Re: [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.bou...@univ-amu.fr 



> Le 5 juin 2020 à 10:02, Nileema Sharma  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
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html



smime.p7s
Description: S/MIME cryptographic signature
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [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=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: rub...@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

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Calculation of effective mass

[Nileema Sharma]

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
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html