Theoretical characterization of NV-like defects in 4H-SiC using ADAQ with the SCAN and r2SCAN meta-GGA functionals
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arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866916564634173440 |
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| author | Abbas, Ghulam Bulancea-Lindvall, Oscar Davidsson, Joel Armiento, Rickard Abrikosov, Igor A. |
| author_facet | Abbas, Ghulam Bulancea-Lindvall, Oscar Davidsson, Joel Armiento, Rickard Abrikosov, Igor A. |
| contents | Kohn-Sham density functional theory (DFT) is widely used for screening color centers in semiconductors. While the Perdew-Burke-Ernzerhof (PBE) functional is efficient, it often lacks precision in describing defects. The Heyd-Scuseria-Ernzerhof (HSE) functional is more accurate but computationally expensive, making it impractical for large-scale screening. However, third-rung functionals of "Jacob's ladder" remain largely under explored in this context. 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 greater accuracy than PBE, approaching HSE's 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_07289 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Theoretical characterization of NV-like defects in 4H-SiC using ADAQ with the SCAN and r2SCAN meta-GGA functionals Abbas, Ghulam Bulancea-Lindvall, Oscar Davidsson, Joel Armiento, Rickard Abrikosov, Igor A. Materials Science Chemical Physics Kohn-Sham density functional theory (DFT) is widely used for screening color centers in semiconductors. While the Perdew-Burke-Ernzerhof (PBE) functional is efficient, it often lacks precision in describing defects. The Heyd-Scuseria-Ernzerhof (HSE) functional is more accurate but computationally expensive, making it impractical for large-scale screening. However, third-rung functionals of "Jacob's ladder" remain largely under explored in this context. 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 greater accuracy than PBE, approaching HSE's 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. |
| title | Theoretical characterization of NV-like defects in 4H-SiC using ADAQ with the SCAN and r2SCAN meta-GGA functionals |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2501.07289 |