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I would like to write a simple code calculating Conductance and Seebeck coefficients in function of the chemical potential. To do this, I would like to use the equation:

$$L_n(\mu, T)=\frac{2}{h}\int T_e(E)(E-\mu)^n\frac{\partial f(E,\mu,T)}{\partial E}dE$$

reported in this paper.

I plan to use the Transmission function calculated with TBTrans. However, I was wondering about the Temperature. I know that by default Transiesta uses 300K as electronic temperature. Is it right to assume 300K as T in this formula?

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  • $\begingroup$ The link to the paper doesn't seem to work. It looks like a DOI, but I can't find it from searching that value. $\endgroup$
    – Tyberius
    Apr 21, 2023 at 12:40
  • $\begingroup$ Corrected! Thanks $\endgroup$
    – Laura
    Apr 21, 2023 at 12:57

1 Answer 1

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As you have explicitly specified the temperature in a TranSiesta run via the electronic temperature you should rely on that temperature in the function you describe.

So the answer is yes. Be consistent about temperatures.

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