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Nicola Marzari

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Publications associées (234)

Expansion of the Materials Cloud 2D Database

Nicolas Frank Mounet, Nicola Marzari, Giovanni Pizzi, Marco Gibertini, Davide Campi

Two-dimensional(2D) materials are among the most promising candidatesfor beyond-silicon electronic, optoelectronic, and quantum computingapplications. Recently, their recognized importance sparked a pushto discover and characterize novel 2D materials. With ...

AMER CHEMICAL SOC2023

Noncollinear DFT plus U and Hubbard parameters with fully relativistic ultrasoft pseudopotentials

Nicola Marzari, Luca Binci

The magnetic, noncollinear parametrization of Dudarev's DFT + U method is generalized to fully relativistic ultrasoft pseudopotentials. We present the definition of the DFT + U total energy functional and the calculation of forces and stresses in the case ...

Amer Physical Soc2023

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

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

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

One-particle Green's functions from the quantum equation of motion algorithm

Nicola Marzari, Francesco Libbi

Many-body Green's functions encode all the properties and excitations of interacting electrons. While these are challenging to be evaluated accurately on a classical computer, recent efforts have been directed toward finding quantum algorithms that may pro ...

AMER PHYSICAL SOC2022

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

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

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

Wigner Formulation of Thermal Transport in Solids

Nicola Marzari, Michele Simoncelli

Two different heat-transport mechanisms are discussed in solids. In crystals, heat carriers propagate and scatter particlelike as described by Peierls's formulation of the Boltzmann transport equation for phonon wave packets. In glasses, instead, carriers ...

American Physical Society2022

Many-body Green?s function approach to lattice thermal transport

Nicola Marzari, Michele Simoncelli

Recent progress in understanding thermal transport in complex crystals has highlighted the prominent role of heat conduction mediated by interband tunneling processes, which emerge between overlapping phonon bands (i.e., with energy differences smaller tha ...

AMER PHYSICAL SOC2022

Accurate Electronic Properties and Intercalation Voltages of Olivine-Type Li-Ion Cathode Materials from Extended Hubbard Functionals

Nicola Marzari, Iurii Timrov, Francesco Aquilante

The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing transition-metal elemen ...

2022

Effective calculation of the Green's function in the time domain on near-term quantum processors

Nicola Marzari, Francesco Libbi

We propose an improved quantum algorithm to calculate the Green's function through real-time propagation, and use it to compute the retarded Green's function for the two-, three-, and four-site Hubbard models. This protocol significantly reduces the number ...

AMER PHYSICAL SOC2022

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

Energy Level Alignment at the Cobalt Phosphate/Electrolyte Interface: Intrinsic Stability vs Interfacial Chemical Reactions in 5 V Lithium Ion Batteries

Nicola Marzari, Matteo Cococcioni

The intrinsic stability of the 5 V LiCoPO4-LiCo2P3O10 thin-film (carbon-free) cathode material coated with MoO3 thin layer is studied using a comprehensive synchrotron electron spectroscopy in situ approach combined with firstprinciple calculations. The at ...

AMER CHEMICAL SOC2022

Thermodynamics and dielectric response of BaTiO3 by data-driven modeling

Nicola Marzari, Giovanni Pizzi, Michele Ceriotti, Max David Veit, Michele Kotiuga

Modeling ferroelectric materials from first principles is one of the successes of density-functional theory and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic equilibrium that driv ...

NATURE PORTFOLIO2022

General invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials

Nicola Marzari, Samuel Poncé, Changpeng Lin

The long-wavelength behavior of vibrational modes plays a central role in carrier transport, phonon-assisted optical properties, superconductivity, and thermomechanical and thermoelectric properties of materials. Here, we present general invariance and equ ...

NATURE PORTFOLIO2022

Microscopic picture of paraelectric perovskites from structural prototypes

Nicola Marzari, Giovanni Pizzi, Boris Kozinsky, Michele Kotiuga

We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...

AMER PHYSICAL SOC2022

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

Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

Nicola Marzari, Tommaso Chiarotti, Andrea Ferretti

Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory, electronic-transport formulations, and many embedding approaches. Here, we propose a novel t ...

AMER PHYSICAL SOC2022

Structure Evolution of Graphitic Surface upon Oxidation: Insights by Scanning Tunneling Microscopy

Mounir Driss Mensi, Nicola Marzari, Kumar Varoon Agrawal, Shiqi Huang, Mohammad Tohidivahdat, Shaoxian Li, Kuang-Jung Hsu

Oxidation of graphitic materials has been studied for more than a century to synthesize materials such as graphene oxide, nanoporous graphene, and to cut or unzip carbon nanotubes. However, the understanding of the early stages of oxidation is limited to t ...

AMER CHEMICAL SOC2022

Koopmans Spectral Functionals in Periodic Boundary Conditions

Nicola Marzari, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott

Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...

AMER CHEMICAL SOC2022

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

Nicola Marzari, Matteo Cococcioni, Iurii Timrov

We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...

ELSEVIER2022

Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals

Nicola Marzari, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott

Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system with respect to the ...

AMER PHYSICAL SOC2022

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