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10 votes
Accepted

Optical proprieties with Quantum espresso

There will be 4 output files in total for an epsilon.x run. These are: ...
Abdul Muhaymin -Free Palestine's user avatar
4 votes
Accepted

optical properties in IR region

Let's start by putting aside the DFT for a moment and consider the experimental system. That has a bandgap of ~ 4 eV (i.e. somewhere in the UV -- the precise number is irrelevant to the discussion!). ...
Robert Lawrence's user avatar
3 votes

Quantum ESPRESSO: how to calculate mobility?

A simple equation for the electron mobility is $\mu=e\tau/m^*$. Here, $e$ is the electron charge, and the effective mass $m^*$ can be obtained by fitting a parabola to a band minimum/maximum as ...
leopold.talirz's user avatar
2 votes
Accepted

How to plot absorbance from a Quantum ESPRESSO optical calculation using ε1, ε2, and energy data?

What you have done so far is that you now have calculated the real and the imaginary parts of the dielectric functions, which is a function of $\omega$, i.e., $Re(\varepsilon(\omega)) = \varepsilon_1(...
Abdul Muhaymin -Free Palestine's user avatar
1 vote
Accepted

Query about optical absorption spectra

It seems like an answer that was satisfactory to the OP was written in a comment by Andrey Poletayev: "E || a should be xx, E || c should be zz. The equivalent of yy should be E || b." ...

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