4 votes
Accepted

Modelling 2D semiconductor heterostructures including one magnetic layer with QE

Regardless of the type of material, using small smearing often helps in the convergence procedure. However, there are some caveats to look for. Always make sure that the smearing value is neither too ...
Abdul Muhaymin's user avatar
2 votes
Accepted

How to stack graphene and hBN on top of each other?

Whenever you stack two or more materials with different cell parameter, you have to create a commensurate supercell. In most cases the supercell will not exactly commensurate with all the materials ...
Amir K's user avatar
  • 628

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