Questions tagged [band-structure]

Questions about the band structure of solids. Band theory forms the foundation of the understanding of all solid-state devices.

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How to calculate band gap alignment for different layers used in double perovskite solar cell?

I want to compare the electronic bands (VBM and CBM) of a double perovskite material with other layer using like transports both holes and electrons .I tried to calculate them, but the values I ...
KAMAL ASSIOUAN's user avatar
4 votes
1 answer
357 views

How to choose the best U value for studying the electronic properties?

I'm new to DFT+U and trying to understand how FeTiO3 works by looking at its electronic properties. But there's a big problem: when I use normal DFT, I can't get the w right band-gap value. How can I ...
Prasad's user avatar
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Spaces in Electronic band structure

I keep getting this whenever I try plotting the electronic band structure for CoRhMnGa on quantum Espresso, what could possibly cause the vertical spaces
Jeremiah Okotie's user avatar
5 votes
1 answer
123 views

Can a material be a conductor in one direction and a semiconductor in another direction?

I know that semiconductors have a band gap, and conductors have bands that cross the Fermi level. However, can a material have a band gap for certain $\vec k$ regions but bands cross the Fermi level ...
Vladislav Gladkikh's user avatar
6 votes
1 answer
114 views

Symmetries and band structure

I am currently trying to understand the relation between the symmetries of a crystal and its band structure. However, I am having a hard time figuring out how symmetries protect degeneracies in the ...
dyson's user avatar
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Understanding the Electronic Behavior of a Band Structure with Small Band Crossing

I would like to extend this question that I have asked before regarding semi-metallic characterisitc of a bandstructure. How can we describe the electronic behavior of a band structure in the attached ...
Jaafar Mehrez's user avatar
3 votes
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Where can I read about Valleytronics?

Where can I read about Valleytronics? Are there any good books or review papers or influential papers on this topic? The question was also posted at the Physics site.
Rich Hard Fine Man's user avatar
1 vote
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Is it possible to generate an input file for band structure calculations for multiple KPaths at once? [closed]

I need to generate an input file for band structure calculation along the following k path. how do I input the k path in the "bands.in" file? here, i need to calculate the band gap along all ...
Prasad's user avatar
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6 votes
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Determining the Nature of a Material's Band Structure: Metallic or Semi-Metallic?

I have obtained a band structure plot (see image below) for a crystalline material. The Fermi level is set at the zero energy level. Based on the band structure, I am uncertain whether the material ...
Jaafar Mehrez's user avatar
4 votes
0 answers
54 views

Noise in VASP Band Structure Generation with SOC

What could be the reason behind encountering noise at the starting point while using VASP with SOC for generating a band structure? Despite attempting various approaches such as increasing line ...
Basant Ali's user avatar
4 votes
1 answer
627 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. ...
karael's user avatar
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1 answer
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How to make an input file to run Bands account

so I'm carrying out the calculations for a glass structure, I've already calculated SCF, NSCF and DOS. However, I still need to calculate the Bands and I'm not very good at writing the scripts to run ...
Caroline Santos 's user avatar
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How to calculate kslice_b2 and kslice_b1 in wannierization?

How is reduced coordinates calculated in wannier90? examples 17- 18 , 29
aysha aftab's user avatar
6 votes
1 answer
168 views

About high-symmetry points in the first Brillouin zone of space group R-3m

I want to figure out the high-symmetry points in the first Brillouin zone of space group R-3m (166). For example, there are points K and M just like the bandstructure in this paper. But I can't figure ...
MathJacky's user avatar
2 votes
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When calculating DOS and band structures, do I still need to provide a regular mesh for MetaGGA functionals as in the case with hybrid functionals?

In VASP manual it is mentioned that the deorbitalized versions of SCAN and R2SCAN MetaGGA functionals do not depend on the kinetic energy density but instead on the Laplacian of the charge density. ...
khaledb99's user avatar
5 votes
3 answers
163 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: ...
Camilla's user avatar
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2 votes
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How to know if the band calculation result is correct? [closed]

I did a band calculation (I'll leave the input and output files below), but I don't know how to identify whether my result is right or wrong, can anyone help me? Arquivo.in ...
Caroline Santos 's user avatar
3 votes
2 answers
622 views

How to create an input file for band calculation

I need to calculate the bands of the structure I'm working on, can anyone tell me how I create the input file to calculate the bands?
Caroline Santos 's user avatar
1 vote
0 answers
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Indirect to direct bandgap transition in SUPERCELLS and band unfolding

In a related question: Indirect to direct band gap transition in SUPERCELLS it is illustrated that one just can't immediately tell from a supercell's bandstructure plot whether the bandgap is direct ...
Sha's user avatar
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1 answer
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Indirect to direct band gap transition in SUPERCELLS?

