[Wien] Calculation of effective mass

[pboulet]

Hello,

with BoltzTraP2 you can _not_  get the carriers concentration but you can fix it to have the properties with respect to temperature. 
You can neither get the relaxation time, but again you should be able to define it a posteriori or even maybe before the calculation (in the input file) for the program to account for it.

Best,

Pascal Boulet
—
Professor in computational materials - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>



> Le 5 juin 2020 à 10:02, Nileema Sharma <nileemasharma012 at gmail.com> a écrit :
> 
> 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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