Giacomo Francesco Leonardo Miceli

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We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The adopted scheme offers ...

Phase change materials are of great interest as active layers in rewritable optical disks and novel electronic nonvolatile memories. These applications rest on a fast and reversible transformation between the amorphous and crystalline phases upon heating, ...

Using density functional calculations, we study a set of candidate defects for Fermi-level pinning at GaAs/oxide interfaces. The set of considered defects comprises both bulklike and interfacial defects, including As antisites, Ga and As dangling bonds, th ...

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 ...

Through first-principles simulation methods, we assign the origin of Fermi-level pinning at GaAs surfaces and interfaces to the bistability between the As-As dimer and two As dangling bonds, which transform into each other upon charge trapping. This defect ...

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 ...

We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a ...

Charge transition levels of the As-As dimer and the Ga dangling bond at GaAs/Al2O3 interfaces are determined through density-functional calculations. The same parent interface model structure is used as a starting point for creating both defects providing ...

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 ...

Arsenic 2p core-level shifts at GaAs/Al2O3 interfaces are determined with respect to bulk GaAs through density functional calculations. Atomistic interface models are constructed in which As atoms are found in various chemical environments. Both Ga-termina ...

Charge transition levels of the As-As dimer defect at the InGaAs/Al2O3 interface are determined through density-functional calculations. At variance with the GaAs/Al2O3 interface where this defect gives rise to states within the band gap, its defect levels ...

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 ...

An arsenic related defect at the In0.53Ga0.47As/oxide interface is studied through density functional theory. This defect corresponds to an As-As timer which transforms into two doubly occupied As dangling bonds upon capture of two electrons. The defect ch ...

The energy levels of the As-As dimer defect at GaAs/oxide interfaces are accurately determined within a hybrid functional scheme and aligned with respect to the GaAs band gap. An As-As dimer is constructed at a model interface between GaAs and kappa-Al2O3, ...

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 hybrid density functional calculations, thus yielding a band-gap in agreement wit ...

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 ...

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 ...

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 ...

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 ...

Giacomo Francesco Leonardo Miceli

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Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations

Fermi-level pinning through defects at GaAs/oxide interfaces: A density functional study

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

Origin of Fermi-level pinning at GaAs surfaces and interfaces

Electronic Levels of Excess Electrons in Liquid Water

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

Defect levels at GaAs/Al2O3 interfaces: As-As dimer vs. Ga dangling bond

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

First principles study of As 2p core-level shifts at GaAs/Al2O3 interfaces

Defect energy levels of the As-As dimer at InGaAs/oxide interfaces: A first principles study

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

Arsenic related defect states resonant with the semiconductor conduction band at the In0.53Ga0.47As/oxide interface: A density functional study

Accurate determination of charge transition levels of the As-As dimer defect at GaAs/oxide interfaces through hybrid functionals

Energetics of native point defects in GaN: A density-functional study

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

Ab initio Electronic Structure of Liquid Water

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

Migration of Mg and other interstitial metal dopants in GaN