12 citations · 23 across the 8 of their papers we have counts for
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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…
cond-mat.mtrl-sci2024★ 12 cited
Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate
Pinchen Xie, Yixiao Chen, Weinan E +1
We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energ…