Questions tagged [brillouin-zone]
Questions about Brillouin zones.
16
questions
6
votes
1answer
96 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
1answer
80 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 ...
13
votes
3answers
552 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
1answer
43 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
1answer
95 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
0answers
122 views
How to do a Sampling on the boundary of Brillouin zone in VASP
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
0answers
60 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 ...
11
votes
1answer
269 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
2answers
212 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
1answer
308 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
882 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
473 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
90 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
1answer
155 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
501 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
1k 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 ...