Author

Kanhao Xue

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Open access Aug 2026

Complementary Employment of Shell DFT-1/2 and HSE06 for Defect State Calculations in InP

Defect calculations for semiconductors demand both large supercells and accurate electronic structures, posing a significant challenge to first-principles methods. Conventional density functional theory (DFT) with local or semi-local exchange-correlation functionals severely underestimates the band gap, whereas hybrid...

Ze-Liang Liu, Jiang-Zhen Shi, Hong-Jing Lai et al. · Materials · 0 citations

Open access Aug 2026

Machine learning modeling reveals unconventional nucleation mechanism in phase‐change material GeTe

GeTe, a prototypical phase‐change material, has attracted pronounced attention for next‐generation storage and neuromorphic computing, yet its nucleation mechanism remains an ongoing pursuit. The challenge stems from the limited scales of conventional simulations and the intrinsic structural disorder of nucleation. To...

Siqi Tang, Qundao Xu, Shaojie Yuan et al. · InfoScience · 0 citations