Problem in calculations based on thermoelectrics

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ybatraiuac@gmail.com
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Problem in calculations based on thermoelectrics

#1 Post by ybatraiuac@gmail.com » Mon Dec 04, 2023 9:46 am

I have done calculations for electronic band structure and phonon calculations and visualised the results as well. Also plotted the thermal properties using phonopy for the same. Now i am trying to do the calculations and obtain the results for "thermoelectric quantities" starting from carrier concentration, then thermal and electrical conductivity, seebeck coefficient, etc.

can you please suggest something to proceed on it.

Thank you.

jonathan_lahnsteiner2
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Re: Problem in calculations based on thermoelectrics

#2 Post by jonathan_lahnsteiner2 » Mon Dec 04, 2023 10:53 am

Dear Ybatraiuac,

I had to move your post to the users-for-users forum because it did not fit the using-vasp forum.
I would recommend you take a look at the BoltzTrap2 code.
https://gitlab.com/sousaw/BoltzTraP2

All the best Jonathan

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