Questions tagged [brillouin-zone]
Questions about Brillouin zones.
19
questions
5
votes
0
answers
43
views
How to find the reduced coordinates of reciprocal lattice vector which defines the kslice plane in first brillouin zone?
I am trying to get the Fermi contour lines of an FCC crystal system. For this, I am trying to use the wannier90 program. I have already done the wannierzation part successfully. Now I am trying to get ...
11
votes
2
answers
99
views
Brillouin zone integration and delta function
Many BZ integrals of interest are related to the spectral function
$$
G(\omega) = \int_{BZ}\frac{F(\mathbf{k})d\mathbf{k}}{\omega - \omega(\mathbf{k}) + i\eta} \tag{1}
$$
where $\omega(\mathbf{k})$ ...
6
votes
1
answer
125
views
How could I fold a specific high symmetry point to the Gamma point?
How could I get the Brillouin Zone of 2*2 supercell? I tried to use see k-path website, but when I upload a supercell, it still generates the Brillouin Zone of the unit cell.
What I want to do is to ...
8
votes
1
answer
121
views
Generating a Gamma centered uniform k mesh in SIESTA DFT
The SIESTA DFT software provides to incorporate a Monkhorst-Pack k grid in DFT calculations. However to use the results with the BoltzTraP2 software, a Gamma centered k-grid with uniform distribution ...
7
votes
1
answer
130
views
Calculating the band structure of Bi2Se3 with spin-orbit coupling
I would like to simulate $\ce{Bi_2Se_3}$ using a DFT calculation on VASP. However, it seems I am not able to get a result; the electronic steps take $\sim \infty$ of time to complete. Here are the ...
15
votes
4
answers
1k
views
How to generate the high symmetry paths for band structure calculations?
Suppose I want to calculate the band structure of a material system along a specific high symmetry path in the Brillouin Zone. If the point group of the system is given, how can I easily compute the ...
6
votes
1
answer
54
views
How to choose half-Brillouin-zone (HBZ) in Fukui & Hatsugai's numerical scheme for the Z2 invariant?
EDIT: Please see my first comment on this question first.
In this paper, Fukui and Hatsugai present a numerical scheme for the calculation of the $\mathbb{Z}_2$ index that uses the following ...
11
votes
1
answer
124
views
Translating fractional coordinates resulting from conventional cell and primitive cell
I have calculated the band structure of some material where the unit cell was the conventional one (i.e. the lattice vectors are orthogonal). I'm trying now to calculate the same band structure only ...
9
votes
0
answers
166
views
How to do a Sampling on the boundary of Brillouin zone in VASP [closed]
I use VASP to do my DFT calculation. I have to do a self consistent calculation to generate my CHGCAR. I want to ask is there anyway to write the KPOINTS file to generate K-meshing grid which can ...
7
votes
0
answers
79
views
Construct a parity operator at a TRIM point? [closed]
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 ...
11
votes
1
answer
351
views
Number of KPOINTS in irreducible part of Brillouin zone
I want to investigate the comparison of Total Energy per cell with respect to the number of KPOINTS in the irreducible part of the Brillouin zone but I do not know ...
5
votes
2
answers
341
views
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
1
answer
529
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
2
answers
944
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 ...
13
votes
1
answer
563
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
0
answers
112
views
How can I draw the energy bands for the first and second zones of Brillouin? Is it conductor or insulator? [closed]
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 ...
14
votes
1
answer
184
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
1
answer
698
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
1
answer
2k
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 ...