[DFTB-Plus-User] Slater-Koster parameters of Si-B

Gabriele Penazzi gabriele.penazzi at bccms.uni-bremen.de
Thu Oct 17 09:14:00 CEST 2013

On 10/16/2013 04:38 PM, n.salami at srbiau.ac.ir wrote:
> Dear Gabriele Penazzi
> Tanks for your guidance. Generally, how I can calculate the transport
> properties of  p-type SiNW by DFTB+NEGF?
> can I add extra charge to SiNW, instead in the impurity dopping in SiNW
> and then calculate the its transport properties.

Dear Nadia,

yes, you can do that and this is also what we do in some cases. You can
do that by changing the amount of electron in the Si-Si Slater Koster
files, this corresponds to a virtual degenerate doping.

Try for example to run a band structure with the usual SK files, then
change the population in the Si-Si SK files (end of second line) from
2.0 to a slightly smaller value and compare the position of the Fermi
level in the two cases, referring to the band structure.

Playing around with this idea you can build your p-type wire, p-i-p or


> Tanks in advance,
> Best Regards,
> Nadia Salami.
>> 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,
>> 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.
>> Best,
>> Gabriele
> 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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