3 papers
cond-mat.mtrl-sci2025
Spinless electric toroidal multipoles in ferroaxial revealed by symmetry-adapted closest Wannier analysis
Yu Xie, Rikuto Oiwa, Satoru Hayami
From a symmetry perspective, ferroaxial order belongs to the same symmetry as time-reversal-even pseudovectors. Experimentally, is known to undergo a displaci…
cond-mat.mtrl-sci2025
Self-Optimizing Machine Learning Potential Assisted Automated Workflow for Highly Efficient Complex Systems Material Design
Jiaxiang Li, Junwei Feng, Jie Luo +9
Machine learning interatomic potentials have revolutionized complex materials design by enabling rapid exploration of material configurational spaces via crystal structure predicti…
cond-mat.mtrl-sci2025
ARES-Phonon: Phonon Calculation Package using Nondiagonal Supercell Finite Displacement Method with Machine Learning
Qian Wang, Jiaxiang Li, Yu Xie
We have developed a phonon calculation software based on the supercell finite displacement method: ARES-Phonon. It can perform phonon and related property calculations using either…