[Wannier] BoltzWann module for thermoelectric study

[Abhijeet Jaysingrao kale ic39253]

Dear Prof. Giovanni Pizzi,

Thank you very much for the information. I tried obtaining a Fermi-Dirac
distribution but did not succeed. Can I get further help regarding how to
obtain Fermi-Dirac distribution function from Wannier output and then
finally compute carrier concentration?

Regards,
Abhijeet.

On Thu, Jun 19, 2025 at 8:26 PM Giovanni Pizzi <giovanni.pizzi at epfl.ch>
wrote:

> Hi,
>
> 1. You should convert the carrier concentration into a chemical potential
> by integrating the product of the Fermi-Dirac distribution function and of
> the DOS, and looking for the chemical potential that gives you the expected
> number of electrons (e.g. with a bisection algorithm).
>
> 2. Internally it should work, but indeed the code only prints the upper
> triangle for sigma, Sigma*S and kappa (electronic contribution) to thermal
> conductivity. If you want to check if there is a non-symmetric part, you
> need to adapt the code to print all coordinates.
> (Note that for the Seebeck coefficient, all 9 components are reported
> instead).
>
> Best,
> Giovanni Pizzi
>
>
> *Group leader, Materials Software and Data Group, PSI *
> https://www.psi.ch/en/lms/people/giovanni-pizzi
>
>
>
>
> On 18 Jun 2025, at 12:23, Abhijeet Jaysingrao kale ic39253 <
> ic39253 at imail.iitm.ac.in> wrote:
>
> Dear Wannier90 community,
>
> I am Abhijeet from IIT Madras (India). I am using the BoltzWann module to
> compute thermoelectric properties of monolayer systems. I'd be grateful if
> anyone could suggest me on following questions:
>
> 1. How to input carrier concentration range like chemical potential and
> temperature?
> 2. Can we use BoltzWann for thermoelectric properties of magnetic
> materials even though it outputs 6 components of electrical conductivity
> when it requires all 9?
>
> Thanks in advance.
> Regards,
> Abhijeet.
>
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