[DFTB-Plus-User] Slater-Koster file for Si-B

Gabriele Penazzi gabriele.penazzi at bccms.uni-bremen.de
Wed Oct 16 11:42:13 CEST 2013

Dear Nadia,

I'm not really a parameterization expert, but here's my suggestions.
Despite being also a slater-koster tight binding model, the method used
in the paper you cite is very different from DFTB. Among the other I see
that this use orthogonal basis and introduce crystal field interactions,
which is not the case in DFTB. Moreover, this paper only deal with the
electronic part and not with the repulsive (you won't be able to relax
structures). In short, you're probably asking to combine very different
stuff. If you're not interested in the repulsive, or if you need crystal
field corrections, or if you cannot/don't need to take advantage of the
available parameters you could also consider different tight binding
methods, like fully empirical.

I'm not aware of a Si-B parameterization, currently.


On 10/15/2013 10:00 AM, n.salami at srbiau.ac.ir wrote:
> Dear users,
> I want to calculate the transport properties of boron doped silicon
> nanowires.
> I didn't found Slater-Koster file for Si-B in www.dftb.org.
> I want to write Si-B.skf according to the Format of the v1.0 Slater-Koster
> files by using the reported parameters in the paper
> "Direct calculation of Slater-Koster parameters: Fourfold-coordinated
> silicon/boron phases"
> A. K. McMahan and J. E. Klepeis
> I read the the Format of the v1.0 Slater-Koster files but in comparable to
> a typical file in www.dftb.org, I don't know to how I can write the
> parameters of a/f paper in the Si-B.skf file, Could you guide me to solve
> this problem, Please?
> Tanks in advance,
> Best Regards,
> Nadia Salami
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Dr. Gabriele Penazzi
BCCMS - University of Bremen


phone: +49 (0) 421 218 62337
fax: +49 (0) 421 218 62770

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