Questions tagged [2d-lattice]

For questions related to 2-dimensional materials which are periodic, i.e. crystalline.

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21 votes
1 answer

Why can't I reproduce the behavior of an H-saturated graphene flake?

I'm trying to simulate a graphene flake with its edge C atoms saturated by H atoms, in a temperature ramp from 300 K to 1600 K, using LAMMPS and the AIREBO potential proposed by Stuart et al. in 2000. ...
17 votes
2 answers

Berry's curvature and magnetic moment in TMDCs

I am studying the transition metal dichalcogenides (TMDCs) and one of the applications that these materials have is their use in valleytronics. Valleytronics is related to the magnetic moment, Berry ...
15 votes
3 answers

When do I use the lattice parameters obtained computationally vs experimentally?

I have been trying to simulate the properties of Bi2Se3. But the lattice parameters given in Materials Project (which I believe is obtained computationally) is inconsistent with that of experimental ...
  • 1,521
12 votes
1 answer

How can I prove that a material is ferroelectric using DFT?

I would like to prove that a 2D material (Say ZnO) is ferroelectric. Since Ferroelectric materials are a subset of piezoelectric materials. How should I proceed to prove that the polarization is ...
  • 4,278
10 votes
1 answer

What's the past and future of 2D materials since graphene?

Since the discovery of graphene in 2004, two-dimensional (2D) materials have been a hot topic in the community of condensed matter physics, which can be considered as the candidate for next-generation ...
  • 14k
10 votes
1 answer

How to derive the k-path for monoclinic lattice structure?

Good afternoon all, My post is inquiring about the mathematical derivation behind the Monoclinic crystal structure (c axis unique). The Brillouin zone (BZ) I really would like to derive is shown below:...
9 votes
2 answers

Help understanding square root notation of supercell

I often see supercells and slabs explained like this: $2\sqrt{2} \times 6$ slab of $\ce{MoS2}$ (001) $\sqrt{2} \times \sqrt{2} \times 2$ supercell of $\ce{Y Ba(1−x)Sr(x)CuFeO5}$ (see here). Take $\...
9 votes
1 answer

Quantum ESPRESSO: parameter "assume_isolated": is it applicable to slabs?

I am studying atomic slabs which are periodic in 2 dimensions. Normally in the third dimension, I add a vacuum layer and use dipole correction to mimic proper boundary conditions. Recently I have ...
  • 300
8 votes
1 answer

Physical origin for higher bandgaps when going from bulk to few-layers

This is a trend that's observed in most materials that I've observed. When you go from bulk to monolayer, the bandgap of the material increases: this is true for commonly studied materials like ...
  • 2,336
8 votes
1 answer

When to use pseudohydrogens to passivate a slab?

I often see some papers that don't use pseudohydrogen passivating the slab's bottom side when doing DFT simulation on the metal oxide's surface, for example, the following description is from a paper ...
  • 1,843
8 votes
1 answer

Inversion symmetry in 2D materials

Transition metal dichalcogenides (TMDs) are composed of three atomic planes and often two atomic species: a metal and two chalcogens. The honeycomb, hexagonal lattice has three fold symmetry and can ...
8 votes
1 answer

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 ...
  • 19.3k
7 votes
1 answer

Why is VASP so popular for 2D materials?

I have seen that in many articles of 2D materials calculations that VASP is the most used one among DFT codes. Could please explain to me why?
  • 5,531
7 votes
1 answer

How to determine the more stable configuration between a flat and a buckled monolayer with DFT?

Using first principles methods (quantum espresso code) I would like to find if a monolayer of a material is flat or buckled. Using the van der Waals interaction in the calculation I found that the ...
6 votes
2 answers

POSCAR data file for a 2D system

I would like to understand how to calculate the band structure of the Graphene monolayer system using DFT. I am using VASP for material simulation. My question is how to write the crystal structure ...
6 votes
1 answer

How to construct thin film structure of desired thickness in quantum espresso?

I want to study the properties of thin films using DFT calculation. I have done the bulk crystal calculations in Quantum ESPRESSO but have no idea how can I construct the thin film of desired ...
  • 2,421
6 votes
0 answers

Straightforward formalism to get four sets of 2D hexagonal lattice vectors of fcc(111) planes that I can also cite?

I am simulating low energy electron diffraction (LEED) from a polyfaceted sample. Usually it's a single, well-defined flat crystalline surface. Since low energy electrons (below a few hundred eV) only ...
  • 1,974
5 votes
1 answer

How to separate the band structure of different materials in heterostructures using Quantum ESPRESSO?

So, I know that to calculate surface band structure of a material, you have to take its 2D system eg. single or few-layered. But, how to find the surface band structure in the case of heterostructures....
  • 1,521
4 votes
1 answer

Optical properties without LOPTICS tag

I have performed some calculations for a 2D-monolayer using VASP. I run DOS calculations without LOPTICS = .TRUE. I found that ...
  • 1,643
4 votes
1 answer

3D band structure plot

I am trying to plot 3D band structure of my system of interest. I have used Quantum Espresso software for calculating the band structure and plotted 2D band diagram. But from here I am unable to ...
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