onr:"swepub:oai:DiVA.org:liu-178129"
Search: onr:"swepub:oai:DiVA.org:liu-178129" > ADAQ :
- 1 of 1
- Previous record
- Next record
- To hitlist
ADAQ : Automatic workflows for magneto-optical properties of point defects in semiconductors
-
- Davidsson, Joel, 1989- (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
-
- Ivády, Viktor, 1986- (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
-
- Armiento, Rickard, 1976- (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
- show more...
- show less...
- (creator_code:org_t)
- Elsevier, 2021
- 2021
- English.
- In: Computer Physics Communications. - : Elsevier. - 0010-4655 .- 1879-2944. ; 269
- Journal article (peer-reviewed)
Abstract
Subject headings
Close
- 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
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- Point defects
- Semiconductors
- Density functional theory
- Photoluminescence
- Automatic workflow
- Python
Publication and Content Type
- ref (subject category)
- art (subject category)
Find in a library
- Computer Physics Communications (Search for host publication in LIBRIS)
To the university's database
- 1 of 1
- Previous record
- Next record
- To hitlist
Find more in SwePub
- By the author/editor
- Davidsson, Joel, ...
- Ivády, Viktor, 1 ...
- Armiento, Rickar ...
- Abrikosov, Igor ...
- About the subject
-
- NATURAL SCIENCES
- NATURAL SCIENCES
- and Physical Science ...
- and Condensed Matter ...
- Articles in the publication
- Computer Physics ...
- By the university
- Linköping University
Search outside SwePub
- Extend your search to:
- Google Book Search
- Google Scholar
Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.
- Copyright © LIBRIS - National Library Systems
- LIBRIS.kb.se
