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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.

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  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.

Keyword: GaN, First-principles calculations, Large-scale DFT, Vacancy, Defects

Date published: 2026-08-24

Publisher: AIP Publishing

Journal:

• Applied Physics Letters (ISSN: 00036951) vol. 129 issue. 8 081908

Funding:

• Japan Society for the Promotion of Science 23K04602
• Japan Society for the Promotion of Science 23H01871

Manuscript type: Author's version (Accepted manuscript)

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

First published URL: https://doi.org/10.1063/5.0331898

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Updated at: 2026-08-26 10:56:41 +0900

Published on MDR: 2026-08-26 12:29:14 +0900