5 papers
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…
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…
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 $β'$-InSe, a two-dimensional ferroelectric crystal with in-plane polariz…