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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 the volume energy loss function (VELF) using Quantum ESPRESSO?

How to calculate the volume energy loss function (VELF)? Could you please share with a simple example (with related input files, output files and/or plot)? Any relevant links would also be welcome.
Sak's user avatar
  • 969
3 votes
0 answers
26 views

Quantum ESPRESSO: how to calculate mobility?

How to calculate the mobility? Could you please share with a simple example (or simpler equation) to do this? Or in other words, if we have $E_g$, $E_F$, $P$, $V_{cell}$, $E_{vb,max}$, $E_{vb,min}$, $\...
Sak's user avatar
  • 969
4 votes
0 answers
33 views

MOF band structure with VASP

I am trying to calculate the band structure of a 2d material similar to a MOF: with VASP code. After calculating the Charge Density with a dense k-grid, I am using this path to calculate the band ...
Laura's user avatar
  • 1,267
7 votes
1 answer
168 views

Significant external pressure in non-SCF calculation results

I performed full structure optimisation (positions, cell volume and cell shape) using 15x15x3 k-mesh in VASP and safely assumed that the structure is reasonably relaxed as the external pressure found ~...
AbPhys's user avatar
  • 731
5 votes
0 answers
38 views

About alignment of 2D monolayer band structures

I need to do the alignment of band structures of one 2D monolayer. I have created some vacancies in the 2D monolayer using VASP and calculated the band gap values (GGA) corresponding to different ...
Poonam Sharma's user avatar
4 votes
0 answers
58 views

Diagnosing faulty bands calculation

Using QE v6.7, I computed the bands structure of CsPbI3 and I am not happy with the results. The Problem While performing the nscf calculation I kept getting the ...
R Walser's user avatar
  • 367
4 votes
1 answer
64 views

Exploring Electronic Properties: Density of States (DOS) and Band Structure Analysis with Gnuplot?

How can one plot Density of States (DOS) and Band Structure using Gnuplot, and could you provide a sample script to accomplish this task effectively?
Farah Shehzadi's user avatar
6 votes
1 answer
56 views

VASP & Q.E - Crossing in the band structure in Weyl (nodes) and Dirac materials

I was doing some calculations involving Selenium (my advisor gave me this "task" as training. I'm an undergraduate student.), which exposes the Weyl nodes in its band structure, and I tried ...
Gabriel Elyas's user avatar
6 votes
2 answers
61 views

Exploring Band Structure and Density of States Visualization Tools for VASP Calculations

I'm currently working with VASP and need recommendations for the best tools to effectively plot band structures and density of states obtained from VASP calculations. Could you please share your ...
Farah Shehzadi's user avatar
4 votes
0 answers
21 views

bandstructure calculation of two-dimensional ferrovalley (RuClBr) in quantum espresso

We try to calculate bandstructure of single layer RuClBr reported in fig.4 of 'https://pubs.rsc.org/en/content/articlelanding/2016/pq/d3nr00346a/unauth'. But our obtained bandstructure is not similar ...
manouchehr's user avatar
3 votes
0 answers
45 views

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
386 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
  • 101
0 votes
0 answers
30 views

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
124 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
7 votes
1 answer
156 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
  • 71
1 vote
0 answers
34 views

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
4 votes
0 answers
39 views

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
0 answers
78 views

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
  • 101
6 votes
1 answer
117 views

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
61 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
665 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
  • 43
3 votes
1 answer
164 views

How to create an input file to run band structure calculation in Quantum ESPRESSO?

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
3 votes
0 answers
27 views

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
209 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
0 answers
92 views

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
228 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
  • 2,159
2 votes
0 answers
50 views

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
907 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
54 views

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
  • 490
5 votes
1 answer
104 views

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
  • 51
4 votes
0 answers
69 views

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
  • 2,159
3 votes
0 answers
29 views

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
112 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
  • 2,653
4 votes
1 answer
179 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
36 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
400 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
90 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
  • 2,653
4 votes
0 answers
54 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
  • 41
2 votes
0 answers
236 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
43 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
0 answers
101 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
74 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
188 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
  • 1,412
3 votes
1 answer
150 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
555 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
171 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
627 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
  • 624
2 votes
0 answers
55 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
  • 731
2 votes
1 answer
171 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
8 votes
1 answer
1k 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
  • 695

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