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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…
A finite field approach to solving the Bethe Salpeter equation
Ngoc Linh Nguyen, He Ma, Marco Govoni +2
We present a method to compute optical spectra and exciton binding energies of molecules and solids based on the solution of the Bethe-Salpeter equation (BSE) and the calculation o…
Optimization Algorithm for the Generation of ONCV Pseudopotentials
Martin Schlipf, Francois Gygi
We present an optimization algorithm to construct pseudopotentials and use it to generate a set of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials for elements up to Z…
Ab initio investigation of the melting line of nitrogen at high pressure
Davide Donadio, Leonardo Spanu, Ivan Duchemin +2
Understanding the behavior of molecular systems under pressure is a fundamental problem in condensed matter physics. In the case of nitrogen, the determination of the phase diagram…
A unified electrostatic and cavitation model for first-principles molecular dynamics in solution
Damian A. Scherlis, Jean-Luc Fattebert, Francois Gygi +2
The electrostatic continuum solvent model developed by Fattebert and Gygi is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechan…
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…
Structure and bonding of dense liquid oxygen from first principles simulations
Burkhard Militzer, Francois Gygi, Giulia Galli
Using first principles simulations we have investigated the structural and bonding properties of dense fluid oxygen up to 180 GPa. We have found that band gap closure occurs in the…
On the structure and stability of germanium nanoparticles
Laurent Pizzagalli, Giulia Galli, John E. Klepeis +1
In order to control and tailor the properties of nanodots, it is essential to separate the effects of quantum confinement from those due to the surface, and to gain insight into th…
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…