Parameter set "rare-0-2"

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].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.

Warning: This set includes f-functions and is only functional with the DFTB+ implementation of DFTB.

This set is a bugfix version of rare-0-1 which contained some format errors in the SK-files with f-orbitals.

Relevant publications

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

Publications to be cited



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