Parameter set "pbc-0-3"

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.

This version is a bugfix version of the pbc-0-2 set, fixing a format incompatibility detected by recent DFTB+ releases. The change does not have any influence on the physical quantities calculated with the set.

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]

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.

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Slater-Koster filespbc-0-3.tar.xz
Spin coupling constantspbc-0-3.spinw.txt
STO coefficientswfc.pbc-0-3.hsd
STO coefficients (with d orbital for Si)wfc.pbc-0-3.Sid.hsd

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