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Questions tagged [boltztrap]

Questions about BoltzTraP, the software for calculating Boltzmann Transport Properties.

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6 votes
0 answers
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Can Boltzmann transport equation as implemented in Boltztrap software be considered first-principles?

According to the documentation of Boltztrap, the electrical conductivity is given in the following equation: $$\sigma=\frac{1}{k_BT}\int_{-\infty }^{\infty }f(1-f)\mathrm{\textbf{X}}(\varepsilon)d\...
Jaafar Mehrez's user avatar
3 votes
0 answers
58 views

BoltzTraP : getting the error 'segmentation fault'

I am doing some calculations with Quantum Espresso and wanted to calculate the electronic conductivity of my 2D nanosheet using BoltzTrap. After the successful creation of the BoltzTraP.def and the ...
Youssef Chlikhy's user avatar
5 votes
1 answer
112 views

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 ...
PBH's user avatar
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5 votes
1 answer
936 views

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 <...
Camilla's user avatar
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6 votes
1 answer
204 views

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 ...
epsilon02fft's user avatar
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8 votes
2 answers
636 views

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 ...
Brian Lancaster's user avatar
8 votes
1 answer
667 views

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 (...
PBH's user avatar
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7 votes
1 answer
75 views

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 ...
PBH's user avatar
  • 2,653
9 votes
1 answer
307 views

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 ...
Anoop A Nair's user avatar
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