High-throughput identification of point defects in SiC
Abstract
There is a vast number of possible point defects that can exist in one material. Identifying which defect that best explains experimental observations is challenging and requires a lot of theoretical data. To produce this data, we performed high-throughput ab-initio calculations with ADAQ--a collection of automatic workflows that generates defects, screens for relevant properties such as formation energy and zero-phonon lines, fully calculates additional properties such as zero-field splitting and hyperfine coupling parameters for many different charge and spin states. We have created and screened 8355 single and double intrinsic defects in 4H-SiC. The results for these point defects show which defect type and configurations are the most stable, i.e., on the defect hull. In this presentation, we explore this database to highlight some interesting systems and explain experimental observations.
Knut and Alice Wallenberg Foundation through WBSQD2 project (Grant No. 2018.0071).The Swedish Government Strategic Research Areas in Materials Science on Functional Materials at Linköping University (Faculty Grant SFO-Mat-LiU No. 2009-00971).The Swedish e-Science Centre (SeRC).The MTA Premium Postdoctoral Research Program.The Swedish Research Council (VR) Grant No. 2016-04810.The Swedish National Infrastructure for Computing (SNIC) at NSC partially funded by the Swedish Research Council through Grant agreement no. 2018-05973.- Publication:
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APS March Meeting Abstracts
- Pub Date:
- March 2022
- Bibcode:
- 2022APS..MARG67012D