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Pei-Heng Jiang

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Open access Sep 2026

Temperature-Driven Structural Phase Transitions in SmNiO 3 : Insights from Molecular Dynamics Simulations

The metal-insulator transition (MIT) in rare-earth nickelates exemplifies the intricate coupling between lattice dynamics and electronic effects. This strong interplay makes it challenging to disentangle their individual roles in driving the transition in RNiO 3 . Here, we investigate the structural contribution...

Guo-Yong Shi, Feng-Lin Deng, Ri He et al. · 0 citations
Preprint Aug 2026

Data-Efficient Adaptation of DPA-4 Force Fields to DFT+U Energetics: A Case Study in NiO

The results show that incorrect source-level phase energetics can be reversed through target-level fine-tuning, and suggest a practical multi-fidelity strategy in which pretraining prioritizes broad, consistent, and affordable data, while compact target-level datasets impose energetics through application-specific fine...

Feng-Yu Xie, Pei-Heng Jiang, Zhi-Cheng Zhong · 0 citations

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