Author

Meng Huang

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Sep 2026

Extraordinary Cation-Replace-Cation Antisite Defects Predominate in α-Phase Bi2SeO5

As a newly identified single-crystalline van der Waals dielectric with a high dielectric constant, α-phase Bi2SeO5 (α-BSO) plays a pivotal role in advancing 2D electronic devices. In this work, we systematically investigate the defect properties of α-BSO using first-principles calculations based on a hybrid functiona...

Guliqinayi Alimu, Fei-Fan Bian, Ya-Feng Zhang et al. · Journal of Physical Chemistr... · 0 citations

Preprint Aug 2026

Predicting large-supercell defect formation energies from machine-learning charge density models trained on small supercells

First-principles defect calculations are often limited by the cost of the large supercells required to suppress image interactions. Machine-learning interatomic potentials (MLIPs) provide another alternative, but training defect MLIPs typically requires thousands of structures and weeks of data generation. Since charge...

Junjie Zhou, Meng Huang, Shiyou Chen · 0 citations