6 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…
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…
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. Total energy calculations confirm a crossover fr…
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…
High-throughput screening of spin Hall conductivity in 2D materials
Fu Li, Xiaoxiong Liu, Vikrant Chaudhary +4
Two-dimensional (2D) materials with large spin Hall effect (SHE) have attracted significant attention due to their potential applications in next-generation spintronic devices. In…