[Wien] Calculation of effective mass

[Oleg Rubel]

Hi Nileema,

here is a good starting point for m*:
https://www.mail-archive.com/search?q=effective+mass&l=wien%40zeus.theochem.tuwien.ac.at

There will be very soon a possibility to compute m* directly in WIEN2k 
using a perturbation theory.

The carrier concentration depends on experimental circumstances. There 
is probably no direct answer.

Best regards
Oleg

-- 
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rubelo at mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

On 2020-06-05 4:02 a.m., Nileema Sharma wrote:
> Dear developers and users
> For thermoelectric calculations I want to find "effective mass" of 
> carriers. Is there any way I can calculate it using band-structures (by 
> fitting a polynomial equation), since it is related to the second 
> derivative of energy w.r.t. k. Or else, can we get carrier concentration 
> and carrier's scattering time in BoltzTrap?
> Best regards.
> Thank you!!
> Nileema Sharma
> 
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