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Alfredo Pasquarello

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Related publications (226)

Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Alfredo Pasquarello, Igor Reshetnyak, Thomas Bischoff

We describe a nonempirical procedure for achieving accurate band gaps of extended systems through the insertion of suitably defined potential probes. By enforcing Koopmans' condition on the resulting localized electronic states, we determine the optimal fr ...

2019

Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

Alfredo Pasquarello, Wei Chen, Julia Anna Wiktor, Thomas Bischoff

Nonempirical hybrid functionals are investigated for band-gap predictions of inorganic metal-halide perovskites belonging to the class CsBX3, with B = Ge, Sn, Pb and X = Cl, Br, I. We consider both global and range-separated hybrid functionals and determin ...

2019

Picture of the wet electron: a localized transient state in liquid water

Alfredo Pasquarello, Francesco Ambrosio, Michele Pizzochero

A transient state of the excess electron in liquid water preceding the development of the solvation shell, the so-called wet electron, has been invoked to explain spectroscopic observations, but its binding energy and atomic structure have remained highly ...

2019

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

Alfredo Pasquarello, Zhendong Guo, Francesco Ambrosio

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 ...

American Physical Society (APS)2019

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

Alfredo Pasquarello, Assil Bouzid

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 ...

WILEY-V C H VERLAG GMBH2019

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

Alfredo Pasquarello, Assil Bouzid

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 ...

2019

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Alfredo Pasquarello, Nicola Marzari, Oliviero Andreussi, Zhendong Guo, Francesco Ambrosio

Quantum mechanical simulations that include the effects of the liquid environment are highly relevant for the characterization of solid-liquid interfaces, which is crucial for the design of a wide range of devices. In this work we present a rigorous and sy ...

2019

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

Alfredo Pasquarello, Francesco Ambrosio, Patrick Gono

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 ...

2019

Electron and Hole Polarons at the BiVO4-Water Interface

Alfredo Pasquarello, Julia Anna Wiktor

We determine the transition levels of electron and hole polarons at the BiVO4-water interface through thermodynamic integration within a hybrid functional scheme, thereby accounting for the liquid nature of the water component. The electron polaron is foun ...

2019

Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics

Alfredo Pasquarello, Assil Bouzid, Patrick Gono

The pathway of the oxygen evolution reaction at the Pt(111)/water interface is disclosed through constant Fermi level molecular dynamics. Upon the application of a positive bias potential H2Oads and OHads adsorbates are found to arrange in a hexagonal latt ...

2019

Reactivity and energy level of a localized hole in liquid water

Alfredo Pasquarello, Francesco Ambrosio

We study the reactivity and the energy level associated with the reduction of the H2O+ radical cation in liquid water by combining ab initio molecular dynamics simulations at the hybrid functional level, a grand-canonical formulation of solutes in aqueous ...

2018

Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential

Alfredo Pasquarello, Assil Bouzid

Based on constant Fermi-level molecular dynamics and a proper alignment scheme, we perform simulations of the Pt(111)/water interface under variable bias potential referenced to the standard hydrogen electrode (SHE). Our scheme yields a potential of zero c ...

2018

pH-Dependent Surface Chemistry from First Principles: Application to the BiVO4(010)-Water Interface

Alfredo Pasquarello, Francesco Ambrosio, Julia Anna Wiktor

2018

Absolute Energy Levels of Liquid Water

Alfredo Pasquarello, Zhendong Guo, Francesco Ambrosio

2018

Partial vibrational density of states for amorphous solids from inelastic neutron scattering

Alfredo Pasquarello, Luigi Giacomazzi

We introduce coherent inelastic neutron scattering with isotope substitution as a technique for measuring site-specific information on the vibrational dynamics of amorphous solids. The technique is used to extract experimentally the partial vibrational den ...

2018

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Alfredo Pasquarello

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Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

Picture of the wet electron: a localized transient state in liquid water

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

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

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

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

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

Electron and Hole Polarons at the BiVO4-Water Interface

Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics

Reactivity and energy level of a localized hole in liquid water

Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential

pH-Dependent Surface Chemistry from First Principles: Application to the BiVO4(010)-Water Interface

Absolute Energy Levels of Liquid Water

Partial vibrational density of states for amorphous solids from inelastic neutron scattering

Nonempirical hybrid functionals for band gaps and polaronic distortions in solids

Role of Polarons in Water Splitting: The Case of BiVO4

Hole diffusion across leaky amorphous TiO2 coating layers for catalytic water splitting at photoanodes

Surface Polarons Reducing Overpotentials in the Oxygen Evolution Reaction

Comment on "Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors"