
tell me how can i use those orbital radii in the generation of new
parameter files?


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