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 ...
- 22.3k
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 ...
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 ...
- 3,921
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