Mercurial > repos > muon-spectroscopy-computational-project > pm_dftb_opt

(c) 2017, Thomas Frauenheim, Universität Bremen
All rights reserved

This work is licensed under the Creative Commons Attribution-ShareAlike 4.0
International License. To view a copy of this license, consult the LICENSE file
or visit http://creativecommons.org/licenses/by-sa/4.0/ .

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 this file and must be included in resulting works.


Description
-----------

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
---------------------
To many to give here one by one. In summary:

- all publications since 1999 of the Frauenheim group dealing with SiC bulk,
  especially: Rauls, E. and Gutierrez, R. and Elsner, J. and Frauenheim, Th.,
  Stoichiometric and Non-Stoichiometric (10-10) and (11-20) surfaces in
  {2H-SiC}: a theoretical study, Sol. State Comm., p. 459, vol. 111
  (1999)
- [SiO]: all publications of the Frauenheim group dealing with SiO polymorphs,
  especially Koehler, C. and Hajnal, Z. and Deak, P. and Frauenheim,
  Th. and Suhai, S.. Theoretical investigation of carbon defects and
  diffusion in alpha-quartz. Phys. Rev. B, 64:085333, 2001.
- [Silicon]: A. Sieck and Th. Frauenheim and K. A. Jackson
  phys. stat. sol. (b), p. 537, year 2003, vol. 240
- [Fluorine]: Koehler, C. and Frauenheim, T.. Molecular dynamics simulations of
  CFx (x=2,3) molecules at Si3N4 and SiO2 surfaces. Surf. Sci., 600:453,
  2006.
- [Iron]: Koehler, C. and Seifert, G. and Frauenheim, T..
  Density-Functional based calculations for Fe(n), (n<=32). Chem.
  Phys., 309:23, 2005.

Required references
-------------------
Si-Si: 	A. Sieck, PhD. Thesis, University of Paderborn, 2000.
       	http://ubdata.uni-paderborn.de/ediss/06/2000/sieck/
Si-O:   [SiO]
F-*: 	[Fluorine]
Fe-Fe:	[Iron]

* stands for all available elements in this set
author	muon-spectroscopy-computational-project
date	Fri, 03 Feb 2023 15:39:23 +0000
parents	43fb752fc295
children