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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Armiento, Rickard
Linköping University
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (7/7 displayed)
- 2021Phase Transformation and Superstructure Formation in (Ti0.5, Mg0.5)N Thin Films through High-Temperature Annealingcitations
- 2020ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductorscitations
- 2018Theoretical study of phase stability, crystal and electronic structure of MeMgN2 (Me = Ti, Zr, Hf) compoundscitations
- 2018First principles predictions of magneto-optical data for semiconductor point defect identification: the case of divacancy defects in 4H-SiCcitations
- 2014High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stabilitycitations
- 2014Band structure engineering through orbital interaction for enhanced thermoelectric power factorcitations
- 2003How to Tell an Atom From an Electron Gas : A Semi-Local Index of Density Inhomogeneity
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document
ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors
Abstract
Automatic Defect Analysis and Qualification (ADAQ) is a collection of automatic workflows developed for high-throughput simulations of magneto-optical properties of point defect 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).