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Nicola Marzari

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Publications associées (224)

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First-principles predictions of Hall and drift mobilities in semiconductors

Nicola Marzari, Samuel Poncé

Carrier mobility is at the root of our understanding of electronic devices. We present a unified methodology for the parameter-free calculations of phonon-limited drift and Hall carrier mobilities in real materials within the framework of the Boltzmann tra ...

AMER PHYSICAL SOC2021

Relative Abundance of Z(2) Topological Order in Exfoliable Two-Dimensional Insulators

Nicola Marzari, Marco Gibertini, Davide Campi, Antimo Marrazzo, Nicolas Frank Mounet

Quantum spin Hall insulators make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. In the presence of time-reversal symmetry, Z(2) topological order distinguishes the topological phase f ...

AMER CHEMICAL SOC2019

Unsupervised landmark analysis for jump detection in molecular dynamics simulations

Nicola Marzari, Leonid Kahle

Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states of the system's free energy surface. However, the analysis of trajectories for r ...

AMER PHYSICAL SOC2019

Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction

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

Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals

Nicola Marzari, Luca Binci

Spin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices. However, accurately modeling these in transition-metal and rare-earth compounds remains a form ...

2025

Revised self-consistent continuum solvation in electronic-structure calculations

Nicola Marzari, Oliviero Andreussi

The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. ...

2012

Ion Transport at Polymer-Argyrodite Interfaces

Nicola Marzari, Sokseiha Muy

Solid-state electrolytes, particularly polymer/ceramic composite electrolytes, are emerging as promising candidates for lithium-ion batteries due to their high ionic conductivity and mechanical flexibility. The interfaces that arise between the inorganic a ...

2024

Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3

Nicola Marzari, Iurii Timrov, Michele Kotiuga, Lorenzo Bastonero

We present a first-principles study of the low-temperature rhombohedral phase of BaTiO3 using Hubbardcorrected density-functional theory. By employing density-functional perturbation theory, we compute the onsite Hubbard U for Ti(3d) states and the intersi ...

Amer Physical Soc2023

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

Nicola Marzari

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

Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW

Nicola Marzari, Nicola Colonna, Paolo Umari

The Bethe Salpeter equation (BSE) can be applied to compute from first-principles optical spectra that include the effects of screened electron hole interactions. As input, BSE calculations require single-particle states, quasiparticle energy levels, and t ...

AMER CHEMICAL SOC2019

Shear and Breathing Modes of Layered Materials

Nicola Marzari, Giovanni Pizzi, Marco Gibertini

Layered materials (LMs), such as graphite, hexagonal boron nitride, and transition-metal dichalcogenides, are at the center of an ever-increasing research effort, due to their scientific and technological relevance. Raman and infrared spectroscopies are ac ...

AMER CHEMICAL SOC2021

In Situ Nucleation-Decoupled and Site-Specific Incorporation of angstrom-Scale Pores in Graphene Via Epoxidation

Nicola Marzari, Kumar Varoon Agrawal, Victor Carle Adrien Boureau, Luis Francisco Villalobos Vazquez de la Parra, Shiqi Huang, Heng-Yu Chi, Shaoxian Li, Kuang-Jung Hsu, Luc Sébastien Bondaz, Mohammad Tohidivahdat

Generating pores in graphene by decoupled nucleation and expansion is desired to achieve a fine control over the porosity, and is desired to advance several applications. Herein, epoxidation is introduced, which is the formation of nanosized epoxy clusters ...

Wiley-V C H Verlag Gmbh2022

Nanoscale-Resolved Surface-to-Bulk Electron Transport in CsPbBr3 Perovskite

Majed Chergui, Nicola Marzari, Marco Grioni, Alberto Crepaldi, Michele Puppin, Nicola Colonna, Gianmarco Gatti, Serhii Polishchuk

Describing the nanoscale charge carrier transport at surfaces and interfaces is fundamental for designing highperformance optoelectronic devices. To achieve this, we employ time-and angle-resolved photoelectron spectroscopy with ultraviolet pump and extrem ...

AMER CHEMICAL SOC2022

A photodetector based on the non-centrosymmetric 2D pseudo-binary chalcogenide MnIn2Se4

Lorenzo Bastonero, Nicola Marzari, Mouyi Weng

Due to their attractive band gap properties and van der Waals structure, 2D binary chalcogenide materials have been widely investigated in the last decade, finding applications in several fields such as catalysis, spintronics, and optoelectronics. Ternary ...

Royal Society of Chemistry2025

Self-assembled quantum dots in a nanowire system for quantum photonics

Nicola Marzari, Anna Fontcuberta i Morral, Marco Cantoni, Martin Heiss, Eleonora Russo, Sonia Conesa Boj, Yannik Fontana, Bernt Ketterer

Quantum dots embedded within nanowires represent one of the most promising technologies for applications in quantum photonics. Whereas the top-down fabrication of such structures remains a technological challenge, their bottom-up fabrication through self-a ...

Nature Publishing Group2013

BOLTZWANN: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

Nicola Marzari, Giovanni Pizzi

We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite system are solved i ...

Elsevier Science Bv2014

Equipartition of Energy Defines the Size-Thickness Relationship in Liquid-Exfoliated Nanosheets

Nicola Marzari, Davide Campi, David Daniel O'Regan

Liquid phase exfoliation is a commonly used method to produce 2D nanosheets from a range of layered crystals. However, such nanosheets display broad size and thickness distributions and correlations between area and thickness, issues that limit nanosheet a ...

AMER CHEMICAL SOC2019

Role of OH Intermediates during the Au Oxide Electro-Reduction at Low pH Elucidated by Electrochemical Surface-Enhanced Raman Spectroscopy and Implicit Solvent Density Functional Theory

Nicola Marzari, Francesco Nattino

Molecular understanding of the electrochemical oxidation of metals and the electro-reduction of metal oxides is of pivotal importance for the rational design of catalyst-based devices where metal(oxide) electrodes play a crucial role. Operando monitoring a ...

AMER CHEMICAL SOC2020

Self-consistent continuum solvation (SCCS): The case of charged systems

Nicola Marzari, Oliviero Andreussi

The recently developed self-consistent continuum solvation model (SCCS) [O. Andreussi, I. Dabo, and N. Marzari, J. Chem. Phys. 136, 064102 (2012)] is applied here to charged species in aqueous solutions. Describing ions in solution represents a great chall ...

Amer Inst Physics2013

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

Nicola Marzari, Marnik Bercx, Carl Simon Adorf, Elena Gazzarrini

Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space. We highlight he ...

Nature Portfolio2024