Publications by Alfredo Pasquarello

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When described through a plane-wave basis set, the inclusion of exact nonlocal exchange in hybrid functionals gives rise to a singularity, which slows down the convergence with the density of sampled k points in reciprocal space. In this work, we investiga ...

We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...

We calculate charge transition levels of various defects at the SiC/SiO2 interface within a scheme based on hybrid density functionals, which accurately reproduce the involved band gaps and band offsets. The defect levels are first evaluated in bulk models ...

Aqueous Zn-ion batteries, which are being proposed as large-scale energy storage solutions because of their unparalleled safety and cost advantage, are composed of a positive host (cathode) material, a metallic zinc anode, and a mildly acidic aqueous elect ...

We carried out an ab initio molecular dynamics simulation of liquid hydrogen. chloride (l-HCl) at a temperature of 313 K. Comparison with inelastic neutron scattering data shows that the simulation achieves an overall good description of the structural correlations, improving significantly upon a description based on classical interaction potentials. Despite some minor differences between theory and experiment in the H-H partial structure factor, the simulation gives a description of the hydrogen bonding in

We model the fundamental kinetic processes occurring during silicon oxidation at the atomic scale. We first focus on the diffusion of the, neutral O-2 molecule through the oxide layer. By combining ab initio and classical simulations, we derive a statistical description for the O-2 potential energy landscape in the oxide. Statistical distributions are then mapped onto lattice models to investigate the O-2 diffusive process in the bulk oxide and across an oxide layer at the Si(l 00)-SiO2 interface. We find t

Using first principles methods, we systematically study the crucial steps of CVD growth of CNTs, the binding and the diffusion of the carbon feedstock as well as the nucleation of CNTs. Late transition (Ni, Pd, Pt) and coinage (Cu, Ag, Au) metal catalysts ...

Formation energies of C, Si, and Ge defects in beta-Ga2O3 are studied through hybrid functional calculations. The interstitial defects of these elements generally occur at higher energies than their substitutional counterparts, but are more stable at low F ...

We develop a unified theoretical framework encompassing one-body and many-body forms of self-interaction. We find an analytic expression for both the one-body and the many-body self-interaction energies, and quantitatively connect the two expressions throu ...

The Ge core-level shift across the Ge/GeO2 interface is determined within semilocal and hybrid density functional schemes. We first assess the accuracy achieved within these theoretical frameworks by comparing calculated and measured core-level shifts for ...

We propose a definition for the dipole of an individual molecule in a molecular solid or fluid. This problem is currently dealt with by partitioning-according to some prescription-the continuous electron density of the condensed phase. Instead, here we focus directly on the coupling of externally applied electric fields to the molecular motion. Our concept of dipole is therefore based on experimentally accessible quantities, such as the infrared spectra and, more generally, the low-frequency dielectric prop

The microscopic origin of the intermediate phase in two prototypical covalently bonded A(x)B(1-x) network glass forming systems, where A=Ge or Si, B=Se, and 0

We present a procedure for addressing extrinsic defects in amorphous oxides, in which the most stable defect configurations are identified through ab initio molecular dynamics in various charge states and studied through hybrid functional calculations. The ...

Charge-transfer-to-solvent states in aqueous halides are ideal systems for studying the electron-transfer dynamics to the solvent involving a complex interplay between electronic excitation and solvent polarization. Despite extensive experimental investiga ...

Using a density-functional framework, we investigate the vibrational spectra of vitreous SiO2 to determine to what extent these spectra provide information about the medium-range structure of the oxide network. We carry out a comparative study involving th ...

The dielectric properties of tetragonal hybrid perovskite CH3NH3PbI3 are studied through molecular dynamics at a temperature of 300 K in the presence of a finite electric field. The high-frequency dielectric constant epsilon(infinity), is found to be 4.5 a ...

We align the band edges of BiVO4 at the interface with liquid water by combining advanced electronic-structure calculations, molecular dynamics simulations, and a computational hydrogen electrode. After accounting for spin–orbit coupling and thermal and nu ...

We determine the band alignment at the CaF2/Si(111) interface through various advanced electronic structure methods. This interface is experimentally well studied and serves as an ideal test case to examine the accuracy of theoretical schemes. We use both ...

We investigate the solvation effect of water on the overpotentials of the oxygen evolution reaction on rutile TiO2 by applying the thermodynamic integration method on atomistic model interfaces with and without the water molecules. We compare the results a ...

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 ...

Alfredo Pasquarello

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Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels

Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO2 interface through hybrid functionals

Oxide versus Nonoxide Cathode Materials for Aqueous Zn Batteries: An Insight into the Charge Storage Mechanism and Consequences Thereof

Ab initio molecular dynamics of liquid hydrogen chloride

Atomic-scale modelling of kinetic processes occurring during silicon oxidation

Metal catalyst in CVD growth of carbon nanotubes: role of chemical composition

Defect Formation Energies of Interstitial C, Si, and Ge Impurities in beta-Ga2O3

Polarons free from many-body self-interaction in density functional theory

Germanium core-level shifts at Ge/GeO2 interfaces through hybrid functionals

Dynamical monopoles and dipoles in a condensed molecular system: The case of liquid water

Atomic structure of the two intermediate phase glasses SiSe4 and GeSe4

Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

Dynamics of the charge transfer to solvent process in aqueous iodide

Medium-range structure of vitreous SiO2 obtained through first-principles investigation of vibrational spectra

Low-Frequency Dielectric Response of Tetragonal Perovskite CH3NH3PbI3

pH-Dependent Catalytic Reaction Pathway for Water Splitting at the BiVO4−Water Interface from the Band Alignment

Band alignment at the CaF2/Si(111) interface through advanced electronic structure calculations

Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface

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