220 citations · 411 across the 6 of their papers we have counts for
7 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…
High-pressure molecular phases of solid carbon dioxide
S. A. Bonev, F. Gygi, T. Ogitsu +1
We present a theoretical study of solid carbon dioxide up to 50GPa and 1500K using first-principles calculations. In this pressure-temperature range, interpretations of recent expe…
Theoretical study of the (3x2) reconstruction of beta-SiC(001)
L. Pizzagalli, A. Catellani, G. Galli +2
By means of ab initio molecular dynamics and band structure calculations, as well as using calculated STM images, we have singled out one structural model for the (3x2) reconstruct…
Reconstruction and thermal stability of the cubic SiC(001) surfaces
A. Catellani, G. Galli, F. Gygi
The (001) surfaces of cubic SiC were investigated with ab-initio molecular dynamics simulations. We show that C-terminated surfaces can have different c(2x2) and p(2x1) reconstruct…