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Nicola Marzari

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Publications associées (234)

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

An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates

Nicola Marzari, Oliviero Andreussi, Francesco Nattino

The CO2 electroreduction reaction (CO2RR) is a promising avenue to convert greenhouse gases into high-value fuels and chemicals, in addition to being an attractive method for storing intermittent renewable energy. Although polycrystalline Cu surfaces have ...

AMER CHEMICAL SOC2019

A High-Throughput Computational Study Driven by the AiiDA Materials Informatics Framework and the PAULING FILE as Reference Database

Nicolas Frank Mounet, Nicola Marzari, Giovanni Pizzi, Martin Uhrin

Confronted with the explosion of computing power and the vast quantities of materials data thus produced, Gray proposed in 2009 the “Fourth Paradigm of Science: Data-Intensive Discovery through Data Exploration (eScience)" [Gray, J. (2009). The Fourth Para ...

Wiley-VCH2019

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Alfredo Pasquarello, Nicola Marzari, Oliviero Andreussi, Zhendong Guo, Francesco Ambrosio

Quantum mechanical simulations that include the effects of the liquid environment are highly relevant for the characterization of solid-liquid interfaces, which is crucial for the design of a wide range of devices. In this work we present a rigorous and sy ...

2019

Energetics and cathode voltages of LiMPO4 olivines (M = Fe, Mn) from extended Hubbard functionals

Nicola Marzari, Matteo Cococcioni

Transition-metal compounds pose serious challenges to first-principles calculations based on density functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence electrons on thei ...

AMER PHYSICAL SOC2019

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

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

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

Yttrium Tantalum Oxynitride Multiphases as Photoanodes for Water Oxidation

Nicola Marzari, Ivano Eligio Castelli

The perovskite yttrium tantalum oxynitride is theoretically proposed as a promising semiconductor for solar water splitting because of the predicted band gap and energy positions of band edges. In experiments, however, we show here that depending on the pr ...

AMER CHEMICAL SOC2019

Highly Active Nanoperovskite Catalysts for Oxygen Evolution Reaction: Insights into Activity and Stability of Ba0.5Sr0.5Co0.8Fe0.2O2+delta and PrBaCo2O5+delta

Nicola Marzari, Ivano Eligio Castelli, Xi Cheng

It is shown that producing PrBaCo2O5+delta and Ba0.5Sr0.5Co0.8Fe0.2O2+delta nanoparticle by a scalable synthesis method leads to high mass activities for the oxygen evolution reaction (OER) with outstanding improvements by 10x and 50x, respectively, compar ...

WILEY-V C H VERLAG GMBH2018

Novel 2-D Materials for Tunneling FETs: an Ab-initio Study

Nicola Marzari, Cédric Klinkert, Davide Campi

IEEE2018

Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron

Nicola Marzari, Daniele Dragoni

2018

Hubbard parameters from density-functional perturbation theory

Nicola Marzari, Matteo Cococcioni, Iurii Timrov

2018

Koopmans-Compliant Spectral Functionals for Extended Systems

Nicola Marzari, Ngoc Linh Nguyen, Nicola Colonna, Andrea Ferretti

American Physical Society2018

Modeling lithium-ion solid-state electrolytes with a pinball model

Nicola Marzari, Leonid Kahle, Aris Marcolongo

2018

Nanoscale surface dynamics of Bi2Te3(111): observation of a prominent surface acoustic wave and the role of van der Waals interactions

Nicola Marzari, Davide Campi

2018

Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator

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

2018

Screening in Orbital-Density-Dependent Functionals

Nicola Marzari, Ngoc Linh Nguyen, Nicola Colonna, Andrea Ferretti

2018

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

Nicolas Frank Mounet, Nicola Marzari, Andrea Cepellotti, Giovanni Pizzi, Marco Gibertini, Andrius Merkys, Ivano Eligio Castelli, Antimo Marrazzo, Thibault Daniel Pierre Sohier, Davide Campi

2018

Vibrational and thermoelastic properties of bcc iron from selected EAM potentials

Nicola Marzari, Daniele Dragoni

2018

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

Mobility of two-dimensional materials from first principles in an accurate and automated framework

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

We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary conditions in the thi ...

AMER PHYSICAL SOC2018

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