Parameter set "chalc-0-1"
This special parametrization was used to investigate defects in chlacogenide glasses (amorphous As2S3) and extends the earlier parametrization of the As-S-H hyb-0-1 set by using d-orbitals on As. This was necessary in order to get a qualitative correct picture for overcoordinated As defects in these systems.
Warning: This set was not optimized for the calculation of reaction and binding energies. It delivers correct electronics and geometries and can be used for TD-DFTB calculations. A general validation wrt to molecules/surfaces/bulk was not performed.
Relevant publications
| [1] | S.I. Simdyankin, S.R. Elliott, T.A. Niehaus, and T. Frauenheim, in Computational Modeling and Simulation of Materials III , edited by P. Vincenzini, A. Lami, and F. Zerbetto (Techna Group s.r.l., Faenza, Italy, 2004) vol. A, pp. 149. |
| [2] | S.I. Simdyankin, S.R. Elliott, Z. Hajnal, T.A. Niehaus, and T. Frauenheim, Phys. Rev. B vol. 69, art.no. 144202, 2004. |
| [3] | S.I. Simdyankin, T.A. Niehaus, G. Natarajan, Th. Frauenheim, and S.R. Elliott, Phys. Rev. Lett. vol. 94, art.no. 086401, 2005. |
Publications to be cited
| As-S-H | [1] |
Required sets
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