Has anyone worked on characterization of composites by DFT on CASTEP??

01 January 2016 1 7K Report

I want to know how to determine if my combination of super cell is precise also how to check its lattice mismatch and work function

Guomin Hua

I think if you run the calculation on energy, you can estimate the lattice mismatch. but as for the work function, you have to cut a surface, then subtract the Fermi energy from the potential in vacuum layer.

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