Home

Person

Nicola Marzari

About
Privacy
Disclaimer

Graph Chatbot

Related publications (224)

Page 2 of 12

Valley-Engineering Mobilities in Two-Dimensional Materials

Nicola Marzari, Giovanni Pizzi, Marco Gibertini, Thibault Daniel Pierre Sohier, Davide Campi

Two-dimensional materials are emerging as a promising platform for ultrathin channels in field-effect transistors. To this aim, novel high-mobility semiconductors need to be found or engineered. Although extrinsic mechanisms can in general be minimized by ...

AMER CHEMICAL SOC2019

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

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

Xinyu Zhang, Nicola Marzari, Piyush Agrawal, Matteo Cococcioni, Iurii Timrov

We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO3 and homovalent Ni-substituted LaFeO3 (LaFe0.75Ni0.25O3), using first-principles simulations based on density-functional theory with extended Hubbard functionals a ...

AMER PHYSICAL SOC2020

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

Machine learning Hubbard parameters with equivariant neural networks

Nicola Marzari, Martin Uhrin, Iurii Timrov, Austin Jacob Zadoks, Luca Binci

Density-functional theory with extended Hubbard functionals (DFT + U + V) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction errors inherent to ...

NATURE PORTFOLIO2025

The 2019 materials by design roadmap

Nicola Marzari

Advances in renewable and sustainable energy technologies critically depend on our ability to design and realize materials with optimal properties. Materials discovery and design efforts ideally involve close coupling between materials prediction, synthesi ...

IOP PUBLISHING LTD2019

Large-Area Epitaxial Monolayer MoS2

Andras Kis, Aleksandra Radenovic, Anna Fontcuberta i Morral, Philippe Gillet, Nicola Marzari, Simone Bertolazzi, Oriol López Sánchez, Daria Krasnozhon, Ming-Wei Chen, Dmitry Ovchinnikov, Marco Gibertini, Dumitru Dumcenco, Yen-Cheng Kung, Kolyo Marinov

Two-dimensional semiconductors such as MoS2 are an emerging material family with wide-ranging potential applications in electronics, optoelectronics, and energy harvesting. Large-area growth methods are needed to open the way to applications. Control over ...

Amer Chemical Soc2015

BaZrS3 Lights Up: The Interplay of Electrons, Photons, and Phonons in Strongly Luminescent Single Crystals

Nicola Marzari

Chalcogenide perovskites have emerged as a promising class of materials for the next generation of optoelectronic applications, with BaZrS3 attracting significant attention due to its wide bandgap, earth-abundant composition, and thermal and chemical stabi ...

2025

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

First-Principles Determination of Phonon Lifetimes, Mean Free Paths, and Thermal Conductivities in Crystalline Materials: Pure Silicon and Germanium

Nicola Marzari

The thermal properties of insulating, crystalline materials are essentially determined by their phonon dispersions, the finite-temperature excitations of their phonon populations-treated as a Bose-Einstein gas of harmonic oscillators-and the lifetimes of t ...

Springer-Verlag Berlin2014

Teaching oxidation states to neural networks

Nicola Marzari

While the accurate description of redox reactions remains a challenge for first-principles calculations, it has been shown that extended Hubbard functionals (DFT+U+V) can provide a reliable approach, mitigating self-interaction errors, in materials with st ...

2025

Thermodynamics and dielectric response of BaTiO3 by data-driven modeling

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

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

Large-scale synthesis of crystalline g-C3N4 nanosheets and high-temperature H-2 sieving from assembled films

Mounir Driss Mensi, Emad Oveisi, Nicola Marzari, Kumar Varoon Agrawal, Davide Campi, Luis Francisco Villalobos Vazquez de la Parra

Poly(triazine imide) (PTI), a crystalline g-C3N4, hosting two-dimensional nanoporous structure with an electron density gap of 0.34 nm, is highly promising for high-temperature hydrogen sieving because of its high chemical and thermal robustness. Currently ...

AMER ASSOC ADVANCEMENT SCIENCE2020

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

Microscopic picture of paraelectric perovskites from structural prototypes

Nicola Marzari, Giovanni Pizzi, 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

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

Materials Cloud, a platform for open computational science

Sebastiaan Philippe Huber, Valeria Granata, Nicola Marzari, Fernando Gargiulo, Giovanni Pizzi, Aliaksandr Yakutovich, Berend Smit, Martin Uhrin, Snehal Pramod Kumbhar, Spyros Zoupanos, Marco Borelli, Christoph Leopold Talirz, Elsa Passaro, Casper Welzel Andersen

Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts (1) archival and dissemination services for raw and curated data, together with their ...

2020

Screw dislocation structure and mobility in body centered cubic Fe predicted by a Gaussian Approximation Potential

Nicola Marzari, William Curtin, Daniele Dragoni, Francesco Maresca

The plastic flow behavior of bcc transition metals up to moderate temperatures is dominated by the thermally activated glide of screw dislocations, which in turn is determined by the atomic-scale screw dislocation core structure and the associated kink-pai ...

2018

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

Nicola Marzari

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

First-principles investigation of organic photovoltaic materials C-60, C-70, [C-60]PCBM, and bis-[C-60]PCBM using a many-body G(0)W(0)-Lanczos approach

Paolo Umari, Nicola Marzari

We present a first-principles investigation of the excited-state properties of electron acceptors in organic photovoltaics including C-60, C-70, [6,6]-phenyl-C-61-butyric-acid-methyl-ester ([C-60] PCBM), and bis-[C-60] PCBM usingmany-body perturbation theo ...

Amer Physical Soc2015