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

2013/01/18 by Viktor Ivády, V. Ivády, Igor A. Abrikosov +5 · 52 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical physics #Chemistry #Computational chemistry #Condensed matter physics #Density functional theory #Hybrid functional #Materials science #Metallurgy #Optoelectronics #Perturbation theory (quantum mechanics) #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #Semiconductor #Silicon #Silicon carbide #Surface and Thin Film Phenomena #Transition metal #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.87.205201

published in Physical Review B 87(20) (American Physical Society)

arxiv created 2013/01/18 · openalex publication_date 2013/05/01 · arxiv updated 2015/05/22 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

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 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 quasiparticle levels from many-body perturbation theory.

Citations

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• Self-interaction correction to density-functional approximations for many-electron systems
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators

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