# Theoretical predictions of beryllium-vacancy color centers in diamond

https://mdr.nims.go.jp/datasets/644962c0-ee41-44e6-9180-0bb8183450fa

## File

- [Beryllium-Vacancy Color Center in Diamond-Jiajun Xu-GW-20240920.docx](https://mdr.nims.go.jp/filesets/7b9f8822-6016-4ceb-8945-e96172d6bf18/download) ([Detail](https://mdr.nims.go.jp/filesets/7b9f8822-6016-4ceb-8945-e96172d6bf18.md))

## Id

644962c0-ee41-44e6-9180-0bb8183450fa

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-10-14T08:34:01.673008Z

## Updated at

2025-10-21T07:06:23.478520Z

## Published at

2025-10-21T06:43:33.340010Z

## Doi

https://doi.org/10.48505/nims.5811

## First published url

https://doi.org/10.1016/j.diamond.2025.112645

## Date published

2025-07-23

## Recorded date published

2025-10

## Resource type

journal_article

## Manuscript type

authors_original

## Collection



## Title

- title: Theoretical predictions of beryllium-vacancy color centers in diamond
  title_type: original
  lang: en

## Description

- description: iamond color centers represent distinctive solid-state spin systems
    with unique spintronic and optical properties, making them promising candidates
    for applications in nanoscale quantum sensors, single-photon sources, and quantum
    information. In this study, density functional theory is employed to investigate
    the potential of the beryllium-vacancy (BeV) color center in diamonds, focusing
    on its spintronic and optical properties. The formation energy of BeV in different
    charge states suggests that BeV2−, BeV−, BeV0 can form in diamond. The geometry
    optimization of these structures reveals that all possess  symmetry. However,
    the calculations of electron spin occupation shows that only BeV2− possesses a
    stable spin-triplet ground state, which is located deeply inside the bandgap of
    pristine diamond lattice. The optical transitions and spin flipping mechanisms
    of BeV2− are simulatively studied, revealing a prominent zero-phonon line (ZPL)
    at 576 nm, well within the visible light range. These calculations demonstrate
    that BeV2− is a potential candidate for color center.
  description_type: abstract
  lang: und

## Creator

- name: Jiajun Xu
  role: author
- name: Diwei Zou
  role: author
- name: Tengfei Lu
  role: author
- name: Meiyong Liao
  role: author
  orcid: https://orcid.org/0000-0003-1361-4266
- name: Stoffel Dominique Janssens
  role: author
- name: David Vazquez Cortes
  role: author
- name: Lijie Li
  role: author
- name: Qiao Chen
  role: author
- name: Gai Wu
  role: author
- name: Wei Shen
  role: author

## Contact agent



## Publisher

organization: Elsevier BV

## Managing organization



## Keyword

- subject: Diamond, quantum
  schema: not_defined

## Rights

- identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Diamond and Related Materials
  issn: '09259635'
  volume: '158'
  article_number: '112645'

## Conference



## Related item



## Funding



## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: 7b9f8822-6016-4ceb-8945-e96172d6bf18
  filename: Beryllium-Vacancy Color Center in Diamond-Jiajun Xu-GW-20240920.docx
  content_type: application/vnd.openxmlformats-officedocument.wordprocessingml.document
  size: 5816443
  md5: 543387a8249af4087b00f37aec2ec436

## Thumbnail

fileset_id: 7b9f8822-6016-4ceb-8945-e96172d6bf18
filename: Beryllium-Vacancy Color Center in Diamond-Jiajun Xu-GW-20240920.docx