Parameter set "hyb-0-2"

This special parameterization was used to investigate Sulfur passivated GaAs surface reconstructions. It was also used to study the adsorption of PTCDA on GaAs, Silver and Silicon surfaces.

In contrast to hyb-0-1 this set can be used for TD-DFTB calculations (no validation has been done). The parameters are otherwise identical to hyb-0-1. Orbital-resolved SCC calculations are however NOT supported.

This set requires the parameter set mio-0-1.

Relevant publications

B. Szuecs et al., Appl.Surf.Sci. 212, 861 (2003)
B. Szuecs et al., Appl.Surf.Sci. 234, 173 (2004)

Publications to be cited


Required sets


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Slater-Koster fileshyb-0-2.tar.xz
Spin coupling constantshyb-0-2.spinw.txt

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