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6CCVD Research

The application of the SCAN density functional to color centers in diamond

At a Glance

Section titled ā€œAt a Glanceā€
MetadataDetails
Publication Date2023-08-28
JournalThe Journal of Chemical Physics
AuthorsM. Maciaszek, Vytautas Žalandauskas, Rokas Silkinis, Audrius Alkauskas, Lukas Razinkovas
InstitutionsWarsaw University of Technology, Center for Physical Sciences and Technology
Citations15

Abstract

Section titled ā€œAbstractā€

Detailed characterization of deep-level color centers requires understanding their electronic and atomic structure, which is most commonly investigated utilizing the Kohn-Sham density functional theory. Standard semilocal functionals based on the generalized gradient approximation (GGA) are inclined toward an imprecise quantitative description of defectsā€™ electronic structure. Hybrid functionals provide an improved prediction of electronic properties, albeit at a much higher computational cost. In this work, we test the newly developed Strongly Constrained and Appropriately Normed (SCAN) family of meta-GGA density functionals for selected color centers in diamond. In particular, we study nitrogen-, silicon-, germanium-, and tin-vacancy centers that have been recently investigated for their use in quantum technological applications. We show that SCAN and its derivatives, the rSCAN and r2SCAN functionals, significantly improve the calculated energies of optical transitions within the delta-self-consistent-field approach, almost reaching the accuracy of the hybrid Heyd-Scuseria-Ernzerhof (HSE) functional. In the case of the NVāˆ’ center, we also show that the SCAN family of functionals improves the description of the adiabatic potential energy surfaces compared to both GGA and hybrid functionals, improving calculated luminescence lineshapes. As a result of these findings, we recommend using the SCAN family of functionals as a promising alternative for studying color centers in solids.

Tech Support

Section titled ā€œTech Supportā€

Original Source

Section titled ā€œOriginal Sourceā€

References

Section titled ā€œReferencesā€
  1. 2004 - Electronic Structure: Basic Theory and Practical Methods
  2. 1996 - Generalized gradient approximation made simple [Crossref]
  3. 2003 - Hybrid functionals based on a screened Coulomb potential [Crossref]
  4. 2006 - Influence of the exchange screening parameter on the performance of screened hybrid functionals [Crossref]
  5. 1996 - Rationale for mixing exact exchange with density functional approximations [Crossref]
  6. 1999 - Toward reliable density functional methods without adjustable parameters: The PBE0 model [Crossref]
  7. 1983 - Physical content of the exact Kohn-Sham orbital energies: Band gaps and derivative discontinuities [Crossref]
  8. 2016 - Predicting band gaps with hybrid density functionals [Crossref]
  9. 2021 - ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors [Crossref]
  10. 2022 - Quantum point defects in 2D materialsā€”The QPOD database [Crossref]

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