54 citations · 167 across the 15 of their papers we have counts for
15 papers
Local coordination and migration-network topology shape Li-ion transport and delithiation in the low-energy -LiMnO polymorph
Fukuan Wang, Busheng Wang, Yong Liu
In rocksalt-derived oxide cathodes, the local Li-migration environment around an O tetrahedral intermediate is commonly classified by the number of face-sharing transition-meta…
Near-room-temperature antiferromagnetism in Janus FeF ( = O, S) monolayers
Xixiang Zhang, Busheng Wang, Yanfeng Ge +2
Inspired by the recently synthesized hexagonal layered phase of FeF, we studied the magnetic properties of the 1T-FeF monolayer and its Janus FeF ( = O, S) derivative…
Computational Discovery of Metastable NaMnO Polymorphs as High-Performance Cathodes with Ultralow Na Migration Barriers
Fukuan Wang, Chen Zhou, Busheng Wang +1
Using an ab initio evolutionary algorithm combined with first-principles calculations, two metastable NaMnO polymorphs, and Cmcm, are identified as promising cathode…
Multifunctional Altermagnet with Large Out-of-Plane Piezoelectric Response in Janus VAsBrO Monolayer
Qiuyue Ma, Busheng Wang, Guochun Yang +1
Altermagnetism has emerged as a third fundamental category of collinear magnetism, characterized by spin-splitting in symmetry-compensated collinear antiferromagnets, opening new f…
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…
Emergent Multifunctionality in Two-Dimensional Janus VSBrI Monolayer: A Study of Multiferroicity, Magnetoelectricity, and Piezoelectricity
Qiuyue Ma, Busheng Wang, Guochun Yang +1
The Janus VSBrI monolayer, identified by first-principles calculations, emerges as a promising semiconducting material with desirable ferromagnetic and ferroelectric properties. It…
Impact of Data Bias on Machine Learning for Crystal Compound Synthesizability Predictions
Ali Davariashtiyani, Busheng Wang, Samad Hajinazar +2
Machine learning models are susceptible to being misled by biases in training data that emphasize incidental correlations over the intended learning task. In this study, we demonst…
Large Out-of-Plane Piezoelectric Effect in Janus Ferromagnetic Semiconductor Monolayer of CrOFBr
Qiuyue Ma, Guochun Yang, Busheng Wang +1
The exploitation of piezoelectric ferromagnetism (PFM) in two-dimensional (2D) materials with large out-of-plane piezoelectric response is motivated not only by technological appli…
Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases
Busheng Wang, Katerina P. Hilleke, Samad Hajinazar +2
Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure predic…
Structure, Stability and Superconductivity of N-doped Lutetium Hydrides at kbar Pressures
Katerina P. Hilleke, Xiaoyu Wang, Dongbao Luo +3
The structure of the material responsible for the room temperature and near ambient pressure superconductivity reported in an N-doped lutetium hydride [Nature, 615, 244 (2023)] has…
Topological Electride Phase of Sodium at High Pressures and Temperatures
Busheng Wang, Katerina P. Hilleke, Xiaoyu Wang +2
Ab initio evolutionary structure searches coupled with quasiharmonic calculations predict that the insulating Na hP4 phase transitions to a novel P63/m phase between 200 GPa at 150…
Giant Interfacial Thermal Resistance Arising From Materials With Mismatched Phonon Structures
Yan Yin, Busheng Wang, Jin Chen +6
Previous researches only reported very small interfacial thermal resistances at room temperature due to limitations in sample combinations and methods. Taking cognizance of the imp…
Hexagonal MASnI exhibiting strong absorption of ultraviolet photons
Qiaoqiao Li, Wenhui Wan, Yanfeng Ge +5
MASnI, an organometallic halide, has great potential in the field of lead-free perovskite solar cells. Ultraviolet photons have been shown to generate deep trapping electronic…
Type-I and type-II Nodal Lines Coexistence in the Antiferromagnetic monolayer CrAs
Busheng Wang, Heng Gao, Qing Lu +5
Topological nodal line semimetals, hosting one-dimensional Fermi lines with symmetry protection, has become a hot topic in topological quantum matter. Due to the breaking of time r…
Robust Large Gap Quantum Spin Hall Insulators in Methyl-functionalized III-Bi Buckled Honeycombs
Qing Lu, Busheng Wang, Xiang-Rong Chen +1
A large bulk band gap is critical for the applications of quantum spin hall (QSH) insulators in spintronics at room temperature. Based on first-principles calculations, we predict…