An efficient LDA+U based tight binding approach.
The functionals usually applied in DFT calculations have deficiencies in describing systems with strongly localized electrons such as transition metals or rare earth (RE) compounds. In this work, we present the self-consistent charge density based functional tight binding (SCC-DFTB) calculation scheme including LDA+U like potentials and apply it for the simulation of RE-doped GaN. DFTB parameters for the simulation of GaN and a selection of rare earth ions, where the f electrons were explicitly included in the valence, have been created. The results of the simulations were tested against experimental data (where present) and against various more sophisticated but computationally more costly DFT calculations. Our approach is found to correctly reproduce the geometry and the energetic of the studied systems.
Sanna
Simone
S
Theoretische Physik, Universität Paderborn, Warburger Strasse 100, D-33098 Paderborn, Germany. s.sanna@phys.upb.de
Hourahine
B
B
Gallauner
Th
T
Frauenheim
Th
T