3 papers
cond-mat.mtrl-sci2026
Large-scale first-principle simulations of amorphous indium oxide
Matthew Bousquet, Francois Gygi, Giulia Galli
Amorphous indium oxide (a-InO) is a high-electron-mobility semiconductor of central importance in thin-film transistors and a promising photoanode for solar-driven water ox…
cond-mat.mtrl-sci2025
Characterizing Defect Dynamics in Silicon Carbide Using Symmetry-Adapted Collective Variables and Machine Learning Interatomic Potentials
Soumajit Dutta, Cunzhi Zhang, Gustavo Perez Lemus +4
Silicon carbide (SiC) divacancies are attractive candidates for spin defect qubits possessing long coherence times and optical addressability. The high activation barriers associat…
cond-mat.mtrl-sci2025
Computational study of indium oxide photoelectrodes
Matthew Bousquet, Jiawei Zhan, Chunxin Luo +3
Using a combination of first principles molecular dynamics simulations (FPMD) and electronic structure calculations, we characterize the atomistic structure and vibrational propert…