261 citations · 687 across the 8 of their papers we have counts for
8 papers
Migration of Mg and other interstitial metal dopants in GaN
Giacomo Miceli, Alfredo Pasquarello
The minimum energy paths for the migration of interstitial Mg in wurtzite GaN are studied through density functional calculations. The study also comprises Li, Na, and Be dopants t…
Energetics of native point defects in GaN: a density-functional study
Giacomo Miceli, Alfredo Pasquarello
We study the formation energies of native point defects in GaN through density-functional theory. In our first-principles scheme, the band edges are positioned in accord with hybri…
Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets
Giacomo Miceli, Jürg Hutter, Alfredo Pasquarello
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when…
Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions
Giacomo Miceli, Stefano de Gironcoli, Alfredo Pasquarello
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional au…
Self-compensation due to point defects in Mg-doped GaN
Giacomo Miceli, Alfredo Pasquarello
Using hybrid density functional theory, we address point defects susceptible to cause charge compensation upon Mg doping of GaN. We determine the free energy of formation of the ni…
A neural network interatomic potential for the phase change material GeTe
Gabriele C. Sosso, Giacomo Miceli, Sebastiano Caravati +2
GeTe is a prototypical phase change material of high interest for applications in optical and electronic non-volatile memories. We present an interatomic potential for the bulk pha…
Nuclear quantum effects in ab initio dynamics: theory and experiments for lithium imide
Michele Ceriotti, Giacomo Miceli, Antonino Pietropaolo +5
Owing to their small mass, hydrogen atoms exhibit strong quantum behavior even at room temperature. Including these effects in first principles calculations is challenging, because…
Static disorder and structural correlations in the low temperature phase of lithium imide
Giacomo Miceli, Michele Ceriotti, Marco Bernasconi +1
Based on ab-initio molecular dynamics simulations, we investigate the low temperature crystal structure of Li2NH which in spite of its great interest as H-storage material is still…