Questions tagged [d-band]
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5 questions
2 votes
0 answers
87 views
How the metal-adsorbate coupling matrix element 'V' is obtained?
In DFT based studies on metals for catalysis, the adsorption energy of the adsorbates is explained with the coupling matrix element V between molecular orbitals and metal d-states. Is it obtainable ...
- 343
2 votes
0 answers
59 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 ...
- 343
2 votes
0 answers
107 views
d-band center calculation from GPAW code [closed]
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?
- 21
11 votes
2 answers
764 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 ...
- 241
8 votes
1 answer
1k 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}{...
- 1,033