Unanswered Questions
37 questions with no upvoted or accepted answers
17
votes
0
answers
415
views
Calculating the Chern number on a 2D surface of a 3D insulator
I want to calculate the Chern number of a surface of 3D time reversal insulator. I know the 3D topological insulator is characterized by the Z2 index annd that the Chern number can be used to ...
- 15.9k
5
votes
0
answers
41
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 ...
- 415
5
votes
0
answers
191
views
Fermi level for g-C3N4 monolayer from Quantum Espresso does not match up with previous literature
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 ...
- 20.1k
4
votes
0
answers
57
views
How to unfold band structure of supercell in Quantum Espresso for noncollinear case?
I am using from Quantum Espresso to calculate band structure of supercells. In order to compare the band structures of supercell (including defects) to that of unitcell, I need to unfold the band ...
- 181
4
votes
0
answers
48
views
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.
4
votes
0
answers
63
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 ...
- 1,453
4
votes
0
answers
237
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 ...
- 457
4
votes
0
answers
28
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 ...
4
votes
0
answers
41
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.
- 4,881
4
votes
0
answers
100
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 ...
- 3,770
4
votes
0
answers
76
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 ...
- 2,209
4
votes
0
answers
61
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 ...
- 156
3
votes
0
answers
29
views
How to determine the direct band gap for a semi-metal (bismuth) in Quantum Espresso/BURAI Interface
I have run the Self-Consistent Field calculations and found the highest unoccupied and lowest unoccupied energy level for Bismuth (hR2) crystal structure. Now, bismuth is a semi metal with Fermi level ...
- 24.2k
3
votes
0
answers
23
views
How to Analyze the Effect of a Dopant Atom on the Band Gap Using Supercell and Band Structure Calculations?
I want to study the impact of a dopant atom on the band gap of a material.
For a 2x1x1 supercell, is it necessary to perform band unfolding especially when I study the undoped in a similar super cell?
- 31
3
votes
0
answers
36
views
How to correctly set the high-symmetry point path block when there are breakpoints in the recommended path?
I watched Dr. Mohan's tutorial video, and the settings he provided are as follows:
...
- 31