[Wannier] Thermoelectric properties at constant chemical potential

[Giovanni Pizzi]

Hello,
The code already computes TE properties at constant chemical potential, since the input is indeed the chemical potential mu on a grid using boltz_mu_min, boltz_mu_max and boltz_mu_step.
If what you mean is that you want to compute at a single value mu*, just set boltz_mu_min=boltz_mu_max=mu*, and boltz_mu_step=1.

From the second part of the question instead you ask about constant carrier concentration.
In this case, you need to
1. Calculate the TE properties, for each temperature of interest, on a grid of mu values (you can compute the full (mu,T) grid in one shot by setting the min/max/step parameters
2. Compute also accurately the DOS (botlzwann can output it)
3. For each temperature, integrate DOS * fermi(mu, T) as a function of the parameter mu, and optimize to find the mu* value so that the integral gives you the correct number of electrons (number of electrons in the simulation + those contributed by doping) (or minus those, for p doping). Note that DOS needs to be accurately computed for this, the doping contribution is very small).
4. Get the value of the TE coefficients from the grid at the value mu* (possibly interpolating between grid points from point 1, or recomputing them again at the given mu* value)

Best,
Giovanni



--
Giovanni Pizzi

Group leader, Materials Software and Data Group, PSI
https://www.psi.ch/en/lms/people/giovanni-pizzi

Chargé de cours, EPFL and NCCR MARVEL
https://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi



On 10 Sep 2025, at 08:50, Abhijeet Jaysingrao kale ic39253 <ic39253 at imail.iitm.ac.in> wrote:

Dear Wannier90 community,

I am Abhijeet from IIT Madras (India) attempting to study TE properties at varying temperatures but at a particular (constant) carrier concentration. I am converting desired carrier concentration into chemical potential to input the BoltzWann module. Thus, I would like to know how to compute these TE properties at constant chemical potential (with varying temperature), since, in the input file for BoltzWann, one needs to input boltz_mu_min, boltz_mu_max and boltz_mu_step.

I understand the chemical potential is influenced by temperature and the other code BoltzTraP2 offers the functionality to compute TE properties across a range of temperatures at a constant carrier concentration. How can we achieve this in BoltzWann?

Regards,
Abhijeet.
_______________________________________________
Wannier mailing list
Wannier at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/wannier

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20250911/9c45457c/attachment.html>