Questions tagged [2d-lattice]

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

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9
votes
1answer
253 views

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 ...
12
votes
1answer
109 views

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 ...
5
votes
1answer
58 views

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....
9
votes
1answer
94 views

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 ...
13
votes
3answers
296 views

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 ...
9
votes
1answer
217 views

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:...
8
votes
1answer
87 views

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 ...
7
votes
1answer
158 views

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?
8
votes
1answer
187 views

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 ...
17
votes
2answers
254 views

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 ...
20
votes
1answer
124 views

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. ...
8
votes
1answer
285 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 ...