{
  "abstract": "The nitrogen-vacancy (NV) center in diamond is the prototype quantum defect that enables a variety of diamond-based quantum technologies. However, charge-state instability and spectral diffusion, often induced by substitutional nitrogen impurities (N$_{\\rm C}$), remain key challenges for device performance. Here, we employ first-principles density functional theory calculations to quantitatively investigate nonradiative carrier capture processes mediated by multiphonon emission at both the NV center and the N$_{\\rm C}$ impurity. For relevant cases, we also compute the rates of radiative and thermal emission processes. For N$_{\\rm C}^0$ $\\to$ N$_{\\rm C}^-$, we obtain an electron capture coefficient of $2.2 \\times 10^{-8}$ cm$^3$s$^{-1}$ at 300 K. Both the magnitude and temperature dependence are in excellent agreement with experimentally measured capture cross sections. Electron capture at N$_{\\rm C}^+$ is even faster, with a capture coefficient of $1.0 \\times 10^{-4}$ cm$^3$s$^{-1}$ at 300 K. For the NV center, we find that carrier capture rates involving only the ground states of NV$^0$ and NV$^-$ are negligibly slow. However, capture into the excited states (NV$^{0*}$ and NV$^{-*}$) is significantly faster. In particular, the capture coefficient for the hole capture process NV$^-$ $\\to$ NV$^{0*}$ is as large as $1.8 \\times 10^{-7}$ cm$^3$s$^{-1}$ and largely temperature-independent. Hole capture at NV$^-$ will thus occur via nonradiative capture into an excited state of NV$^{0}$ followed by fast radiative decay to the NV$^0$ ground state. Similarly, electron capture at NV$^0$ will occur via the NV$^0$ $\\to$ NV$^{-*}$ $\\to$ NV$^-$ pathway, but with a lower nonradiative capture coefficient ($2.1 \\times 10^{-9}$ cm$^3$s$^{-1}$ at 300 K). Our calculated capture coefficients and rates provide essential information for analyzing charge-state dynamics.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": "Journal reference: Phys. Rev. B 114, 194104 (2026)",
  "arxiv": "2605.24768",
  "author_total": 4,
  "authors": [
    {
      "name": "Chandan Kumar Vishwakarma"
    },
    {
      "name": "J. K. Nangoi"
    },
    {
      "name": "Mark E. Turiansky"
    },
    {
      "name": "Chris G. Van de Walle"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/f1a0rwxtr3c7v.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2605.24768",
  "fulltext_url": null,
  "id": "f1a0rwxtr3c7v",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2605.24768",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2605.24768",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-25",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/f1a0rwxtr3c7v.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:35:35Z",
      "native_id": "2605.24768",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2605.24768"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Charge dynamics at nitrogen impurities and nitrogen-vacancy centers in diamond",
  "title_text": "Charge dynamics at nitrogen impurities and nitrogen-vacancy centers in diamond",
  "type": "preprint",
  "updated_at": "2026-10-30T12:35:35Z",
  "url": "https://research.draconitic.com/paper/f1a0rwxtr3c7v",
  "venue": "arXiv",
  "versions": [
    {
      "doi": "10.1103/smp1-21fs",
      "pid": null,
      "relation": "published-as",
      "title": null,
      "venue": null
    }
  ]
}