Parameter set "pbc-0-1"
This set consists of mainly older Slater-Koster files with a focus on solid state systems [SiO,SiC]. The parameters might also be applicable for organic systems, but one usually would only expect a more qualitative accuracy. So use the "bio" set instead for bio molecules.
The silicon parameters are good for silicon clusters (using a sp basis only) [Silicon], while the same parameters with d-orbitals on Si are used for silica.
The fluorine parameters have been validated especially concerning the relative energetics of SiF_x and CF_x [Fluorine].
The iron parameters have been applied to structural and magnetic properties of iron clusters [Iron], but should also give reasonable results for bcc bulk iron.
Relevant publications
| [SiC] | E. Rauls, R. Gutierrez, J. Elsner, and Th. Frauenheim, Sol. State Comm. 111, 459 (1999). |
| [SiO] | C. Koehler, Z. Hajnal, P. Deak, Th. Frauenheim, S. Suhai, Phys. Rev. B 64, 085333 (2001). |
| [Silicon] | A. Sieck, Th. Frauenheim, and K. A. Jackson, phys. stat. sol. (b) 240, 537 (2003). |
| [Fluorine] | C. Koehler and Th. Frauenheim, Surf. Sci. 600, 453 (2006). |
| [Iron] | C. Koehler, G. Seifert and Th. Frauenheim, Chem. Phys. 309, 23 (2005). |
Publications to be cited
| Si - Si | A. Sieck, PhD. Thesis, University of Paderborn, 2000. |
| Si - O | [SiO] |
| F - (Si,O,N,C,H) | [Fluorine] |
| Fe - Fe | [Iron] |
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