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Role of screening in the density functional applied to transition-metal defects in semiconductors
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
Hungarian Academic Science, Hungary.
2013 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 87, no 20Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
American Physical Society , 2013. Vol. 87, no 20
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-93859DOI: 10.1103/PhysRevB.87.205201ISI: 000318521500002OAI: oai:DiVA.org:liu-93859DiVA: diva2:627352
Note

Funding Agencies|Swedish Foundation for Strategic Research||Swedish Research Council||Swedish Energy Agency||Swedish National Infrastructure for Computing|SNIC 011/04-8SNIC001-10-223|Knut & Alice Wallenberg Foundation||EU||European Science Foundation for Advanced Concepts in ab-initio Simulations of Materials||

Available from: 2013-06-11 Created: 2013-06-11 Last updated: 2017-12-06
In thesis
1. Development of theoretical approaches for post-silicon information processing
Open this publication in new window or tab >>Development of theoretical approaches for post-silicon information processing
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Despite knowing the fundamental equations in most of the physics research areas, still there is an unceasing need for theoretical method development, thanks to the more and more challenging problems addressed by the research community. The investigation of post-silicon, non-classical information processing is one of the new and rapidly developing areas that requires tremendous amount of theoretical support, new understanding, and accurate theoretical predictions. My thesis focuses on theoretical method development for solid-state quantum information processing, mainly in the field of point defect quantum bits (qubits) in silicon carbide (SiC) and diamond. Due to recent experimental breakthroughs in this field, there are diverse theoretical problems, ranging from functional development for accurate first principles description of point defects, through complete theoretical characterization of qubits, to the modeling and simulation of actual quantum information protocols, that are needed to be addressed. The included articles of this thesis cover the development of (i) hybrid-DFT+Vw approach for the first principles description of mixed correlated and uncorrelated systems, (ii) zero-field-splitting tensor calculation for solid-state quantum bit characterization, (iii) a comprehensive model for dynamic nuclear spin polarization of solid-state qubits in semiconductors, and (iv) group theoretical description of qubits and novel twodimensional materials for topologically protected states.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2016. 74 p.
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1792
National Category
Condensed Matter Physics Other Physics Topics Other Engineering and Technologies not elsewhere specified Computer Science Other Computer and Information Science
Identifiers
urn:nbn:se:liu:diva-131853 (URN)10.3384/diss.diva-131853 (DOI)9789176856826 (ISBN)
Public defence
2016-11-11, Plank, Fysikhuset, Campus Valla, Linköping, 10:15 (English)
Opponent
Supervisors
Funder
Knut and Alice Wallenberg Foundation
Available from: 2016-10-11 Created: 2016-10-11 Last updated: 2016-10-21Bibliographically approved

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