VASP can give output for seebeck coefficient wrt these three given axis - temperature, carrier concentration and chemical potential. I am plotting the seebeck coefficient against chemical potential at different temperature range, but now nothing is given about the carrier concentration and the VASP manual does not highlight it either. Can anyone help me regarding this?
VASP can't give any output for thermoelectric properties like Seebeck coefficient, electrical conductivity etc. However you can use VASP output in a transport calculation package like BoltzTraP to check thermoelectric behaviour of your structure. From BoltzTraP output "file.trace", you can easily calculate carrier concentration dependent Seebeck behavior for a fixed temperature.
@Supriya Ghosal, Hello sir
I am new to BoltzTrap code and i have one query on it.
While employing BoltzTrap for calculating the electronic transport properties how are we suppose to give the correct value for the relaxation time??
To my knowledge there is now direct way we can get the electronic relaxation time..i will be helpful if you can guide me or recomend any paper where relaxation time are calculation.
Best regards
R.Zosiamliana
Dear Supriya,
I think you're simulating some metallic materials or alloys, where we are not talking about the electron density.'
Dear ZosianLiana,
Which relaxation time you're talking about? Do you mran the mean free time between collisions? In which material? Metals or semiconductors?
Dear @Muhammad Hamza El-Saba
Yes sir.
I am working on glass-like semiconductor materials.
Best regards
Dear Supriya Ghosal ,
Yes I forgot to mention that I am using the MedeA version of VASP in which the Boltztrap code has already been implemented.
Dear @R. Zosiamliana,
You can calculate relaxation time using deformation potential approach.
npj Computational Materials (2020) 6:149 ; https://doi.org/10.1038/s41524-020-00417-0
Best regards,
Supriya
Dear @Bernard,
You can check the output files generated by medeA VASP.
In the output window (see the attached figure), you can change the marked box to carrier concentration.
Best regards,
Supriya
Dear Supriya Ghosal
Thank you for your reply, but I think we have a miss understanding regarding my main question.
Of course we can select the plot wrt chemical potential, temperature and concentration. But I am interested in knowing the carrier concentration when i am plotting wrt chemical potential. Or is it that I can just ignore that part?
Dear @Bernard,
I think the above mentioned window only show you all variations at fixed temperature.
I think you need to find out the output file ( file.trace).
If you find that trace file you can plot any thermoelectric quantity as a function of chemical potential at different carrier concentration.
Best regards,
Supriya
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