Questions tagged [boltztrap]
Questions about BoltzTraP, the software for calculating Boltzmann Transport Properties.
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Effect of carrier concentration on electrical conductivity
As per my understanding, the electrical conductivity of a material can be expected to increase with the increased carrier concentration. However, beyond a certain (extreme) point, the electrical ...
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Extracting band structure data using Boltztrap for Quantum ESPRESSO
I used PBE0 in my calculations using Quantum ESPRESSO . I have ran a scf calculation then I used Boltztrap by running the command btp2 -vv interpolate -m 3 ./ then <...
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BoltzTraP script works with which python version?
BoltzTraP code is giving errors in Quantum espresso of indentation and then Typerror: 'Float' object can not be interpreted as an integer.
What should I do to run this properly? What should I update ...
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Mobility and chemical potential
I have been studying the Boltztrap2 software to calculate the thermoelectric properties of materials. However when following the tutorial given, the Seebeck coefficient is plotted against ...
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How to evaluate the electron relaxation time of nanostructures computationally
I am working with Si nanowires using the SIESTA ab initio code and the BoltzTraP2 Boltzmann transport equation solver. However, the output of the BoltzTraP2 code comes per relaxation time (...
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Comments on the electronic relaxation time variation between nanowire configurations
I am studying Si nanowires with different cross sections. In my work, I plan to evaluate the thermoelectric performance variation between different configurations. To achieve this, my current approach ...
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Which energy should I consider while trying to analyse the variation in transport coefficients with temperature?
I am using the BolzTraP code [I'm completely new to this code] to calculate the thermo-electric coefficients as per this tutorial. And the output file obtained from BoltzTraP is given below. The ...
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