Material Science, Physics, Band Structure, Quantum Espresso, Density Functional Theory.
As an example, we consider the MoWS2 alloy. To find out about setting up and running a DFT calculation for a molecule or polymer, see the following: Tutorial on Density Functional Theory using GAMESS. For DFT studies of 1D nanomaterials such as carbon nanotubes and graphene nanoribbons, see the