WFRF:(Ivády Viktor)
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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 03648naa a2200433 4500 | |
| 001 | oai:DiVA.org:liu-178129 | |
| 003 | SwePub | |
| 008 | 210804s2021 | |||||||||||000 ||eng| | |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-1781292 URI |
| 024 | 7 | a https://doi.org/10.1016/j.cpc.2021.1080912 DOI |
| 040 | a (SwePub)liu | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a ref2 swepub-contenttype |
| 072 | 7 | a art2 swepub-publicationtype |
| 100 | 1 | a Davidsson, Joel,d 1989-u Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten4 aut0 (Swepub:liu)joeda01 |
| 245 | 1 0 | a ADAQ :b Automatic workflows for magneto-optical properties of point defects in semiconductors |
| 264 | 1 | b Elsevier,c 2021 |
| 338 | a electronic2 rdacarrier | |
| 500 | a 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. | |
| 520 | a 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). | |
| 650 | 7 | a NATURVETENSKAPx Fysikx Den kondenserade materiens fysik0 (SwePub)103042 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Physical Sciencesx Condensed Matter Physics0 (SwePub)103042 hsv//eng |
| 653 | a Point defects | |
| 653 | a Semiconductors | |
| 653 | a Density functional theory | |
| 653 | a Photoluminescence | |
| 653 | a Automatic workflow | |
| 653 | a Python | |
| 700 | 1 | a Ivády, Viktor,d 1986-u Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten4 aut0 (Swepub:liu)vikiv58 |
| 700 | 1 | a Armiento, Rickard,d 1976-u Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten4 aut0 (Swepub:liu)ricar47 |
| 700 | 1 | a Abrikosov, Igor A.,c Professor,d 1965-u Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten4 aut0 (Swepub:liu)igoab43 |
| 710 | 2 | a Linköpings universitetb Teoretisk Fysik4 org |
| 773 | 0 | t Computer Physics Communicationsd : Elsevierg 269q 269x 0010-4655x 1879-2944 |
| 856 | 4 | u https://doi.org/10.1016/j.cpc.2021.108091y Fulltext |
| 856 | 4 | u https://liu.diva-portal.org/smash/get/diva2:1582787/FULLTEXT01.pdfx primaryx Raw objecty fulltext:print |
| 856 | 4 | u https://doi.org/10.1016/j.cpc.2021.108091 |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-178129 |
| 856 | 4 8 | u https://doi.org/10.1016/j.cpc.2021.108091 |
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