211 citations · 1.2k across the 28 of their papers we have counts for
5 papers · 1 filter
Fast and Accurate Equivariant Foundation Models for Atomistic Simulation
Seán R. Kavanagh, Chuin Wei Tan, Menghang Wang +12
Machine-learned interatomic potentials (MLIPs) have emerged as a transformative tool for computational materials science and chemistry, with universal potentials trained on large a…
Carrier Localization in Pnictogen-Based Chalcohalides from Defect-Bound Hot Polarons
Xiaoyu Guo, Junzhi Ye, Cibrán Lopez Alvarez +19
Pnictogen-based solar absorbers have gained prominence as promising nontoxic and stable alternatives to lead-halide perovskites (LHPs), but are severely limited by carrier localiza…
Accelerating point defect simulations using data-driven and machine learning approaches
Arun Mannodi-Kanakkithodi, Menglin Huang, Prashun Gorai +1
Point defects in solid-state materials are now routinely simulated using large supercell structures, requiring efficient quantum mechanical solutions. Data-driven and machine learn…
When Cubic Is Not Isotropic: Phonon-Exciton Decoupling in CuInSnS Single Crystals
Lara Kim Linke, Yvonne Tomm, Xinyun Liu +9
Atomic-scale disorder can create hidden optical anisotropy even in crystals that are structurally cubic on average. Here, we show that CuInSnS single crystals host locally symm…
Band-Like Transport and Cation Off-Centring in Ag/Bi-Based Solar Absorbers
Yi-Teng Huang, Yixin Wang, Georgia Fields +19
Ag(I)-Bi(III)-based semiconductors have gained substantial attention as nontoxic, stable alternatives to lead-halide perovskites for optoelectronics, but are widely limited by carr…