Typically, I will start from a small distance and increase the distance by an increment. And the choose the structure with the lowest energy
Wang Jinkai If we change the initial inter-layer distance as input in bi-layer semiconductors, will it cause any change in the optimized structure with the same relaxation parameters.
Divyanshu Mishra It should not change the final optimized structure. Technically you only do the distance increment to get a better starting position and have a faster relaxation calculations. I would normally start with experimental interlayer distance then do +/- increment from that. For example, with bilayer graphene, you can have the reference as the interlayer distance in graphite. If you have very nice supercomputers, you can just directly do the relaxation without the increment step.
Kurt Rojas Can we say that inter-layer distance will not affect results if we do an optimization process? It only affects the computation time?
Divyanshu Mishra Pretty much, unless its too large that it looks like two monolayers.
- Badges
- Science topic
- Similar topics
- Mathematics