14 papers
Deep-learning Hamiltonian reveals twist-tunable flat bands and nonlinear photocurrents in SrTiO3 moire bilayers
Meiyang Yu, Chen Shen, Ruiwen Xie +3
The extension of moire physics to complex oxides offers new ways to manipulate electronic states, but the large oxide moire supercells make systematic first-principles calculations…
Redox behaviour of Fe impurities in BaTiO based on many-body calculations
Zhiyuan Li, Hamza Zerdoumi, Hao Wang +2
Based on detailed electronic structure and spectroscopy obtained using DFT-based many-body techniques, the redox behavior of Fe impurities in BaTiO is investigated. It is obser…
Revealing the origin of XMCD in an altermagnet via three-dimensional control of spins
Daire Mallon, Zixuan Wu, Jheng-Cyuan Lin +15
Altermagnets are an emerging class of collinear antiferromagnets that exhibit unconventional spin-polarised electronic bands, potentially unlocking new functionalities that do not…
Physics-informed automated surface reconstructing via low-energy electron diffraction based on Bayesian optimization
Xiankang Tang, Ruiwen Xie, Jan P. Hofmann +1
Low-energy electron diffraction (LEED) is a cornerstone technique for determining surface atomic structures[heldStructureDeterminationLowenergy2025], yet the quantitative analysis…
Quasiparticle properties below coherence onset in YbAl3 nanostructures
Dale T. Lowder, Gage Eichman, Yuxin Wan +9
Mesoscopic transport measurements are underexplored as probes of quasiparticles and their properties in correlated metals. The mixed valence compound YbAl exhibits a single-ion…
Origin of the tetragonal-to-hexagonal phase transitions in Fe-doped BaTiO
Zhiyuan Li, Ruiwen Xie, Hongbin Zhang
Based on detailed first-principles calculations, we investigate the tetragonal-to-hexagonal phase transition in Fe-doped BaTiO. Free energy calculations confirm a crossover fro…
X-ray magnetic circular dichroism of altermagnet -FeO based on multiplet ligand-field theory using Wannier orbitals
Ruiwen Xie, Hamza Zerdoumi, Hongbin Zhang
Hematite -FeO is a -wave altermagnetic material, which has an easy-axis phase and easy-plane weak ferromagnetic phase below and above Morin transition temperature, re…
Redox Chemistry of LiCoO, LiNiO, and LiNiMnCoO Cathodes: Deduced via XPS, DFT+DMFT, and Charge Transfer Multiplet Simulations
Ruiwen Xie, Maximilian Mellin, Wolfram Jaegermann +3
Understanding the evolution of the physicochemical bulk properties during the Li deintercalation (charging) process is critical for optimizing battery cathode materials. In this st…
Accelerated Design of Mechanically Hard Magnetically Soft High-entropy Alloys via Multi-objective Bayesian Optimization
Mian Dai, Yixuan Zhang, Weijia He +7
Designing high-entropy alloys (HEAs) that are both mechanically hard and possess soft magnetic properties is inherently challenging, as a trade-off is needed for mechanical and mag…
Optimizing -FeN as permanent magnet via alloying
Bo Zhao, Ruiwen Xie, Imants Dirba +3
Based on systematic first-principles calculations, we investigate the effects of 27 alloying elements on the intrinsic magnetic properties of FeN, in order to further op…
Off-stoichiometry engineering of the electrical and optical properties of SrNbO by oxide molecular beam epitaxy
Jasnamol Palakkal, Alexey Arzumanov, Ruiwen Xie +8
The highly conducting and transparent inorganic perovskites SrBO with V, Nb, Mo, and their mixtures at the B-site have recently attracted the attention of the oxide electronics…
Coercivity influence of nanostructure in SmCo-1:7 magnets: Machine learning of high-throughput micromagnetic data
Yangyiwei Yang, Patrick Kühn, Mozhdeh Fathidoost +9
As a pinning-controlled permanent magnet, tailoring the cellular nanostructure of samarium-cobalt-based 1:7-type (SmCo-1:7) magnets remains crucial for improving magnetic performan…
Voltage-driven 90 switching of bulk perpendicular magnetic anisotropy in ferrimagnets
Zhengyu Xiao, Ruiwen Xie, Fernando Maccari +18
Unravelling the mechanism behind bulk perpendicular magnetic anisotropy (PMA) in amorphous rare earth-transition metal films has proven challenging. This is largely due to the inhe…
Bayesian optimization with active learning of Ta-Nb-Hf-Zr-Ti system for spin transport properties
Ruiwen Xie, Yixuan Zhang, Fu Li +2
Designing materials with enhanced spin charge conversion, i.e., with high spin Hall conductivity (SHC) and low longitudinal electric conductivity (hence large spin Hall angle (SHA)…