Dear all,
I performed the calculations for estimating the thermoelectric parameters (Seebeck coefficient, electrical and electronic thermal conductivities) using BoltzTrap2 code under the DFT input of Quantum Espresso software. All the runs were successful and I have found the required files as output. I could plot the direction dependence (xx, yy, zz etc.) thermoelectric parameters from "interpolation.btj" file, however I would like to plot those thermoelectric parameters precisely from interpolation.condtens, interpolation.trace and interpolation.halltens files. How do I get that?
I have observed several column values for Seebeck coefficient, electrical and electronic thermal conductivities in "interpolation.condtens" file. How do I understand the xx, yy and zz directions of Seebeck coefficient from those columns in "interpolation.condtens" file?
Best
Swarup
In principle, the Seebeck coefficient, as well as the conductivities, are tensors. In that file, Boltztrap reports the components of those tensors -- I believe the Goldsmith's book had a discussion on how to relate those espression to the (tensorial) figure of merit.
I hope this helps,
Roberto
Thank you Professor Roberto D'Agosta for your valuable suggestions. I will definitely go through that book. Are you talking about the book "Introduction to Thermoelectricity by Julian Goldsmid, Springer" ?
Best
Swarup
I believe J. Goldsmid wrote a couple of books (sorry for misspelling his name before), one with Nolan. Both I believe have a discussion about how to calculate the figure of merit of non isotropic materials.
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