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- Davidsson, Joel,1989-Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten (author)
ADAQ : Automatic workflows for magneto-optical properties of point defects in semiconductors
- Article/chapterEnglish2021
Publisher, publication year, extent ...
- Elsevier,2021
- electronicrdacarrier
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- LIBRIS-ID:oai:DiVA.org:liu-178129
- https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-178129URI
- https://doi.org/10.1016/j.cpc.2021.108091DOI
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- Language:English
- Summary in:English
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Notes
- Funding agencies: This work was financially supported by the Knut and Alice Wallenberg Foundation through WBSQD2 project (Grant No. 2018.0071). Support from the Swedish Government Strategic Research Areas in Materials Science on Functional Materials at Linköping University (Faculty Grant SFO-Mat-LiU No. 2009-00971) and the Swedish e-Science Centre (SeRC) are gratefully acknowledged. VI acknowledges support from the MTA Premium Postdoctoral Research Program. RA acknowledges support from the Swedish Research Council (VR) Grant No. 2016-04810. The computations were enabled by resources provided by the Swedish National Infrastructure for Computing (SNIC) at NSC partially funded by the Swedish Research Council through grant agreement no. 2018-05973.
- Automatic Defect Analysis and Qualification (ADAQ) is a collection of automatic workflows developed for high-throughput simulations of magneto-optical properties of point defects in semiconductors. These workflows handle the vast number of defects by automating the processes to relax the unit cell of the host material, construct supercells, create point defect clusters, and execute calculations in both the electronic ground and excited states. The main outputs are the magneto-optical properties which include zero-phonon lines, zero-field splitting, and hyperfine coupling parameters. In addition, the formation energies are calculated. We demonstrate the capability of ADAQ by performing a complete characterization of the silicon vacancy in silicon carbide in the polytype 4H (4H-SiC).
Subject headings and genre
- NATURVETENSKAP Fysik Den kondenserade materiens fysik hsv//swe
- NATURAL SCIENCES Physical Sciences Condensed Matter Physics hsv//eng
- Point defects
- Semiconductors
- Density functional theory
- Photoluminescence
- Automatic workflow
- Python
Added entries (persons, corporate bodies, meetings, titles ...)
- Ivády, Viktor,1986-Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten(Swepub:liu)vikiv58 (author)
- Armiento, Rickard,1976-Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten(Swepub:liu)ricar47 (author)
- Abrikosov, Igor A.,Professor,1965-Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten(Swepub:liu)igoab43 (author)
- Linköpings universitetTeoretisk Fysik (creator_code:org_t)
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- In:Computer Physics Communications: Elsevier2690010-46551879-2944
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