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Questions about Brillouin zones.

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6
votes
2answers
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Calculating the band structure with different unit cell

I have to do a electronic band structure calculation on a heterostructure using DFT calculation. First I do the calculation on each phase separately. I use a primitive unit cell to do the calculation ...
7
votes
1answer
138 views

k-points: Odd vs. Even

As mysterious as k-points are, why is there a cut-off for an odd and even k-mesh preference? On the VASP wiki page titled, "Number of k points and method for smearing", they say results when ...
11
votes
2answers
814 views

Is there an energy gap correction factor that needs to be used in DFT calculations?

I am a beginner and have performed the DFT calculation in Quantum ESPRESSO for calculation of the direct and indirect bandgap of Silicon. I found the indirect bandgap to be 0.6551 eV. Now, I have ...
12
votes
1answer
352 views

Si energy band values are not matching with literature values

I have performed the DFT calculation for Silicon in Quantum ESPRESO. I have tried to calculate the electronic band structure, the shape of wiggles of bands are mostly matching but the energy values ...
10
votes
0answers
73 views

How can I draw the energy bands for the first and second zones of Brillouin? Is it conductor or insulator?

I want to draw the energy ($E$) diagrams for a simple cubic cell of parameter $a$, where each atom provides two electrons for the almost free electron levels for planes [100], [110] and [111]. I ...
15
votes
1answer
137 views

conceptual problem about the energy band along the High symmetry point in the Brillouin zone

When we calculate the band structure of certain material, we only have to calculate the value along the high symmetry point which enclose the Irreducible Brillouin Zone. Why the information lie in the ...
8
votes
1answer
182 views

2D Brillouin zone generator

There are several pages where you can find scripts/simulations to generate the first Brillouin zone for square and hexagonal 2D lattices. I wonder if there is a tool to generate the Brillouin for ...
13
votes
1answer
598 views

Labeling of high symmetry points in Brillouin zone

A Brillouin zone is defined as a Wigner~Secitz primitive cell in the reciprocal lattice [1,2]. The construction of the first Brillouin zone for two different 2D lattices are shown below: The ...