6 papers
ZStar: A unified toolkit for polarization, Born effective charges, dielectric and piezoelectric responses, and infrared and Raman spectra
Xudong Zhu, Junhong Li, Gan Jin +3
Born effective charge (BEC) tensors link atomic displacements to polarization, thereby connecting lattice vibrations with dielectric response and infrared activity. We present ZSta…
Interface-Controlled Phase Stability in Polymorphic HfO Revealed by Machine-Learning Atomistic Simulations
Xudong Zhu, Junhong Li, Lixin He
HfO exhibits rich polymorphism, and competition among different phases underpins many of its functional properties. Yet bulk free-energy relations alone cannot explain phase se…
Cartesian tensor equivariant machine-learning force field for spin-dependent atomistic simulations
Junjie Wang, Yijie Zhu, Zhongwei Zhang +5
Magnetic materials exhibit an intricate coupling between atomic structure and spin degrees of freedom, posing a fundamental challenge for atomistic simulations across experimentall…
Nonvolatile single-ion memory with picosecond switching
Hengxiao Cheng, Xudong Zhu, Zijia Su +10
The rapid development of artificial intelligence (AI), Internet of Things (IoT), and edge computing applications has posed severe challenges to conventional memory technologies in…
Topological Origin of Intrinsic High Chern Numbers in Two-Dimensional MX Materials
Zujian Dai, Xudong Zhu, Lixin He
Despite sharing a common lattice structure, monolayer MX compounds realize quantum anomalous Hall phases with distinct Chern numbers, a striking phenomenon that has not bee…
Towards Harmonization of SO(3)-Equivariance and Expressiveness: a Hybrid Deep Learning Framework for Electronic-Structure Hamiltonian Prediction
Shi Yin, Xinyang Pan, Xudong Zhu +4
Deep learning for predicting the electronic-structure Hamiltonian of quantum systems necessitates satisfying the covariance laws, among which achieving SO(3)-equivariance without s…