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Large-scale ab initio molecular dynamics for assessing stabilities of near-surface NV centers

At a Glance

Section titled ā€œAt a Glanceā€
MetadataDetails
Publication Date2025-04-28
JournalApplied Physics Letters
AuthorsKamal Sharkas, Gabriel S. Phun, Sohag Biswas, Bryan M. Wong
InstitutionsUniversity of California, Riverside
Citations2

Abstract

Section titled ā€œAbstractā€

Near-surface nitrogen vacancy (NV) centers are promising candidate materials for quantum sensors, but their properties have not been examined as thoroughly compared to their bulk counterparts. To shed mechanistic insight into their electronic properties and stabilities, we present the first ab initio molecular dynamics study and quantum mechanical analysis of these near-surface NV center configurations. Our ab initio calculations predict that NV centers near the 111 surface are more energetically stable than defects located deeper in the diamond structure. Moreover, our ab initio molecular dynamics calculations indicate that these near-surface NV centers are stable at temperatures as high as 1000 Ā°C. Our results are complemented by Crystal Orbital Hamilton Population analyses and calculations of other low-lying electronic-excited states to quantify the electronic properties and stabilities of these structures that could form the materials used in next-generation quantum sensors.

Tech Support

Section titled ā€œTech Supportā€

Original Source

Section titled ā€œOriginal Sourceā€

References

Section titled ā€œReferencesā€
  1. 2008 - Nanoscale imaging magnetometry with diamond spins under ambient conditions [Crossref]
  2. 2014 - Magnetometry with nitrogen-vacancy defects in diamond [Crossref]
  3. 2013 - Nuclear magnetic resonance spectroscopy on a (5-nanometer)3 sample volume [Crossref]
  4. 2000 - The physical implementation of quantum computation [Crossref]
  5. 2017 - Quantum sensing [Crossref]
  6. 2019 - Coherent quantum control of nitrogen-vacancy center spins near 1000 Kelvin [Crossref]
  7. 2019 - Ultra-long coherence times amongst room-temperature solid-state spins [Crossref]
  8. 2013 - Solid-state electronic spin coherence time approaching one second [Crossref]
  9. 2017 - Nitrogen-vacancy diamond sensor: Novel diamond surfaces from ab initio simulations [Crossref]
  10. 2019 - Ab initio theory of the nitrogen-vacancy center in diamond [Crossref]

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