Questions tagged [2d-lattice]

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

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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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6 votes
1 answer
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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 ...
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8 votes
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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 ...
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4 votes
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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 ...
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9 votes
2 answers
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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 $\...
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6 votes
0 answers
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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 ...
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6 votes
2 answers
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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 ...
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7 votes
1 answer
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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 ...
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10 votes
1 answer
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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 ...
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12 votes
1 answer
404 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 ...
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5 votes
1 answer
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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....
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9 votes
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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 ...
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15 votes
3 answers
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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 ...
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10 votes
1 answer
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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:...
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8 votes
1 answer
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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 ...
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7 votes
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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?
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8 votes
1 answer
540 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 ...
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17 votes
2 answers
330 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 ...
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21 votes
1 answer
152 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. ...
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8 votes
1 answer
755 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 ...
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