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20 papers
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…
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…
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…
Engineering the formation of spin-defects from first principles
Cunzhi Zhang, Francois Gygi, Giulia Galli
The full realization of spin qubits for quantum technologies relies on the ability to control and design the formation processes of spin defects in semiconductors and insulators. W…
Free Energy Landscape and Isomerization Rates of Au Clusters at Finite Temperature
Jiale Shi, Shanghui Huang, François Gygi +1
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural pro…
Quantum vibronic effects on the electronic properties of solid and molecular carbon
Arpan Kundu, Marco Govoni, Han Yang +3
We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles mole…