Questions tagged [band-structure]

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

10 questions with no upvoted or accepted answers
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11
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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 ...
9
votes
0answers
50 views

Is it possible to construct a tight binding matrix of high atomic layer thin film from the lower one?

Given a tight binding matrix of a thin film system with a few atomic layers, is it possible to construct a tight binding matrix of higher atomic layers thin film from the lower one? For example, I ...
8
votes
0answers
79 views

What are some types of topologically-relevant band degeneracies in contemporary 2D condensed matter research?

Cross-posted on Physics.SE. In the study of 2D condensed matter systems, I have seen several kinds of band degeneracies. I call 'bands' the eigenvalues to the time-independent Schrodinger equation, ...
7
votes
0answers
46 views

How to change the magnetization direction in Quantum ESPRESSO?

I have a magnetic crystal system. I want to calculate the total energy of the system if the magnetization direction is aligned in different directions such as [110], [010]. By default Quantum ESPRESSO ...
6
votes
0answers
35 views

I have calculated the band structure, DOS and Fermi surface for a crystal. How do I predict physical material properties from this information?

I study the CuCo$_2$S$_4$ crystal. I did some calculations with quantum espresso, now I have band structure, density of states and Fermi surface.I'm a beginner, your help will be very helpful. If you ...
6
votes
0answers
65 views

How to interpret density of states and band structure of a material?

I am new on the VASP platform, and have learned how to calculate any material's DOS and Band structure. However, I don't know how to interpret these properties. Can you recommend resources that ...
6
votes
0answers
60 views

Nanowire Band Structure using Siesta DFT

I'm working with the Siesta DFT software, and managed to reproduce the band structure of bulk Si without any issues. However, when trying the same with a Si nanowire, the band structure looks nowhere ...
4
votes
0answers
38 views

How to compare the band structure of a slab and a bulk phase primitive cell

I am trying to simulate the band structure of a slab, and compare it to the original band structure of the bulk phase. but I got confused when seeing the different K spaces between the slab model and ...
3
votes
0answers
60 views

The comparison of bandgap value of slab and bulk phase

I tried to calculate the bandgap of the TiO2-Rutile bulk phase, DFT(not +U) calculation shows the bandgap is about 1.8eV, which is roughly the same as the 1.78eV on the Material Project. When ...
1
vote
0answers
23 views

How would surface state affect the band gap value of semiconductors?

I am struggling to figure out the relationship between bandgap value and surface states. To my understanding, when considering the material that includes surface, there would be some surface states in ...