[Wannier] BoltzWann module for thermoelectric study

[Giovanni Pizzi]

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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