Dear Experts
Form results of BoltzTraP with no carrier concentration. Please help me to plot quantities such as Seebeck vs. carrier concentration. (case sample Si.trace)
1. What is SI unit of Number of carrier per unit cell volume?.
2. How to converse Number of carrier per unit cell volume to carrier concentration (in unit cm^3)?.
Best Regrads
Meena Rittiruam
Dear Meena Rittiruam
2. to convert number of carriers per unit cell volume to carriers concentration (in unit cm^3), you just have to divide the number of carriers per unit cell by the volume of the unit cell expressed in cm^3...
Hi,
The .trace file contains all the data of Seebeck coefficient, Electrical conductivity, Carrier concentration... as a function of temperature at a fixed chemical potentiel.
So if we take your file such an example:
The first column contains the scanning of the chemical potential from 0.28837 to 0.63837 eV with step of 0.0005 eV. Then for each chemical potential Boltztrap has calculated all the transport properties in the temperature zone from 50 to 800 K with a step of 50 K.
Hope that help you.
Dear, Prof. David & Hilal
Thank you for answer.
May be the parameters has influence to DOS, band structure thus due to calculated of BoltzTraP not accord the experimental.
.
Best Regrads
Meena Rittiruam
Hi
The new versions of WIEN2K have BoltzTraP calculation with plot every thing.
Regards
Dear all,
I'm fine and enjoy for ploting my results via BoltzTraP.
Thank you for help. ^__^
Dear Dinesh Kumar Maurya
I have used wien2k.16, its have every things about BoltzTraP
Regards
Dear folk
I plot Seebeck versus Temperature and the reviewer said at which carrier concentration you calculate the result than what i answer him for that question or is it means to calculate the result about carrier concentration versus Seebeck.?
Dear Syed Hatim Shah ,
The reviewer is asking for the Seebeck coefficient (5th column) versus Temperature (2nd column) at a fixed value of the carrier concentration (3rd column).
You can extract the data using the awk command.
awk '{if($3==x) print $2, $5 }'
I hope it will help you.
Dear Syed Hatim Shah
The answer is available in the original papers here:
1. https://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.115110
2. https://aip.scitation.org/doi/10.1063/1.4952610
In my experience, i have two choices
1. calculate Hall carrier concentration via Hall coefficient obtained from BoltzTraP
2. calculate carrier concentration using number of carrier per volume,obtained from BoltzTraP, then divide it by volume of unit cell that i calculated.
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