[DFTB-Plus-User] ohmic resistance

Gabriele Penazzi gabriele.penazzi at bccms.uni-bremen.de
Mon Dec 8 16:24:03 CET 2014


On 12/08/2014 03:34 PM, Sascha Thinius wrote:
> Dear all,
>
> Is it possible to extract an ohmic resistance or conductivity from a
> dftb+negf calculation?
> Does somebody know how?

Dear Sascha,

as you can apply a bias and calculate the current, you can calculate
trivially the conductance.

The conductivity (or resistivity) on the other hand can be calculated
indirectly, as you can extract the mean free path from the transmission
probability, similar to linear response theory. You may want to give a
look to S. Datta or M. Lundstrom books, among the others. There is also
quite a lot of literature where Landauer is used to calculate mean free
paths.

Gabriele


>
> Thanks,
>
> Sascha.
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