[DFTB-Plus-User] R: A question on transport

[Ben Hourahine]

Hi,


you could also try the Si/P parameters available in the matsci-0-3 set:

https://www.dftb.org/parameters/download/matsci/matsci-0-3-cc/

Regards

Ben


On 02/05/18 03:31, Alessandro Pecchia wrote:
> Hi,
>
> In principles it is correct. 
> Just be sure the header of P-P.skf is right  (a reasonable Hubbard parameter, number of electrons etc).
> You could take P-P.skf from the "mio" set. 
>
> You have to add a dummy Spline to the end of the files Si-P, P-Si. Copy-paste from any other.
>
> Perhaps an important point is if you are tuning the correct position of the doping level within the gap. From dft/dftb calculations I guess it does not come to the right place but I never checked this. 
>
> Regards,
>
> Alex
>
>
> -----Messaggio originale-----
> Da: DFTB-Plus-User [mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] Per conto di Gabriele Penazzi
> Inviato: martedì 1 maggio 2018 20:15
> A: dftb-plus-user at mailman.zfn.uni-bremen.de
> Oggetto: Re: [DFTB-Plus-User] A question on transport
>
> On 05/01/2018 06:58 PM, ZHAOHUI HUANG wrote:
>> Hello,
>>
>>      Sorry to bother you. I am going to calculate I-V output curve with MPI-NEGF codes embedded in DFTB+. The system is phosphorous doped Silicon nanostructure. Since there is no P-related S-K file, I have included several characteristic P contained structures and fitted Si-P TB parameters out of their band structure. Because large value of bohr radius of doping electron, I include third order nearest neighbor to represent long range interaction. Now my question is, I assume that NEGF calculation is static run, and no need to create full set of TB parameters, that is, no need to figure out the influence of two-body repulsion (because I don't relax the structure). If so, I plan to create S-K file whose format is compliant with those used by DFTB+ code, simply copy my version of TB parameter as many times as grid points (No repulsion representation). Please comment whether or not this handling is acceptable? thanks a lot.
> Hi,
>
> it's correct, you don't need the repulsive potential for transport calculations.
>
> Gabriele
>
>
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      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
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