Questions tagged [fermi-energy]

Questions about or related to the Fermi energy.

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How do i determine the fermi energy for a band structure?

I have calculated the band structure of Bi (Structure: Rhomohedral, Geometry: Trigonal). I am unable to figure out how to determine the lowest of conduction and highest of valence band for a ...
37 views

Reference of Fermi energy in Quantum Espresso

I want to know what is the reference of Fermi energy calculated in scf run of Quantum Espresso.
• 453
128 views

Which software to model Fermi level position of graphene in an external electric field?

I want to model a graphene layer that is sandwiched in a pn junction under bias (the current flows orthogonal to the graphene layer). According to what I've found in literature graphene can be treated ...
• 61
1k views

Question about determining Fermi energy in Quantum espresso

I used QE to calculate DOS for hBN. I expect to get results as shown here. The behavior of the computed DOS is as expected but QE gives Fermi energy = 1.974 eV. So, when I plot DOS concerning E-Ef, ...
• 245
745 views

Fermi Energy in Band Structure

I am new to this field and after going through some tutorials I was making band structure diagram of Silicon as shown in figure below, and the Fermi energy I got from SCF calculation is 6.208 eV. ...
• 43
323 views

How to find the Fermi energy with highest occupied and lowest unoccupied level from a single nscf caculation using quantum espresso?

Is it possible to find the Fermi energy with highest occupied and lowest unoccupied level from a single nscf caculation using quantum espresso?
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365 views

How do I obtain CB and VB values from Quantum ESPRESSO?

Can someone explain to me please how am I supposed to get this: From this: I'm a little bit confused because in my calculations using Quantum ESPRESSO I found that: ...
• 2,209
119 views

Is it easier to obtain n-type TiO2 in reducing environment than in oxidizing environment?

In this paper "Role of Aluminum Doping in Anatase-to-Rutile Transformation from Thermodynamic View Point", the authors simulated different synthesis environment (either reducing or oxidizing)...
666 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 ...
• 2,087
102 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 ...
• 2,087
702 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 ...
786 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 ...
• 101
681 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,...
• 5,893
195 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 ...
• 1,124
955 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 ...
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