[DFTB-Plus-User] Si parameters for transport calculations
balint.aradi at bccms.uni-bremen.de
Mon Aug 19 09:22:01 CEST 2013
Dear Jansen Chee,
> 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.
There is some ongoing work on getting Si with proper conduction band,
but it is hard to predict, when it reaches the state that it can be
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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