My compound under investigation are cubic and construct corresponding 2x2x2 supercell. Properties like optical and mechanical seem to be correct as expected. However a problem arises in their ...
Bernard's user avatar
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How can I improve the visualization of a band structure plot for a dense supercell?

I computed the band structure of my material's supercell using Quantum ESPRESSO,but the resulting plot appears to be densely populated with bands, like in the picture bellow: Could someone provide ...
Camilla's user avatar
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total spin (J-resolved) projected band structure with SOC

I have been asked by a colleague if it is possible to calculate the spin-projected band structure (with SOC) for a material he is studying. He referenced a paper Boschini et al. Sci. Reports 2015 - ...
Paul Fons's user avatar
5 votes
1 answer
96 views

Effect of carrier concentration on electrical conductivity

As per my understanding, the electrical conductivity of a material can be expected to increase with the increased carrier concentration. However, beyond a certain (extreme) point, the electrical ...
PBH's user avatar
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3 votes
1 answer
139 views

How to change color of bands in PyProcar?

I am using Pyprocar to plot my band structure. However I cannot change color even modified the 'color' parameter. I tried to change color of their examples referred to Fe band structure but did not ...
Tieyuan Bian's user avatar
2 votes
0 answers
33 views

Doping induced overall bandgap narrowing vs. bandgap narrowing achieved by localized doping induced level

Doping is an efficient strategy to narrow the bandgap of wide-bandgap metal oxides, in order to harvest more light. Let's consider the mechanism by which doping reduces the bandgap of a metal oxide ...
meTchaikovsky's user avatar
2 votes
1 answer
301 views

Problem with k-points with pw2wannier

I am calculating the band structure using HSE06 using wannier method. I have manage to perform the scf calculations and first processing of wannier.x to generate the .nnk file. but when I run the ...
Mubarak Yagoub's user avatar
6 votes
1 answer
87 views

Variation of Conduction band minimum and valence band maximum with applied strain in semconductors

I have been using the Deformation Potential theory to evaluate the electron scattering rates in nanomaterials. In each case, I was under the impression that the Conduction Band Minimum (CBM) and the ...
PBH's user avatar
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4 votes
0 answers
52 views

Compare FCC structure's DFT band result with ARPES data

FCC structure's crystal primitive cell is not cubic. However, when we use ARPES to measure a FCC crystal, we usually choose a cubic Brillouin zone, and the experiment's path is not the FCC primitive ...
Zihan's user avatar
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2 votes
0 answers
200 views

Compute band energies with respect to the vacuum level with QE

I want to calculate the band energies of a 2D material with respect to the vacuum level to normalize my band energies with Quantum Espresso. I found a post here, which was not really satisfying for me....
franz's user avatar
  • 297
1 vote
0 answers
42 views

band folding instead of unfolding [closed]

I'm wondering if there is any easy way to fold the band structure from unit cell BZ to supercell BZ. For example, I have a 2D rectangular lattice and its band structure along $\Gamma - X - Y - \Gamma$ ...
Xiaoming Wang's user avatar
3 votes
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94 views

Inconsistent band structure of bilayer graphene [closed]

Context I am performing band structure calculations for bilayer graphene using QE codes. I used X-crysden for the k-point mesh ...
Akash Saxena's user avatar
2 votes
0 answers
63 views

The Fermi level position does not match up with previous calculation

I have calculated the band structure of g-C3N4 monolayer using Quantum ESPRESSO (QE). The k-points i used was 4x4x1 and the cut-off energy of 60 Ry. First, I calculated it with the Generalized ...
J. Manopo's user avatar
  • 121
2 votes
0 answers
161 views

Graphene Band Structure with SIESTA [closed]

I am struggling with getting a correct band structure for even pristine graphene using SIESTA. The issue is almost certainly the K point path. My graphene sheet (128C atoms) isn't the traditional ...
Elie H's user avatar
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2 votes
1 answer
139 views

Why do we specifically need an SCF-generated charge density for calculating the density of states (DOS) and band structure?

Why do we specifically need an SCF-generated charge density for calculating the density of states (DOS) and band structure?
Trivaani Yadav's user avatar
-4 votes
1 answer
450 views

How may I make a slab surface to calculate a thin layer with Quantum ESPRESSO?

