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Nicola Marzari

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Publications associées (234)

First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions

Nicola Marzari

First-principles molecular dynamics simulations have been employed to analyse the proton diffusion in cubic BaZrO3 perovskite at 1300 K. A non-linear effect on the proton diffusion coefficient arising from an applied isometric strain up to 2 % of the latti ...

Springer2016

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

The frontiers and the challenges

Nicola Marzari

Nature Publishing Group2016

Methods for engineering polar discontinuities in non-centrosymmetric honeycomb lattices and devices including a two-dimensional insulating material and a polar discontinuity of electric polarization

Nicola Marzari, Giovanni Pizzi, Marco Gibertini

The present invention relates to a device comprising a two-dimensional component, the two-dimensional component including at least one two-dimensional insulating material and including a polar discontinuity of the electric polarization. The present inventi ...

2016

The Electronic Thermal Conductivity of Graphene

Nicola Marzari

Graphene, as a semimetal with the largest known thermal conductivity, is an ideal system to study the interplay between electronic and lattice contributions to thermal transport. While the total electrical and thermal conductivity have been extensively inv ...

American Chemical Society2016

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

Phonon hydrodynamics in two-dimensional materials

Nicola Marzari, Andrea Cepellotti, Giorgia Fugallo, Lorenzo Paulatto

The conduction of heat in two dimensions displays a wealth of fascinating phenomena of key relevance to the scientific understanding and technological applications of graphene and related materials. Here, we use density-functional perturbation theory and a ...

Nature Publishing Group2015

First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals

Nicola Marzari, Giovanni Borghi, Andrea Ferretti

The determination of spectral properties from first principles can provide powerful connections between microscopic theoretical predictions and experimental data, but requires complex electronic-structure formulations that fall outside the domain of applic ...

Amer Physical Soc2015

Oxygen Evolution Reaction on La1-xSrxCoO3 Perovskites: A Combined Experimental and Theoretical Study of Their Structural, Electronic, and Electrochemical Properties

Nicola Marzari, Ivano Eligio Castelli, Xi Cheng

The bulk electronic structure, surface composition, conductivity, and electrochemical activity toward the oxygen evolution reaction for the La1-xSrxCoO3 perovskite series (with x = 0, 0.2, 0.4, 0.6, 0.8, 1) are investigated experimentally and theoretically ...

Amer Chemical Soc2015

Variational minimization of orbital-density-dependent functionals

Nicola Marzari, Giovanni Borghi, Andrea Ferretti

Orbital-density-dependent functionals, such as the Perdew-Zunger or the Koopmans-compliant functionals, are used to remove unphysical self-interaction energies and to restoremissing piece-wise linearity in approximate formulations of density-functional the ...

Amer Physical Soc2015

Self-consistent continuum solvation for optical absorption of complex molecular systems in solution

Nicola Marzari, Oliviero Andreussi, Iurii Timrov

We introduce a new method to compute the optical absorption spectra of complex molecular systems in solution, based on the Liouville approach to time-dependent density-functional perturbation theory and the revised self-consistent continuum solvation model ...

Amer Inst Physics2015

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

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

Emergence of One-Dimensional Wires of Free Carriers in Transition-Metal-Dichalcogenide Nanostructures

Nicola Marzari, Marco Gibertini

We highlight the emergence of metallic states in two-dimensional transition-metal-dichalcogenide nanostructures nanoribbons, islands, and inversion domain boundaries as a widespread and universal phenomenon driven by the polar discontinuities occurring at ...

Amer Chemical Soc2015

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

Band-Like Electron Transport with Record-High Mobility in the TCNQ Family

Nicola Marzari, Marco Gibertini

The occurrence of extremely pronounced band-like transport with very high electron mobility in fluorinated tetracyanoquinodimethane (F2-TCNQ) single-crystal field-effect transistors is discovered. This finding identifies the Fx-TCNQ f ...

Wiley-V C H Verlag Gmbh2015

Static Dielectric Permittivity of Ice from First Principles

Nicola Marzari, Nicéphore Arthur François Bonnet

The static permittivity of ice is computed from first principles as a function of the electric field, together with the generalized Kirkwood factor. The molecular dipole in ice is unambiguously obtained by an original method combining a slab approach and B ...

Amer Physical Soc2014

An Open-Source Multiscale Framework for the Simulation of Nanoscale Devices

Nicola Marzari

We present a general simulation framework for assessing the performance of nanoscale devices that combines several powerful and widely used open-source codes, and based on minimal but chemically accurate tight-binding Hamiltonians obtained from density-fun ...

Ieee-Inst Electrical Electronics Engineers Inc2014

Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals

Nicola Marzari, Matteo Cococcioni, Andrea Ferretti

Energy functionals which depend explicitly on orbital densities, rather than on the total charge density, appear when applying self-interaction corrections to density-functional theory; this is, e.g., the case for Perdew-Zunger and Koopmans-compliant funct ...

Amer Physical Soc2014

Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies

Nicola Marzari, Nicéphore Arthur François Bonnet

The electrochemical factors that control the interaction of a chemisorbed molecule under potential bias are identified by considering the vibrational response of carbon monoxide on a platinum electrode from first principles. Using three complementary appro ...

Pergamon-Elsevier Science Ltd2014

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