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Nicola Marzari

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Publications associées (234)

Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction

Emad Oveisi, Nicola Marzari, Oliviero Andreussi, Raffaella Buonsanti, Anna Loiudice, Nicolas Georg Hörmann, Jianfeng Huang, Gian Luca De Gregorio

In catalysis science stability is as crucial as activity and selectivity. Understanding the degradation pathways occurring during operation and developing mitigation strategies will eventually improve catalyst design, thus facilitating the translation of b ...

Nature Research2018

Ab Initio Simulation of Band-to-Band Tunneling FETs With Single- and Few-Layer 2-D Materials as Channels

Nicola Marzari, Cédric Klinkert, Davide Campi

Full-band atomistic quantum transport simulations based on first principles are employed to assess the potential of band-to-band tunneling FETs (TFETs) with a 2-D channel material as future electronic circuit components. We demonstrate that single-layer (S ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2018

Precision and efficiency in solid-state pseudopotential calculations

Nicolas Frank Mounet, Nicola Marzari, Ivano Eligio Castelli, Gianluca Prandini, Antimo Marrazzo

Despite the enormous success and popularity of density-functional theory, systematic verification and validation studies are still limited in number and scope. Here, we propose a protocol to test publicly available pseudopotential libraries, based on sever ...

2018

Piezoelectric softening by Nb substitution in (Ba,Pb)ZrO

Dragan Damjanovic, Nava Setter, Alberto Biancoli, Nicola Marzari, David Bahati

Donor doping is commonly applied for softening of the piezoelectric and dielectric properties and facilitation of polarization switching in the ubiquitous Pb(Zr,Ti)O-3 [PZT] ceramics. The origin of the donor-dopant effects is not entirely clear. (Pb,Ba)ZrO ...

Wiley-Blackwell2017

Breakdown of Optical Phonons' Splitting in Two-Dimensional Materials

Nicola Marzari, Marco Gibertini, Thibault Daniel Pierre Sohier

We investigate the long-wavelength dispersion of longitudinal and transverse optical phonon modes in pillar two-diinensional materials, mriltilayers, and their heterostructures. Using analytical models and density-functional perturbation theory in a two-di ...

Amer Chemical Soc2017

Highly Active and Stable Iridium Pyrochlores for Oxygen Evolution Reaction

Nicola Marzari, Ivano Eligio Castelli

Proton exchange membrane water electrolysis (PEMWE) is a promising technology for electricity-to-fuel conversion which allows for direct production of hydrogen from water. One of the key problems limiting widespread implementation of PEMWE into energy syst ...

Amer Chemical Soc2017

Boltzmann Transport in Nanostructures as a Friction Effect

Nicola Marzari, Andrea Cepellotti

Surface scattering is the key limiting factor to thermal transport in dielectric crystals as the length scales are reduced or when temperature is lowered. To explain this phenomenon, it is commonly assumed that the mean free paths of heat carriers are boun ...

Amer Chemical Soc2017

Unraveling Thermodynamics, Stability, and Oxygen Evolution Activity of Strontium Ruthenium Perovskite Oxide

Nicola Marzari, Ivano Eligio Castelli, Xi Cheng

Extensive investigations in understanding the functional mechanisms of metal oxides behind oxygen evolution have been carried out since an electrolyzer has demonstrated promising possibilities as a device to produce hydrogen for electrochemical energy conv ...

Amer Chemical Soc2017

Transport waves as crystal excitations

Nicola Marzari, Andrea Cepellotti

We introduce the concept of transportwaves by showing that the linearized Boltzmann transport equation admits excitations in the form of waves that have well-defined dispersion relations and decay times. Crucially, these waves do not represent single-parti ...

Amer Physical Soc2017

Enhanced Proton Conductivity in Y-Doped BaZrO3 via Strain Engineering

Alexander Wokaun, Nicola Marzari, Aris Marcolongo

The effects of stress-induced lattice distortions (strain) on the conductivity of Y-doped BaZrO3, a high-temperature proton conductor with key technological applications for sustainable electrochemical energy conversion, are studied. Highly ordered epitaxi ...

