Questions tagged [heterostructures]
For questions about heterostructures.
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I need molecular dynamics simulations input file for hexagonal heterostructures in quantum espresso [closed]
I m a material science student of PhD and search alot and make some input files for AIMD simulation but I didn't get the best output if anyone have the input file please provide me
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Modelling 2D semiconductor heterostructures including one magnetic layer with QE
I want to compute the electronic structure of a heterostructure composed of two 2D monolayers. I am stacking a TMD monolayer on top of a magnetic 2D monolayer. Both of them are semiconductors.
Do I ...
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How to stack graphene and hBN on top of each other?
I read in papers (e.g. link) about AA stacking, where C atoms are above the B and N atoms, and AB stacking where one C atom is above the N or B atom, while the other C atom is above the h-BN hexagon.
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Hubbard U value on LaAlO3/SrTiO3 interface [closed]
I want to do a GGA+U calculation on the LaAlO3/SrTiO3 heterostructure to study the 2DEG formed at the interface. In all the references I came across they used U around 4eV-6eV on Ti 3d orbitals, I'm ...
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How to rotate layer of heterostructure and save it to fractional coordinate using VESTA? [closed]
I'm building multilayer structure. I build the heterostructure importing the the to phase of structure in VESTA
File -> New structure -> Phase -> Import
...
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How to resolve "Error in Cholesky factorisation in cdiag" in SIESTA?
I have worked with the SIESTA code last 2 years. Recently, I faced some errors Error in Cholesky factorisation in cdiag during graphene-BC3 heterostructure ...
10
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Recommendation of open source software that could build Heterostructure models visually?
I am looking for open-source software that could help me to build Heterostructure models visually, I've been working with BIOVIA Materials Studio before, but I got no valid license now, so I'd like to ...
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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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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 ...
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Electron Affinity of Semiconductors via DFT
Can we calculate electron affinity of a semiconductor (e.g., for Si) using density functional theory calculations in VASP? Which calculations are needed to compute electron affinity and band offsets?
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How to create an effective INCAR setting in VASP for a heterostructure calculation？
I am a beginner using VASP to do material modeling. I have made a heterostructure model written in the form of a POSCAR file. But the supercell is too big (it contains 60 atoms) so that the ...
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Creating a heterostructure in VESTA
I have two different crystal structure and I want to create a heterostructure but the problem is that the shape of their unit cell is different. I know how to combine them if their unit cell are same. ...
- 2,793
11
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3
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How to determine whether we can put two semiconductor thin film together?
I am beginner of material modelling that's why my question may be basic and I have no direction. If we want to see whether two crystal layer(semiconductor) can be put together, can the DFT calculation ...
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What are good references to learn how to model heterostructures using DFT? [closed]
I am interested in modeling heterostructures using DFT. What are some good references to start learning?
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