4 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 O4 tetrahedral intermediate is commonly classified by the number of face-sharing transition-metal (…
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…