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]


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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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