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0answers
8 views

How to model a nonperiodic supercell as a periodic one?

Some researchers use Hydrogen atom termination, to model a non periodic finite sized 2D and 1D structures as periodic one. How far this approach is useful in predicting the properties of periodic ...
1
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1answer
175 views

DFT for bandstructure

Density Functional Theory (DFT) is not appropriate in predicting the band gap of the materials. However, which functional gives close value to the experimentally observed band gap of semiconductors? ...