4 papers
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…
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…
Information-Theoretic Multi-Model Fusion for Target-Oriented Adaptive Sampling in Materials Design
Yixuan Zhang, Zhiyuan Li, Weijia He +4
Target-oriented discovery under limited evaluation budgets requires making reliable progress in high-dimensional, heterogeneous design spaces where each new measurement is costly,…
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)…