Questions tagged [d-band]
The d-band tag has no usage guidance.
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d-band center calculation from GPAW code
How may I calculate the d-band center of metals using GPAW? In other words, how may I get the ASCII data from a gpw file?
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Temperature Effect on Band gap in solid state calculation
I am new in solid-state calculation field.
There has been pretty well-known to use DFT or DFT+U method to calculate the electronic properties such as the band gap for metal, and semiconductors.
When I ...
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How to calculate the d-band from pdos data?
I am trying to find the d-band center of pdos data generated using quantum espresso 6.8.
I'm aware that this maybe calculated by the formula:
$$ \frac{\int_{-\infty}^\infty E \cdot \textrm{pdos}(E)dE}{...
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