I want to know how to calculate the band structure and DOS of a thin layer of iron selenide in quantum espresso. How I can fix the input file? Is it different from Bulk matter or the same? Which ...
Boka Fikadu Banti's user avatar
7 votes
1 answer
160 views

Optimal Gaussian basis set for hydrogen atom in magnetic field

Copy from here https://mathematica.stackexchange.com/questions/285044/optimal-basis-set-of-gaussian-functions-for-describing-a-quantum-system This question arose during the discussion of the previous ...
Mam Mam's user avatar
  • 253
10 votes
1 answer
587 views

Difficulty in interpreting electronic band structures in solid state physics

My background is in ab initio calculations of atoms and molecules, and I consider myself to have a good understanding of the underlying quantum theory of electronic structure and electronic spectra ...
Szgoger's user avatar
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2 votes
0 answers
47 views

Antibonding, non-bonding or bonding hybridization [closed]

In case of CsSnI3 and CsGeI3 perovskites, the strong antibonding hybridization of Sn-s/Ge-s state with I-p state lies near to VBM of these materials. In this informative paper (P.No.13853, 14th line), ...
AbPhys's user avatar
  • 405
2 votes
1 answer
144 views

PyProcar bands plot error

I am new to using PyProcar and am getting the following error when trying to plot band-structure using it: Here is my input: ...
DAVID MOROCHO POGO's user avatar
7 votes
1 answer
839 views

Band Structure from EIGENVAL in VASP

So I am trying to plot the band structure from the EIGENVAL file produced by VASP. I wrote this Python code: ...
Mohamed's user avatar
  • 675
2 votes
0 answers
65 views

How to perform DFT+GW using a small number of points around high symmetry points? [closed]

I need to work out optical properties of TMDC-based structures. For this I need to get DFT+GW bandstructure around G (Г), K, Q (lambda) points. I tried to use BerkeleyGW for this, but it is too heavy ...
goroshek's user avatar
2 votes
0 answers
49 views

What's the meaning of a Hubbard term determined by repeated investigation? [closed]

In the paper bellow they used GGA+U to investigate the structural, electronic and optical properties of Ag- and Cu-doped ZnO. https://www.emerald.com/insight/content/doi/10.1108/MI-05-2022-0088/full/...
Camilla's user avatar
  • 2,049
3 votes
0 answers
47 views

Why do I get very intense picks when I use PBE0 with NC PP? [closed]

I used PBE0 to get projected density of states using norm-conserving pseudopotentials with Quantum ESPRESSO. I found very intense picks (scf -> projwfc ) compared to the ones that I found using ...
Camilla's user avatar
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2 votes
0 answers
103 views

How to determine high-symmetry points in case of PBE0 using Quantum ESPRESSO? [closed]

Normally when we use PBE-GGA as an approximation we can determine the high symmetry points in x coordinate from the output file of bands.x calculation . But in the ...
Camilla's user avatar
  • 2,049
5 votes
1 answer
831 views

Extracting band structure data using Boltztrap for Quantum ESPRESSO

I used PBE0 in my calculations using Quantum ESPRESSO . I have ran a scf calculation then I used Boltztrap by running the command btp2 -vv interpolate -m 3 ./ then <...
Camilla's user avatar
  • 2,049
3 votes
1 answer
192 views

How to add the scissor operator in Quantum ESPRESSO input?

I want to calculate the optical, transport and electronic properties of my material. GGA underestimate the bandgap. I tried GGA+U but the bandgap is still underestimated and also when I tried to use ...
Camilla's user avatar
  • 2,049
3 votes
0 answers
30 views

Issue with getting pw_bands output file for ws2 [closed]

After running the input pw_bands.in file execution is not stopping even after 10hrs , and the output is not updating anything further after 1 min of the output.
PAWAN KUMAR's user avatar
5 votes
1 answer
164 views

How to add a break into CASTEP k-point path

I am trying to produce a band structure for TiO2, with the cell file shown below: ...
Rory Ward's user avatar
  • 121
5 votes
1 answer
262 views

What is the number of bands in GPAW?

Silicon has 6 conduction bands of interest. In GPAW tutorials for the calculation of properties of silicon, the parameters nbands which is referred as the "...
Jellium mind's user avatar
3 votes
1 answer
64 views

Why can graphene nanoribbons be safely used as electrdes, despite having a finite band gap?

I was following the following this tutorial. As far as my understanding goes, one should use bulk-like metallic electrodes to avoid problems with screening and Fermi-level definition. Can someone ...
Laura's user avatar
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