Questions tagged [fermi-energy]

Questions about or related to the Fermi energy.

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14
votes
3answers
225 views

Determining Fermi energy in density functional theory

How is the Fermi energy determined in DFT calculations and how reliable are the obtained values? I know this is affected by the temperature and whether the material is an insulator/semiconductor/metal,...
9
votes
1answer
91 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 ...
8
votes
2answers
149 views

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 ...
8
votes
1answer
96 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,...
6
votes
1answer
366 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 ...
6
votes
1answer
52 views

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 ...
5
votes
1answer
70 views

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 ...
5
votes
0answers
84 views

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 ...