Questions tagged [fermi-energy]
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4
questions
8
votes
1answer
84 views
If Gaussian and Tetrahedron smearing method lead to different Fermi energies, which one is the correct?
In addition to this post, The used settings were :
DOS:
ISMEAR = -5
SIGMA = 0.2 (default value)
BS:
ISMEAR = 0
SIGMA = 0.1
Now,...
9
votes
1answer
80 views
How can I simulate the work function given by Ultraviolet Photoelectron Spectrum (UPS)?
How can I simulate the work function given by Ultraviolet Photoelectron Spectrum (UPS) of a molecule or a molecular crystal?
I thought it is an easy job: Just do a geometry optimization and get the ...
6
votes
1answer
329 views
Find the value of density of states at the Fermi energy using VASP
VASP has a tag NEDOS, which helps specify the # of points on which the DoS is evaluated. Other than that, we have EMIN and EMAX, which help decide the range of ...
9
votes
1answer
131 views
Fermi energy in density functional theory
Disclaimer: Assume the questioner is a novice in DFT and condensed matter physics in general.
How reliable are DFT based estimates of the fermi energy? Do different flavours of DFT affect the accuracy ...