Questions tagged [band-structure]

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

12 questions with no upvoted or accepted answers
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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
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0answers
133 views

transition dipole matrix element

When doing DFT calculations of periodic solids, from either $\mathbf{k \cdot p}$ perturbation theory or simply using the trick $\mathbf{r} \rightarrow i\partial_{\mathbf{k}}$, one can obtain $$ \...
8
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67 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
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63 views

Construct a parity operator at a TRIM point?

I want to calculate the band parity at some TRIM (time-reversal invariant momentum) point in Brillouin zone. Parity was defined as the eigenvalue of the inversion operator. My question is how to ...
7
votes
0answers
135 views

The gap was open when I was doing an HSE + SOC DFT calculation

I used VASP as my DFT software to do a calculation on an anti-perovskite crystal. I try to reproduce the band structure from literature which was calculated based on HSE + SOC calculation. Their ...
6
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0answers
28 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
106 views

Band Curvature looks like straight lines for (221) MoS2 Monolayer in Quantum ESPRESSO

In the band structure of (221) $\ce{MoS2}$ supercell, all the curvature are looking like straight lines. I cannot calculate band gap. ...
6
votes
0answers
96 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 was characterised by the Z2 index. And the Chern number was used characterised the ...
5
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0answers
39 views

Which software is suitable for visualizing the electron wavefunctions in a crystal?

I'd like to use the tight-binding model with a linear combination of atomic orbitals. It should show the full energy bands, as well as the spatial probability distribution for each eigenfunction of ...
5
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0answers
27 views

There are two different fermi energy calculated in the two steps(SC and NSC) of the calculation of band structure using VASP, which is correct one?

While calculating the band structure using VASP, we usually take two steps: one is about self-consistent run to get the right CHGCAR file; and the other is about non self-consistent calculation ...
5
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0answers
38 views

Constructing the symmetry operator from k.p Hamiltonian

I have a question regarding to how to construct an operator from k.p Hamiltonian. Maybe there are some problems in my understanding, I hope you can point me out and correct my description if I made ...
5
votes
0answers
48 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 ...