3 papers
cond-mat.mtrl-sci2026
Photoinduced metastable cation disorder in metal halide double perovskites
Shunran Li, Burak Guzelturk, Conrad A. Kocoj +18
Lead-free perovskites have emerged as environmentally benign alternatives to lead-halide counterparts for optoelectronics. Among them, the double perovskite Cs2AgInCl6 family exhib…
cond-mat.mtrl-sci2025
A Full Minimal Coupling GW-BSE Framework for Circular Dichroism in Solids: Applications to Chiral 2D Perovskites
Xian Xu, Diana Y. Qiu
Circular dichroism (CD) and other chiroptical responses are a key probe of both chirality and momentum-space geometry in solids, but first-principles calculations are still challen…
cond-mat.mtrl-sci2025
MBFormer: A General Transformer-based Learning Paradigm for Many-body Interactions in Real Materials
Bowen Hou, Xian Xu, Jinyuan Wu +1
Recently, radical progress in machine learning (ML) has revolutionized computational materials science, enabling unprecedentedly rapid materials discovery and property prediction,…