# Stable structures of (VGaVN)                    <i>n</i>                    defects in bulk GaN

https://mdr.nims.go.jp/datasets/6a03e2bc-6b1f-40f4-bada-1b5a22ac8a12

## File

- [APL26-AR-ICNS2026-02280.pdf](https://mdr.nims.go.jp/filesets/7b20c7c4-7c40-44b0-abcb-3d9a82a809de/download) ([Detail](https://mdr.nims.go.jp/filesets/7b20c7c4-7c40-44b0-abcb-3d9a82a809de.md))

## Id

6a03e2bc-6b1f-40f4-bada-1b5a22ac8a12

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-08-26T01:44:16.329199Z

## Updated at

2026-08-26T01:56:41.481126Z

## Published at

2026-08-26T03:29:14.801416Z

## Doi

https://doi.org/10.48505/nims.6483

## First published url

https://doi.org/10.1063/5.0331898

## Date published

2026-08-24

## Recorded date published

2026-8-24

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: |-
    Stable structures of (VGaVN)
                        <i>n</i>
                        defects in bulk GaN
  title_type: original
  lang: en

## Description

- description: Vacancy-type defects in GaN can migrate and aggregate during post-growth
    annealing. Here, we perform large-scale first-principles calculations to clarify
    the stability of (V_Ga V_N)n aggregates (n =1–6) in bulk GaN. For several structure
    models at each n, the defect formation energy of !VGaVNÞn and the energy gain
    for the aggregation of (V_Ga V_N)n-1 and V_GaV_N are calculated to investigate
    the stability during the stepwise growth. The calculated results show that the
    aggregation is always favorable, and the energy gain for this process is significantly
    large at n=3 and 6. This result is consistent with the recently reported positron
    annihilation experiments. The structural stability and the electronic structure
    of the various models are discussed with respect to the number of dangling bonds
    and lattice relaxations, depending on the morphology of (V_Ga V_N)n.
  description_type: abstract
  lang: und

## Creator

- name: Hiroyuki Ishihara
  role: author
  orcid: https://orcid.org/0009-0002-5824-430X
- name: Masato Oda
  role: author
  orcid: https://orcid.org/0000-0002-8731-5122
- name: Tsuyoshi Miyazaki
  role: author
  orcid: https://orcid.org/0000-0003-3534-4404

## Contact agent



## Publisher

organization: AIP Publishing

## Managing organization



## Keyword

- subject: GaN
  schema: not_defined
- subject: First-principles calculations
  schema: not_defined
- subject: Large-scale DFT
  schema: not_defined
- subject: Vacancy
  schema: not_defined
- subject: Defects
  schema: not_defined

## Rights

- description: 'This article may be downloaded for personal use only. Any other use
    requires prior permission of the author and AIP Publishing. This article appeared
    in Hiroyuki Ishihara, Masato Oda, Tsuyoshi Miyazaki; Stable structures of (VGaVN)n
    defects in bulk GaN. Appl. Phys. Lett. 24 August 2026; 129 (8): 081908 and may
    be found at https://doi.org/10.1063/5.0331898.'
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin



## Embargo



## Journal

- title: Applied Physics Letters
  issn: '00036951'
  volume: '129'
  issue: '8'
  article_number: '081908'

## Conference



## Related item



## Funding

- identifier: 23K04602
  funder_name: Japan Society for the Promotion of Science
- identifier: 23H01871
  funder_name: Japan Society for the Promotion of Science

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## Specimen



## Chemical composition



## Structure for specimen



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## Fileset

- id: 7b20c7c4-7c40-44b0-abcb-3d9a82a809de
  filename: APL26-AR-ICNS2026-02280.pdf
  content_type: application/pdf
  size: 1031499
  md5: 64767e0f0b0c9e3466d85bcb0c6828e9

## Thumbnail

fileset_id: 7b20c7c4-7c40-44b0-abcb-3d9a82a809de
filename: APL26-AR-ICNS2026-02280.pdf