64 citations · 148 across the 10 of their papers we have counts for
9 papers · 1 filter
GPUMDkit: A User-Friendly Toolkit for GPUMD and NEP
Zihan Yan, Denan Li, Xin Wu +20
Machine-learned interatomic potentials have revolutionized molecular dynamics simulations by providing quantum-mechanical accuracy at empirical-potential speeds. The graphics proce…
Enhancing ferroelectric stability: Wide-range of adaptive control in epitaxial HfO2/ZrO2 superlattices
Jingxuan Li, Shiqing Deng, Liyang Ma +12
The metastability of the polar phase in HfO2, despite its excellent compatibility with the complementary metal-oxide-semiconductor process, remains a key obstacle for its industria…
Fragile Unconventional Magnetism in RuO by Proximity to Landau-Pomeranchuk Instability
Zhuang Qian, Yudi Yang, Shi Liu +1
Altermagnetism has attracted considerable attention for its remarkable combination of spin-polarized band structures and zero net magnetization, making it a promising candidate for…
Two-dimensional ferroelectric crystal with temperature-invariant ultralow thermal conductivity
Wenjie Zhou, Shi Liu
We report the discovery of temperature-invariant ultralow thermal conductivity () in monolayer -InSe, a two-dimensional ferroelectric crystal with in-plane polarizat…
A DFT++ study of pristine and oxygen-deficient HfO with self-consistent Hubbard parameters
Yudi Yang, Wooil Yang, Young-Woo Son +1
HfO-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-d…
Enhanced polarization switching characteristics of HfO2 ultrathin films via acceptor-donor co-doping
Chao Zhou, Liyang Ma, Yanpeng Feng +13
In the realm of ferroelectric memories, HfO2-based ferroelectrics stand out because of their exceptional CMOS compatibility and scalability. Nevertheless, their switchable polariza…
Ultrahigh oxygen ion mobility in ferroelectric hafnia
Liyang Ma, Jing Wu, Tianyuan Zhu +3
Ferroelectrics and ionic conductors are important functional materials, each supporting a plethora of applications in information and energy technology. The underlying physics gove…
Modular development of deep potential for complex solid solutions
Jing Wu, Jiyuan Yang, Liyang Ma +2
The multicomponent oxide solid solution is a versatile platform to tune the delicate balance between competing spin, charge, orbital, and lattice degrees of freedom for materials d…
Three Dimensional Activity Volcano Plot under External Electric Field
Changming Ke, Zijing Lin, Shi Liu
An external electric field (EEF) can impact a broad range of catalytic processes beyond redox systems. Computational design of catalysts under EEFs targeting specific operation con…