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4 votes

Calculate IR refractive index (NK)

Yes,I think this is possible within CASTEP. I presume that you have run the "efield" or "spectral" task to extract the electronic contribution to the dielectric function, and that ...
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

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

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