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] |
License
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Note: The rights holder(s) for this work explicitly require that the attribution conditions of this license are enforced. Use in part or in whole of this data is permitted only under the condition that the scientific background of the Licensed Material will be cited in any publications arising from its use. The required references are specified in the README file and must be included in resulting works.
Download
| SK-files | chalc-0-1.tar.xz |
| STO coefficients | wfc.chalc-0-1.hsd |