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Questions tagged [brillouin-zone]

Questions about Brillouin zones.

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Material for learning to use pymatgen?

I was looking for methods to generate the k-path for electronic band calculation in periodic solids. In the article below, the authors presented an algorithm they developed based on the Latimer–Munro (...
Camps's user avatar
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7 votes
1 answer
242 views

Is there any software or Python library for visualizing higher-order Brillouin Zones of standard lattices?

I am looking for a software or Python library to help me visualize higher-order Brillouin Zones (BZs) of standard lattices like FCC, BCC, etc. I have already plotted the first BZ of an FCC lattice ...
Puspendu Rana's user avatar
4 votes
0 answers
76 views

How to Obtain the Zak Phase in Symmetric one-dimensional (1D) Systems?

In a symmetric 1D system, the intrinsic topological orders are characterized by the total Zak phase ($\gamma$) summed over all occupied states$$\tag{1}\gamma=\sum_{n}^{}\gamma_n$$where $n$ is the band ...
Jaafar Mehrez's user avatar
5 votes
2 answers
159 views

ASE: How to plot the irreducible Brillouin zone and this bandpath from a bandpath object

I am using ASE (Atomic Simulation Environment) for theoretical chemistry and I see an option to plot the irreducible Brillouin zone and this bandpath but I can't figure out how. I'm not a programmer. ...
Samaray's user avatar
  • 61
2 votes
0 answers
49 views

BZ grid and susceptibility for numerical Pauli limit calculation

I am trying to calculate the Pauli limit for a superconducting material with Hamiltonian $H_0$ and an external magnetic field contribution $H_p$. I find the matsubara greens function as $\hat{G} = [i\...
gx824's user avatar
  • 21
6 votes
1 answer
244 views

About high-symmetry points in the first Brillouin zone of space group R-3m

I want to figure out the high-symmetry points in the first Brillouin zone of space group R-3m (166). For example, there are points K and M just like the bandstructure in this paper. But I can't figure ...
MathJacky's user avatar
3 votes
0 answers
32 views

Kslice in brillioun zone [closed]

Can anyone help me about the same issue. How to find reduced coordinate of reciprocal lattice vector which defines kslice in brillioun zone?
Ayesha Aftab's user avatar
6 votes
1 answer
99 views

Which DFT code allows 'nonuniform grids for Brillouin zone integration'?

In this Phys. Rev. B article, Chen, Salzbrenner & Monserrat provide a [n]onuniform grids for Brillouin zone integration and interpolation. According to them, they were able to accelerate the ...
Abdul Muhaymin -Free Palestine's user avatar
6 votes
1 answer
271 views

Confusion regarding specifying a k-point path for phonon dispersions/bandstructure plots

I have been trying to obtain a plot of the phonon dispersion of a BCC metal using Quantum Espresso. In the literature it seems that a commonly reported path is ...
aQuarkyName's user avatar
5 votes
1 answer
169 views

How to find which atoms/bonds contribute to the particular section of band structure?

In this paper, in the first sentence of page no.6723, the authors attribute a particular section of band structure (in momentum space) to the bonds/ atoms in real space. I would like to know methods ...
AbPhys's user avatar
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6 votes
0 answers
214 views

How to find the reduced coordinates of reciprocal lattice vector which defines the kslice plane in first brillouin zone? [closed]

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 ...
UJM's user avatar
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11 votes
2 answers
169 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 $\omega(\mathbf{k})$ ...
Xiaoming Wang's user avatar
8 votes
1 answer
524 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 ...
Jack's user avatar
  • 2,067
8 votes
1 answer
320 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 ...
PBH's user avatar
  • 2,653
8 votes
1 answer
587 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 ...
PHy's user avatar
  • 121
19 votes
4 answers
5k 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 ...
beginner's user avatar
  • 191
7 votes
1 answer
136 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 ...
TribalChief's user avatar
  • 2,361
14 votes
2 answers
426 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 ...
Ariel's user avatar
  • 141
9 votes
0 answers
372 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 ...
JensenPang's user avatar
  • 2,903
7 votes
0 answers
133 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 ...
JensenPang's user avatar
  • 2,903
11 votes
1 answer
777 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 ...
Shalini's user avatar
  • 1,615
5 votes
2 answers
999 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 ...
JensenPang's user avatar
  • 2,903
8 votes
1 answer
1k 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 ...
Hitanshu Sachania's user avatar
11 votes
2 answers
1k 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 ...
UJM's user avatar
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13 votes
1 answer
886 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 ...
UJM's user avatar
  • 2,621
10 votes
0 answers
170 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 ...
Carmen González's user avatar
15 votes
1 answer
315 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 ...
JensenPang's user avatar
  • 2,903
8 votes
1 answer
1k 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 ...
Camps's user avatar
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14 votes
1 answer
6k 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 ...
Camps's user avatar
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