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Nicola Marzari

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Publications associées (224)

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Charged Adsorbates on Metallic Surfaces from Periodic to Open Boundary Conditions

Nicola Marzari, Nicéphore Arthur François Bonnet

Understanding the thermodynamics of adsorbates on surfaces is central to many (electro)catalysis applications. In first-principles calculations, additional challenges arise when considering charged adsorbates owing to long-range electrostatic interactions ...

American Chemical Society (ACS)2025

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions

Nicola Marzari, Giovanni Pizzi

wannier90 is a program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWFs in real spac ...

Elsevier Science Bv2014

Thermoelastic properties of alpha-iron from first-principles

Nicola Marzari, Daniele Dragoni

We calculate the thermomechanical properties of alpha-iron, and in particular its isothermal and adiabatic elastic constants, using first-principles total-energy and lattice-dynamics calculations, minimizing the quasiharmonic vibrational free energy under ...

American Physical Society2015

Complex magnetic structure and spin waves of the noncollinear antiferromagnet Mn5Si3

Nicola Marzari, Flaviano José Dos Santos

The investigations of the interconnection between micro- and macroscopic properties of materials hosting noncollinear antiferromagnetic ground states are challenging. These forefront studies are crucial for unraveling the underlying mechanisms at play, whi ...

AMER PHYSICAL SOC2022

Thermal Transport in Crystals as a Kinetic Theory of Relaxons

Nicola Marzari, Andrea Cepellotti

Thermal conductivity in dielectric crystals is the result of the relaxation of lattice vibrations described by the phonon Boltzmann transport equation. Remarkably, an exact microscopic definition of the heat carriers and their relaxation times is still mis ...

American Physical Society2016

Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations

Nicola Marzari, Iurii Timrov, Matteo Cococcioni

The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently introduced approach based on density-fu ...

AMER PHYSICAL SOC2021

Solvent-Aware Interfaces in Continuum Solvation

Nicola Marzari, Oliviero Andreussi, Francesco Nattino, Nicolas Georg Hörmann

Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key ingredient of co ...

AMER CHEMICAL SOC2019

Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties

Nicola Marzari

Predictive modeling of two-dimensional (2D) materials is at the crossroad of two current rapidly growing interests: 2D materials per se, massively sought after and explored in experimental laboratories, and materials theoretical-computational models in gen ...

2021

Evidence of Large Polarons in Photoemission Band Mapping of the Perovskite Semiconductor CsPbBr3

Matthias Wolf, Majed Chergui, Nicola Marzari, Marco Grioni, Alberto Crepaldi, Michele Puppin, Nicola Colonna, Gianmarco Gatti, Serhii Polishchuk, Riccardo De Gennaro, Thomas Roland Barillot

Lead-halide perovskite (LHP) semiconductors are emergent optoelectronic materials with outstanding transport properties which are not yet fully understood. We find signatures of large polaron formation in the electronic structure of the inorganic LHP CsPbB ...

AMER PHYSICAL SOC2020

Emergent dual topology in the three-dimensional Kane-Mele Pt2HgSe3

Nicola Marzari, Marco Gibertini, Antimo Marrazzo

Recently, the very first large-gap Kane-Mele quantum spin Hall insulator was predicted to be monolayer jacutingaite (Pt2HgSe3), a naturally occurring exfoliable mineral discovered in Brazil in 2008. The stacking of quantum spin Hall monolayers into a van-d ...

AMER PHYSICAL SOC2020

Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials

Nicola Marzari, Marco Gibertini, Samuel Poncé, Massimiliano Stengel

Charge transport plays a crucial role in manifold potential applications of two-dimensional materials, in-cluding field-effect transistors, solar cells, and transparent conductors. At most operating temperatures, charge transport is hindered by scattering ...

AMER PHYSICAL SOC2023

The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study

Nicola Marzari, Aris Marcolongo, Leonid Kahle

We study the oxo-hexametallate Li7TaO6 with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of similar to 0.29 eV and a high ionic conductivity of 5.7 x 10(-4) S cm(-1) at room temperature (30 ...

ELSEVIER2020

Gate Control of Spin-Layer-Locking FETs and Application to Monolayer LuIO

Nicola Marzari, Antimo Marrazzo, Thibault Daniel Pierre Sohier

A recent 2D spinFET concept proposes to switch electrostatically between two separate sublayers with strong and opposite intrinsic Rashba effects, exploiting the spin-layer-locking mechanism in centrosymmetric materials with local dipole fields. Here, we p ...

AMER CHEMICAL SOC2021

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Nicola Marzari, Iurii Timrov, Matteo Cococcioni

Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e- ...

AMER PHYSICAL SOC2021

Phonon-Assisted Luminescence in Defect Centers from Many-Body Perturbation Theory

Nicola Marzari, Francesco Libbi

Phonon-assisted luminescence is a key property of defect centers in semiconductors, and can be measured to perform the readout of the information stored in a quantum bit, or to detect temperature variations. The investigation of phonon-assisted luminescenc ...

AMER PHYSICAL SOC2022

Thermal conductivity of glasses: first-principles theory and applications

Nicola Marzari, Michele Simoncelli

Predicting the thermal conductivity of glasses from first principles has hitherto been a very complex problem. The established Allen-Feldman and Green-Kubo approaches employ approximations with limited validity-the former neglects anharmonicity, the latter ...

NATURE PORTFOLIO2023

First-principles Hubbard parameters with automated and reproducible workflows

Nicola Marzari, Sebastiaan Philippe Huber

We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard U and V parameters from first-principles. By leveraging density-functional perturbation theory, the computation of the Hubbard parameters is efficiently pa ...

Springer Science and Business Media LLC2025

Defect ordering and defect-domain-wall interactions in PbTiO3: A first-principles study

Nava Setter, Nicola Marzari, Dragan Damjanovic, Anand Chandrasekaran

The properties of ferroelectric materials, such as lead zirconate titanate (PZT), are heavily influenced by the interaction of defects with domain walls. These defects are either intrinsic or are induced by the addition of dopants. We study here PbTiO3 (th ...

Amer Physical Soc2013

Halogen-bond driven self-assembly of perfluorocarbon monolayers on silicon nitride

Nicola Marzari, Antonio Abate, Ngoc Linh Nguyen

The self-assembly of a single layer of organic molecules on a substrate is a powerful strategy to modify surfaces and interfacial properties. Thiolates, silanes, phosphonates and carboxylates are widely used head-groups to link organic molecules to specifi ...

Royal Society of Chemistry2019

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

Nicola Marzari, Oliviero Andreussi

The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-tri ...

Amer Inst Physics2016