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9 votes

Temperature Effect on Band gap in solid state calculation

You are absolute right: the electronic band gap depends on the temperature and pressure of the system. One of the "problems" of DFT is that it fails calculating the band gap for several ...
Camps's user avatar
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3 votes

Temperature Effect on Band gap in solid state calculation

I think you can use yambo-code to calculate the temperature dependent correction to the electronic states from your ground state DFT calculation and in turn get the quasi-particle band structure and ...
Khondker Shihabul Hoque's user avatar
2 votes
Accepted

How to calculate the d-band from pdos data?

Numerical integration for evenly-spaced data can be performed using trapz function in MATLAB. Here infinite integration can ...
Pranav kumar's user avatar
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