README

(c) 2017, Thomas Frauenheim, Universität Bremen
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SVN repository information:
---------------------------
$Id: README 3075 2008-11-11 17:47:38Z niehaus $
$URL: svn+ssh://svn/slako/tags/skful/rare-0-2/README $

This set has been developed for the simulation of rare earth defects in GaN
[PRB07, PHD07]. Tests and results can be found in [PSSC07, JPCA07], while a
proper validation of the set can be found in [PHD07].

Relevant Publications
---------------------

[PRB07]  Phys. Rev. B; 76; pp. 155128 (2007)
[PSSC07] Phys. Stat. Sol. (c); 5; pp. 2358 (2008)
[JPCA07] J. Phys. Chem. A.; 111; 5665 (2007)
[PHD07]  Simone Sanna, Ph.D Thesis, Univesitaet Paderborn (2007).

The set works quite well for the simulation of geometric and electronic
structure of the rare earth point defects in hexagonal GaN. The parameters are
intended to be used in the framework of the LDA+U implementation of DFTB.
The set is intended to be used for solid state simulations and not for
molecules. The reliability in the simulation of surfaces is to be verified.

Required references
-------------------
*-* [PRB07]