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 ...
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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.
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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 ...
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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, ...
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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.
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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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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:
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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)...
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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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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 ...
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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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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 ...
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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,...
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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 ...
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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 ...
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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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