7 votes

Mobility and chemical potential

In this case, $\mu$ refers to the chemical potential. The reason it is given as $\mu-E_f$ is simply to highlight that the "zero" has been set to the Fermi-level of the reference calculation (...
Phil Hasnip's user avatar
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7 votes
Accepted

Which energy should I consider while trying to analyse the variation in transport coefficients with temperature?

The general answer to your question is that it depends on what scientific question you are wanting to answer. However, since you're interested in thermoelectric properties, the material you're ...
Phil Hasnip's user avatar
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6 votes
Accepted

Mobility and chemical potential

If you go to the definition of the Seebeck coefficient ($S$) you will find: $$S = \frac{{e{k_B}}}{\sigma }\int {d\varepsilon \left( { - \frac{{\partial {f_0}}}{{\partial \varepsilon }}} \right)} \Xi \...
Camps's user avatar
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5 votes
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How to evaluate the electron relaxation time of nanostructures computationally

The electronic relaxation time cannot be predicted from the band-structure alone, because it depends on additional physics. The dominant mechanism for electron relaxation in materials is usually the ...
Phil Hasnip's user avatar
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5 votes

Extracting band structure data using Boltztrap for Quantum ESPRESSO

I don't see a way to do this from the command-line, but as BoltzTraP2 is written in Python, you can add it in. This worked for me: Edit "interface.py" and go to the "parse_plotbands&...
Phil Hasnip's user avatar
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4 votes
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BoltzTraP script works with which python version?

To summarize the discussion from the comments/chat, the errors you are seeing are likely due trying to run BoltzTraP using Python3.9 when it is a Python2 program. I imagine some of these errors can be ...
3 votes

Effect of carrier concentration on electrical conductivity

In case someone else starts wondering on the same phenomenon, what I figured out is as follows. When observing the band structure of the material, it should be noted that only electronic states with ...
PBH's user avatar
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2 votes

Comments on the electronic relaxation time variation between nanowire configurations

I have been working on evaluating the electron relaxation time in these structures for some time now. From what I found out using Deformation Potential theory calculations, the assumption I made ...
PBH's user avatar
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