164 citations · 189 across the 4 of their papers we have counts for
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Diffusion and desorption of SiH3 on hydrogenated H:Si(100)-(2x1) from first principles
Michele Ceriotti, Marco Bernasconi
We have studied diffusion pathways of a silyl radical adsorbed on the hydrogenated Si (100)-(2x1) surface by density-functional theory. The process is of interest for the growth of…
Ab initio study of the vibrational properties of crystalline TeO2: The alpha, beta, and gamma phases
Michele Ceriotti, Fabio Pietrucci, Marco Bernasconi
Based on density functional perturbation theory, we have studied the vibrational properties of three crystalline phases of tellurium dioxide: paratellurite alpha-TeO2, tellurite be…
Simulation of structural phase transitions by metadynamics
R. Martonak, A. Laio, M. Bernasconi +3
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various k…
Ab-initio simulation of photoinduced transformation of small rings in amorphous silica
D. Donadio M. Bernasconi
We have studied the photoinduced transformation of small rings (3-membered) in amorphous silica by Car-Parrinello simulations. The process of ring opening leading to the formation…