6 papers
Unlocking Static Polarization and Strain Density Waves in Perovskites by Softening a Hidden Antiferrodistortive Tilt Gradient Mode
Yajun Zhang, Devesh R. Kripalani, Xu He +9
Spin density waves (SDWs) represent a fundamental paradigm of spatially modulated order in condensed matter systems, yet their electrical and mechanical analogues polarization and…
Are Foundational Atomistic Models Reliable for Finite-Temperature Molecular Dynamics?
Denan Li, Jiyuan Yang, Xiangkai Chen +2
Machine learning force fields have emerged as promising tools for molecular dynamics (MD) simulations, potentially offering quantum-mechanical accuracy with the efficiency of class…
Topological phase transitions in perovskite superlattices driven by temperature, electric field, and doping
Jiyuan Yang, Shi Liu
Many dipolar topological structures have been experimentally demonstrated in (PbTiO)/(SrTiO) superlattices, such as flux-closure, vortice, and skyrmion. In this wor…
Theoretical lower limit of coercive field in ferroelectric hafnia
Jiyuan Yang, Jing Wu, Jingxuan Li +4
The high coercive field () of hafnia-based ferroelectrics presents a major obstacle to their applications. The ferroelectric switching mechanisms in hafnia that dictate ,…
Giant piezoelectric effects of topological structures in stretched ferroelectric membranes
Yihao Hu, Jiyuan Yang, Shi Liu
Freestanding ferroelectric oxide membranes emerge as a promising platform for exploring the interplay between topological polar ordering and dipolar interactions that are continuou…
DPA-2: a large atomic model as a multi-task learner
Duo Zhang, Xinzijian Liu, Xiangyu Zhang +40
The rapid advancements in artificial intelligence (AI) are catalyzing transformative changes in atomic modeling, simulation, and design. AI-driven potential energy models have demo…