2017

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

Roberto Car, Nicola Marzari, Oliviero Andreussi, Emine Küçükbenli, Ngoc Linh Nguyen, Riccardo Sabatini, Giorgia Fugallo, Lorenzo Paulatto, Matteo Cococcioni, Nicola Colonna, Iurii Timrov, Andrea Floris, Andrea Ferretti

QUANTUM ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body per ...

Iop Publishing Ltd2017

Ionic correlations and failure of Nernst-Einstein relation in solid-state electrolytes

Nicola Marzari, Aris Marcolongo

A microscopic understanding of fast ionic transport is fundamental to design novel solid-state electrolytes. We address the role of correlations in these systems and study in detail the tracer and charge diffusion coefficients, deriving a novel inequality ...

Amer Physical Soc2017

Determination of Conduction and Valence Band Electronic Structure of LaTiOxNy Thin Film

Alexander Wokaun, Nicola Marzari, Ivano Eligio Castelli

The nitrogen substitution into the oxygen sites of several oxide materials leads to a reduction of the band gap to the visible-light energy range, which makes these oxynitride semiconductors potential photocatalysts for efficient solar water splitting. Oxy ...

Wiley-V C H Verlag Gmbh2017

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

Nicola Marzari, Oliviero Andreussi

We present an implicit solvation approach where the interface-between the quantum-mechanical solute and the surrounding environment is, described by a fully continuous permittivity built up with atomic-centered "soft" spheres. This approach combines many o ...

Amer Chemical Soc2017

Asymmetric structure of 90 deg. domain walls and interactions with defects in PbTiO3

Dragan Damjanovic, Nava Setter, Nicola Marzari, Anand Chandrasekaran, Ludwig Feigl, Xiankui Wei

We investigate the atomistic structure of ferroelastic-ferroelectric 90 degrees domain walls in PbTiO3 with first-principles calculations and high-resolution scanning transmission electron microscopy. We find sharp discontinuities in the variation of latti ...

Amer Physical Soc2016

First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals

Nicola Marzari, Giovanni Borghi, Andrea Ferretti

The need to interpret ultraviolet photoemission data strongly motivates the refinement of first-principles techniques that are able to accurately predict spectral properties. In this work, we employ Koopmans-compliant functionals, constructed to enforce pi ...

Amer Chemical Soc2016

Reproducibility in density functional theory calculations of solids

François Gygi, Nicola Marzari, Gian-Marco Rignanese, Lorenzo Paulatto, Ivano Eligio Castelli, Matthias Scheffler

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the ...

American Association for the Advancement of Science2016

Rippling ultrafast dynamics of suspended 2D monolayers, graphene

Nicola Marzari, Andrea Cepellotti, Giovanni Maria Vanacore

Here, using ultrafast electron crystallography (UEC), we report the observation of rippling dynamics in suspended monolayer graphene, the prototypical and most-studied 2D material. The high scattering cross-section for electron/matter interaction, the atom ...

National Academy of Sciences2016

AiiDA: automated interactive infrastructure and database for computational science

Nicola Marzari, Andrea Cepellotti, Giovanni Pizzi, Riccardo Sabatini, Boris Kozinsky

Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts. Notwithstanding this prevalence and impact, it is often still performed using the renaissance model of individual artisans gathered in a ...

Elsevier Science Bv2016

Performance of arsenene and antimonene double-gate MOSFETs from first principles

Nicola Marzari, Giovanni Pizzi, Marco Gibertini

In the race towards high-performance ultra-scaled devices, two-dimensional materials offer an alternative paradigm thanks to their atomic thickness suppressing short-channel effects. It is thus urgent to study the most promising candidates in realistic con ...

Nature Publishing Group2016

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