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NV-like Defects More Common Than Four-Leaf Clovers: A Perspective on High-Throughput Point Defect Data

Joel Davidsson

TL;DR

This work uses high-throughput defect data (ADAQ) to quantify how common NV-like defects are across 33 materials, showing that such defects are more frequent than rare color centers like four-leaf clovers. It details the HT workflow, including symmetry-driven defect generation, ΔSCF excitations, and a defect-hull framework to assess stability, revealing 287 NV-like candidates (≈180 unique) and diverse hosts beyond diamond. The study demonstrates that NV-like properties arise in oxides (CaO, MgO) and other hosts, outlines strict and relaxed search criteria, and analyzes trends across the periodic table, while highlighting limitations of PBE and the need for improved methods (e.g., HSE, symmetry analysis). The findings underscore a significant opportunity to expand the defect landscape for quantum technologies and call for integrated theoretical-experimental pipelines and public data sharing to accelerate discovery and realization of NV-like centers.

Abstract

Point defects for quantum technologies is an emerging research area, with the nitrogen-vacancy (NV) center in diamond at the forefront. However, how rare are defects with NV-like properties? In this perspective, I highlight the results of NV-like defects across 33 different materials, revealing that they are more common than finding four-leaf clovers. I also discuss expanding the search criteria to identify other defects relevant to quantum technologies. Utilizing point defect databases will be instrumental in assisting researchers in discovering previously unexplored defects suitable for quantum technologies.

NV-like Defects More Common Than Four-Leaf Clovers: A Perspective on High-Throughput Point Defect Data

TL;DR

This work uses high-throughput defect data (ADAQ) to quantify how common NV-like defects are across 33 materials, showing that such defects are more frequent than rare color centers like four-leaf clovers. It details the HT workflow, including symmetry-driven defect generation, ΔSCF excitations, and a defect-hull framework to assess stability, revealing 287 NV-like candidates (≈180 unique) and diverse hosts beyond diamond. The study demonstrates that NV-like properties arise in oxides (CaO, MgO) and other hosts, outlines strict and relaxed search criteria, and analyzes trends across the periodic table, while highlighting limitations of PBE and the need for improved methods (e.g., HSE, symmetry analysis). The findings underscore a significant opportunity to expand the defect landscape for quantum technologies and call for integrated theoretical-experimental pipelines and public data sharing to accelerate discovery and realization of NV-like centers.

Abstract

Point defects for quantum technologies is an emerging research area, with the nitrogen-vacancy (NV) center in diamond at the forefront. However, how rare are defects with NV-like properties? In this perspective, I highlight the results of NV-like defects across 33 different materials, revealing that they are more common than finding four-leaf clovers. I also discuss expanding the search criteria to identify other defects relevant to quantum technologies. Utilizing point defect databases will be instrumental in assisting researchers in discovering previously unexplored defects suitable for quantum technologies.

Paper Structure

This paper contains 16 sections, 2 figures, 3 tables.

Table of Contents

  1. Introduction
  2. ADAQ
  3. Defect Hull
  4. Known Defects
  5. NV-like Defects
  6. Hosts
  7. Search Criteria
  8. Defects
  9. Trends
  10. Other Searches
  11. Defect hull
  12. Spin
  13. Readout
  14. Improving the Data
  15. Symmetry Analysis
  16. ...and 1 more sections

Figures (2)

  • Figure 1: ADAQ (PBE) results for defects that fulfill the search criteria. Near the center, a point shows the experimental characteristics of the NV center. The corners of the marker indicate the stable ground state; for instance, a triangle represents a triplet ground state. The size of each marker corresponds to the radiative lifetime (larger markers correspond to faster rates), while the opacity reflects the Debye-Waller factor. $V$ represents vacancy. Guidelines follow 1/ZPL curves thesis. The inset shows Frenkel pairs ($\mathrm{Int_{Na}V_C}$) that relaxed into the Na substitutional ($\mathrm{Na_C}$).
  • Figure 2: Trends of NV-like defects across the periodic table are represented as follows: defects in diamond are marked in black, defects in SiC in green, CaO in blue, and MgO in red. Defects in MgS, SrS, and SrO are marked in yellow. Dashed lines represent defects with uncertain trends.