Questions tagged [fermi-energy]
Questions about or related to the Fermi energy.
8
questions
5
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1
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Fermi energy lower than valence band maximum?
I am trying to analyze the density of electronic states of a $\ce{TiO2}$ slab, but the result I got from VASP shows the fermi energy is lower than the valence band maximum (VBM) by a small energy ...
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0
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How does DFT decide the Fermi energy? [closed]
I am trying to figure out how density functional theory(DFT) decides the Fermi energy. As I understand, DFT could get the result of every orbital in the periodic system, then it could fulfill the ...
- 1,427
8
votes
2
answers
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Mobility and chemical potential
I have been studying the Boltztrap2 software to calculate the thermoelectric properties of materials. However when following the tutorial given, the Seebeck coefficient is plotted against ...
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6
votes
1
answer
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SC vs NSC Fermi energy in VASP, which is correct?
While calculating the band structure using VASP, we usually take two steps: one is the self-consistent run to get the right CHGCAR file; and the other is a nonself-consistent calculation to generate ...
- 101
8
votes
1
answer
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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,...
- 5,546
9
votes
1
answer
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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 ...
- 1,029
6
votes
1
answer
432
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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 ...
- 4,985
14
votes
3
answers
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Determining Fermi energy in density functional theory
Fermi energy is affected by the temperature and whether the material is an insulator/semiconductor/metal, but how is the Fermi energy determined in DFT calculations and how reliable are the obtained ...
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