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Nicola Marzari

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Publications associées (234)

Automated mixing of maximally localized Wannier functions into target manifolds

Nicola Marzari, Giovanni Pizzi, Junfeng Qiao

Maximally localized Wannier functions (MLWFs) are widely used in electronic-structure calculations. We have recently developed automated approaches to generate MLWFs that represent natural tight-binding sets of atomic-like orbitals; these describe accurate ...

Nature Portfolio2023

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

Massimiliano Stengel, Nicola Marzari, Marco Gibertini, Samuel Poncé

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

AiiDA-defects: an automated and fully reproducible workflow for the complete characterization of defect chemistry in functional materials

Nicola Marzari, Conrad Johnston, Sokseiha Muy

Functional materials that enable many technological applications in our everyday lives owe their unique properties to defects that are carefully engineered and incorporated into these materials during processing. However, optimizing and characterizing thes ...

IOP Publishing Ltd2023

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 Thermodynamics of CsSnI3

Nicola Marzari, Lorenzo Monacelli

CsSnI3 is a promising ecofriendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we unveil the relativ ...

AMER CHEMICAL SOC2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Giovanni Borghi, Ngoc Linh Nguyen, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

Fermi energy determination for advanced smearing techniques

Nicola Marzari, Flaviano José Dos Santos

Smearing techniques are widely used in first-principles calculations of metallic and magnetic materials where they improve the accuracy of Brillouin-zone sampling and lessen the impact of level-crossing instabilities. Smearing introduces a fictitious elect ...

AMER PHYSICAL SOC2023

Electronic Structure of Few-Layer Black Phosphorus from & mu;-ARPES

Christophe Berthod, Nicola Marzari, Marco Gibertini, Samuel Poncé

Black phosphorus (BP) stands out among two-dimensional(2D) semiconductorsbecause of its high mobility and thickness dependent direct band gap.However, the quasiparticle band structure of ultrathin BP has remainedinaccessible to experiment thus far. Here we ...

AMER CHEMICAL SOC2023

Complementary screening for quantum spin Hall insulators in two-dimensional exfoliable materials

Nicola Marzari, Antimo Marrazzo, Davide Campi, Davide Grassano

Quantum spin Hall insulators are a class of topological materials that has been extensively studied during the past decade. One of their distinctive features is the presence of a finite band gap in the bulk and gapless, topologically protected edge states ...

Amer Physical Soc2023

Solids that are also liquids: elastic tensors of superionic materials

Nicola Marzari, Giuliana Materzanini, Tommaso Chiarotti

Superionics are fascinating materials displaying both solid- and liquid-like characteristics: as solids, they respond elastically to shear stress; as liquids, they display fast-ion diffusion at normal conditions. In addition to such scientific interest, su ...

NATURE PORTFOLIO2023

Infrared-active phonons in one-dimensional materials and their spectroscopic signatures

Nicola Marzari, Thibault Daniel Pierre Sohier, Norma Rivano

Dimensionality provides a clear fingerprint on the dispersion of infrared-active, polar-optical phonons. For these phonons, the local dipoles parametrized by the Born effective charges drive the LO-TO splitting of bulk materials; this splitting actually br ...

Nature Portfolio2023

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

Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials

Nicola Marzari, Iurii Timrov, Michele Kotiuga

Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials LixMn2O4 and LixMn1.5Ni0.5O4 are ...

2023

Phonon Self-Energy Corrections: To Screen, or Not to Screen

Nicola Marzari, Samuel Poncé

First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouinzone samplings that might not always be sufficient to capture the subtleties of Kohn anomalies. These shortcomings can be addressed through corrections ...

American Physical Society2023

Hybridization driving distortions and multiferroicity in rare-earth nickelates

Nicola Marzari, Iurii Timrov, Michele Kotiuga, Luca Binci

For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO3, stand out for their rich phase diagram stemming from complex couplings ...

Amer Physical Soc2023

Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutterudites

Nicola Marzari

Skutterudites are crystals with a cagelike structure that can be augmented with filler atoms ("rattlers"), usually leading to a reduction in thermal conductivity that can be exploited for thermoelectric applications. Here, we leverage the recently introduc ...

AMER PHYSICAL SOC2023

Unraveling the Oxidation of a Graphitic Lattice: Structure Determination of Oxygen Clusters

Nicola Marzari, Kumar Varoon Agrawal, Shiqi Huang, Shaoxian Li

Unraveling the oxidation of graphitic lattice is of great interest for atomic-scale lattice manipulation. Herein, we build epoxy cluster, atom by atom, using Van der Waals' density-functional theory aided by Clar's aromatic it-sextet rule. We predict the f ...

Amer Physical Soc2023

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Sebastiaan Philippe Huber, Nicola Marzari, Giovanni Pizzi, Austin Jacob Zadoks, Kristjan Eimre, Marnik Bercx

Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties computed with different codes agree among each ...

2023

Mechanistic Insights on Functionalization of Graphene with Ozone

Nicola Marzari, Luc Sébastien Bondaz, Kumar Varoon Agrawal, Shiqi Huang, Shaoxian Li, Kuang-Jung Hsu, Nicéphore Arthur François Bonnet

The exposure of graphene to O-3 results in functionalization of its lattice with epoxy, even at room temperature. This reaction is of fundamental interest for precise lattice patterning, however, is not well understood. Herein, using van der Waals density ...

Amer Chemical Soc2023

Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions

Nicola Marzari

Despite considerable efforts, accurate computations of electron-phonon and carrier transport properties of low-dimensional materials from first principles have remained elusive. By building on recent advances in the description of long-range electrostatics ...

Amer Physical Soc2023

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