3 papers
cond-mat.mtrl-sci2026
A Physics-Informed Chemical Rule for Topological Materials Discovery
Xinyu Xu, Arif Ullah, Ming Yang
Topological phases of matter$\unicode{x2013}$comprising both insulators and semimetals$\unicode{x2013}$offer great potential for quantum applications, but identifying new candidate…
cond-mat.mtrl-sci2026
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-sci2025
Ab Initio bulk free energy surface of proper ferroelectrics
Pinchen Xie, Yixiao Chen, Xinyu Xu +3
We report a systematic and accurate approach for deriving the bulk free energy surface (FES), a function of temperature, polarization, and strain, from the first-principles density…