3 papers
cond-mat.mtrl-sci2026
Data-Efficient Adaptation of DPA-4 Force Fields to DFT+U Energetics: A Case Study in NiO
Fengyu Xie, Peiheng Jiang, Zhicheng Zhong
Foundation machine-learned force fields (MLFFs) are often pretrained on broad materials datasets whose electronic-structure conventions may not reproduce the phase energetics requi…
cond-mat.mtrl-sci2026
Temperature-driven structural phase transitions in SmNiO: insights from deep potential molecular dynamics simulations
Guoyong Shi, Fenglin Deng, Ri He +4
The metal-insulator transition (MIT) in rare-earth nickelates exemplifies the intricate coupling between lattice dynamics and electronic effects. This strong interplay makes it cha…
cond-mat.supr-con2025
Dual instability of superconductivity from oxygen defects in LaNiO
Peiheng Jiang, Jie Li, Yu-Han Cao +4
We uncover a dual mechanism by which oxygen defects suppress superconductivity in the bilayer nickelate LaNiO using density functional theory, dynamical mean-field…