5 papers
Geometry-Based Neural-Network Prediction of Electron Localization Function Topology in Dense Hydrogen
Xiaoyu Wang, Miriam Marqués, Sergio Gómez +3
We develop a machine-learning framework to predict the electron localization function (ELF) of pure, dense hydrogen directly from atomic geometry, bypassing explicit electronic-str…
Non-local Chemistry Driven by Cation-Anion Size Disparity in Helium Inserted Compounds under High Pressure
Zhen Liu, Stefano Raciopp, Katerina P. Hilleke +6
Opposing the theory that Helium (He) cannot be inserted into AB-type ionic compounds due to the Madelung energy increase, our crystal structure search and first-principles calculat…
Superionicity in Ammonium Polyhydrides at Extreme Pressures
Kyla de Villa, Xiaoyu Wang, Eva Zurek +1
Polyhydrides have been shown to form novel structures at high pressure, which may be found in the interiors of giant planets. With density functional molecular dynamics simulations…
Single layer clathrane: A potential superconducting two-dimensional (2D) hydrogenated metal borocarbide
Xiaoyu Wang, Warren E. Pickett, Matthew N. Julian +2
We propose a new family of two-dimensional (2D) metal-borocarbide clathrane superconductors, derived from three-dimensional (3D) MMBC clathrates. First-principles…
Creation, stabilization, and study at ambient pressure of pressure-induced superconductivity in BiSbTe
Liangzi Deng, Busheng Wang, Clayton Halbert +13
In light of breakthroughs in superconductivity under high pressure, and considering that record critical temperatures (Ts) across various systems have been achieved under high…