1301.4126 (V. Ivády et al.)

The role of screening in the density functional applied on transition
metal defects in semiconductors    [PDF]

V. Ivády, I. A. Abrikosov, E. Janzén, A. Gali

We study selected transition metal related point defects in silicon and silicon carbide semiconductors by a range separated hybrid density functional (HSE06). We find that HSE06 does not fulfill the generalized Koopmans' Theorem for every defect which is due to the self-interaction error in the functional in such cases. Restoring the so-called generalized Koopmans' Condition with a simple correction in the functional can eliminate this error, and brings the calculated charge transition levels remarkably close to the experimental data as well as to the calculated quasi-particle levels from many-body perturbation theory.

View original: http://arxiv.org/abs/1301.4126