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

[n.salami at srbiau.ac.ir]

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.

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
> _________________________