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cond-mat.mtrl-sci2026
Polar vibrational excitations and glass-like response in relaxor PMN
Kehan Cai, Pinchen Xie, Yifan Li +1
Relaxor ferroelectrics retain crystalline order while exhibiting glass-like dielectric and thermal responses. Using atomistic models trained on first-principles data, we investigat…
cond-mat.mtrl-sci2025
Intrinsic structure of relaxor ferroelectrics from first principles
Xinyu Xu, Kehan Cai, Yubai Shi +2
We develop FIRE-Swap, a first-principles framework for sampling intrinsic compositional structures in complex perovskites with machine-learning interatomic potentials (MLIPs). Usin…