Ab Initio Investigation on Intrinsic Ga Vacancies in (3-Ga2o3 Utilizing Hybrid Functional Combined with the Shell DFT-1/2 Approach

L. Y. Hao, X. P. Zhang, M. Y. Niu, S. K. Shen, X. Liu, S. L. Zhang, J. L. Du, P. P. Wang, P. Liu,E. G. Fu

COMPUTATIONAL MATERIALS SCIENCE（2025）

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Key words

shell DFT-1/2,Ga vacancy,Electronic structures,Optical properties

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