Theoretical characterization of NV-like defects in 4H-SiC using ADAQ with SCAN and r2SCAN meta-GGA functionals
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2025-04-01 |
| Journal | Applied Physics Letters |
| Authors | Ghulam Abbas, Oscar Bulancea-Lindvall, Joel Davidsson, Rickard Armiento, Igor A. Abrikosov |
| Institutions | Linkƶping University, Eƶtvƶs LorƔnd University |
| Citations | 5 |
Abstract
Section titled āAbstractāKohn-Sham density functional theory is widely used for screening color centers in semiconductors. While the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation functional is efficient, its accuracy in describing defects is often not sufficient. The Heyd-Scuseria-Ernzerhof (HSE) functional is more accurate but computationally expensive, making it impractical for large-scale screening. This study evaluates the strongly constrained and appropriately normed (SCAN) family of meta-GGA functionals as potential alternatives to PBE for characterizing NV-like color centers in 4H-SiC using the Automatic Defect Analysis and Qualification (ADAQ) framework. We examine nitrogen, oxygen, fluorine, sulfur, and chlorine vacancies in 4H-SiC, focusing on applications in quantum technology. Our results show that SCAN and r2SCAN achieve a greater accuracy than PBE, approaching HSEās precision at a lower computational cost. This suggests that the SCAN family offers a practical improvement for screening new color centers, with computational demands similar to PBE.
Tech Support
Section titled āTech SupportāOriginal Source
Section titled āOriginal SourceāReferences
Section titled āReferencesā- 2013 - Quantum spintronics: Engineering and manipulating atom-like spins in semiconductors [Crossref]
- 2013 - Nanometre-scale thermometry in a living cell [Crossref]
- 2016 - Optical thermometry based on level anticrossing in silicon carbide [Crossref]
- 2010 - Quantum computing with defects [Crossref]
- 2017 - Characterization and formation of NV centers in 3C, 4H, and 6H SiC: An ab initio study [Crossref]
- 2017 - Identification of Si-vacancy related room-temperature qubits in 4H silicon carbide [Crossref]
- 2023 - Oxygen-vacancy defect in 4H-SiC as a near-infrared emitter: An ab initio study [Crossref]
- 2022 - Exhaustive characterization of modified Si vacancies in 4H-SiC [Crossref]
- 2024 - Discovery of atomic clock-like spin defects in simple oxides from first principles [Crossref]
- 2024 - Na in diamond: High spin defects revealed by the ADAQ high-throughput computational database [Crossref]