Publications de Giacomo Francesco Leonardo Miceli

Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators

Alfredo Pasquarello, Wei Chen, Giacomo Francesco Leonardo Miceli

2018

Nonempirical hybrid functionals for band gaps and polaronic distortions in solids

Alfredo Pasquarello, Wei Chen, Giacomo Francesco Leonardo Miceli, Igor Reshetnyak

2018

Electronic Levels of Excess Electrons in Liquid Water

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Francesco Ambrosio

We provide a consistent description of the electronic levels associated with localized and delocalized excess electrons in liquid water by combining hybrid-functional molecular dynamics simulations with a grand canonical formulation of solutes in aqueous s ...

Amer Chemical Soc2017

Oxygen DX center in In0.17Al0.83N: Nonradiative recombination and persistent photoconductivity

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Rocco Meli

Using a hybrid density-functional scheme, we address the O impurity substitutional to N (O-N) in In0.17Al0.83N. Our modelling supports In clustering to account for the strong band-gap bowing observed in InxAl1-xN alloys. To study the ON defect in In0.17Al0 ...

American Institute of Physics2017

Migration of Mg and other interstitial metal dopants in GaN

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

The minimumenergy paths for the migration of interstitialMgin wurtziteGaNare studiedthroughdensityfunctional calculations. The study also comprises Li, Na, and Be dopants to examine the dependence on size and charge of the dopant species. In all cases cons ...

Wiley-Blackwell2017

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In both frameworks, t ...

Amer Chemical Soc2016

Self-compensation due to point defects in Mg-doped GaN

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

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 nitrogen vacancy and of several Mg-related defects. The entropic contribution ...

Amer Physical Soc2016

Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Francesco Ambrosio

We study structural, dynamical, and electronic properties of liquid water through ab initio molecular dynamics (MD) simulations based on a hybrid functional which includes nonlocal van der Waals (vdW) interactions. The water dimer, the water hexamer, and t ...

Amer Chemical Soc2016

Ab initio Electronic Structure of Liquid Water

Alfredo Pasquarello, Wei Chen, Giacomo Francesco Leonardo Miceli, Francesco Ambrosio

Self-consistent GW calculations with efficient vertex corrections are employed to determine the electronic structure of liquid water. Nuclear quantum effects are taken into account through ab initio path-integral molecular dynamics simulations. We reveal a ...

American Physical Society2016

Band alignment and chemical bonding at the GaAs/Al2O3 interface: A hybrid functional study

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Davide Colleoni

The band alignment at the interface between GaAs and amorphous Al2O3 is studied through the use of hybrid functionals. For the oxide component, a disordered model is generated through density-functional molecular dynamics. The achieved structure shows good ...

2015