Density functional theory calculations of intrinsic defects in Cu3N
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资源简介：
VASP files with the DFT calculations of intrinsic point defects in Cu3N, including vacancies and intersttitials. The calculations are performed in 4x4x4, 6x6x6 and 8x8x8 supercells of the Cu3N primitive cell. This dataset supports the article First-principles finite-size correction schemes for point defects of Cu3N.
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Zenodo创建时间：
2026-05-23
