Questions tagged [band-structure]

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

9 questions with no upvoted or accepted answers
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How to find the projected Hamiltonian for lowest flat-band in general?

In [1], starting with the bosonic Hamiltonian (Eqn. 1) for the dice lattice model with half flux density (with Ahronov-Bohm phases incorporated), \begin{equation} H=-t\sum_{\langle j,\mu\rangle}(a^\...
8
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0answers
62 views

Band structure has unusual lines in the valence band using Quantum ESPRESSO

Currently, I am working on ZnO doped with nickel and cobalt. I performed the SCF, NCF, BANDS calculation and got the results, the calculation converges without any errors. After that I used BANDS.X to ...
7
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0answers
46 views

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

Cross-posted the question here: https://physics.stackexchange.com/q/633457/49107 In the study of 2D condensed matter systems, I have seen several kinds of band degeneracies. I call 'bands' the ...
7
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0answers
39 views

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

Give a tight binding matrix of a few atomic layer thin film system, is it possible to construct a tight binding matrix of higher atomic layers thin film from the lower one? For example, I have a 4 ...
7
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0answers
97 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
36 views

Band unfolding for magnetic systems

I'm trying to study the electronic structure of a 1D antiferromagnetic (in which the spin is associated with copper atoms) via spin-polarized calculations. The unit cell dimensions are provided below (...
6
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0answers
63 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
25 views

Construct a parity operator in TRIM

I want to calculate the band parity at some TRIM in Brillouin zone. Parity was defined as the eigenvalue of the inversion operator. My question is how to construct the matrix representation of the ...
5
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0answers
39 views

A doubt about extended dislocation

I wonder why this phenomenon occurs: "Unlike unextended screw dislocations, the extended screw dislocations define a specific slip plane, the {111} plane of the fault and it will be constrained ...