Questions tagged [d-band]

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11 votes
2 answers
346 views

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 ...
Yuao's user avatar
  • 241
7 votes
1 answer
404 views

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}{...
ansonthms's user avatar
  • 871
2 votes
0 answers
34 views

What is the meaning of this co-efficient in the formula for the width of the d-band center?

In this article where they have introduced a new activity descriptor width of d-band the formula for width has a coefficient 4 $(W_d = 4\sqrt{m^c_2})$. While the same formula used in other works does ...
Alukaar's user avatar
  • 323
2 votes
0 answers
54 views

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?
Desu's user avatar
  • 21