Role of screening in the density functional applied to transition-metal defects in semiconductors

Ivády, Viktor and Abrikosov, I. A. and Janzén, E. and Gali, Ádám (2013) Role of screening in the density functional applied to transition-metal defects in semiconductors. PHYSICAL REVIEW B, 87 (20). ISSN 2469-9950

Preview

Text 1301.4126v2.pdf Available under License Creative Commons Attribution. Download (1MB) | Preview

Abstract

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 Koop- mans’ Theorem for every defect which is due to the self-interaction error in the functional in such cases. Restor- ing 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.

Actions (login required)

Edit Item