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nv-center-in-diamond

https://github.com/josephpvera/nv-center-in-diamond

Science Score: 44.0%

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Repository

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  • Host: GitHub
  • Owner: JosephPVera
  • Default Branch: main
  • Size: 10.5 MB
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Created 12 months ago · Last pushed 10 months ago
Metadata Files
Readme Citation

readme.md

NV center diamond

1. Bulk properties

| Method | Band gap (eV) | Lattice constants (Å) | | :-------------: |:-------------:|:---------------------:| | PBE | 4.16 | 3.57 | | HSE06 | 5.37 | 3.55 | | Experimental | 5.47 | 3.57 |

2. Dielectric tensor

$$ T = I + E $$

2.1. Ionic contribution

$$ I = \begin{bmatrix} 0 & 0 & 0 \ 0 & 0 & 0 \ 0 & 0 & 0 \end{bmatrix} $$

2.1. Electronic contribution

$$ E = \begin{bmatrix} 5.857 & 0 & 0 \ 0 & 5.857 & 0 \ 0 & 0 & 5.857 \end{bmatrix} $$

3. Point defects

Using a supercell $3x3x3$.

3.1. PBE functional

3.1.1. Formation energy diagram

Alt text

3.1.2. $NV^{-1}$ defect: Kohn-Sham states

Alt text

3.1.3. $NV^{-1}$ defect: Localized Kohn-Sham states

Alt text

3.2. HSE06 functional

| Defect | Charge | Magnetization ($\mu{B}$) | Spin state | | :--------: |:------:|:-------------------------:| :---------:| | $NC-V_C$ | -1 | 2 | 1 |

3.2.1. Formation energy diagram

Alt text

3.2.2. $NV^{-1}$ defect: Kohn-Sham states

Alt text

3.2.3. $NV^{-1}$ defect: Localized Kohn-Sham states

Alt text Alt text

4. Representation

Formation energy diagram Alt text

Only well-localized states in gap. Alt text

Spin density Alt text

Owner

  • Name: Joseph P.Vera
  • Login: JosephPVera
  • Kind: user
  • Location: Oslo, Norway
  • Company: University of Oslo

Physicist

Citation (CITATION.cff) 

cff-version: 1.2.0
message: "If you use this repository, please cite it as below."
authors:
- family-names: "Panana"
  given-names: "Joseph"
  orcid: ""
title: "NV center in Diamond"
<!-- version: 1.0.0 -->
doi: 
date-released: 2025-03-09
url: "https://github.com/JosephPVera/NV-center-in-Diamond"
type: other  # This changes the default tag from [Computer software]
note: "Research for NV center in Diamond simulations."

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