[DFTB-Plus-User] Si parameters for transport calculations

[Chee Jiansheng Jansen]

Dear All,

Does anyone know how do I obtain the Vogl sp3s*d parameters for Si, or how I may calculate them on my own? I am using Si nanostructures for transport calculations in the DFTB+NEGF code and the direct bandgap sp3 description of Si in the pbc, matsci and mio sets has become insufficient.

Thanks in advance,

Jansen Chee

Department of Chemical and Biomolecular Engineering
National University of Singapore
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