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Nicola Marzari

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Publications associées (234)

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

Electrostatics of solvated systems in periodic boundary conditions

Nicola Marzari, Oliviero Andreussi

Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary conditions, the ...

Amer Physical Soc2014

BOLTZWANN: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

Nicola Marzari, Giovanni Pizzi, Boris Kozinsky

We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite system are solved i ...

Elsevier Science Bv2014

Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths

Nicola Marzari, Andrea Cepellotti, Giorgia Fugallo, Lorenzo Paulatto

We characterize the thermal conductivity of graphite, monolayer graphene, graphane, fluorographane, and bilayer graphene, solving exactly the Boltzmann transport equation for phonons, with phononphonon collision rates obtained from density functional pertu ...

Amer Chemical Soc2014

Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene

Nicola Marzari, Boris Kozinsky, Thibault Daniel Pierre Sohier

We present a first-principles study of the temperature- and density-dependent intrinsic electrical resistivity of graphene. We use density-functional theory and density-functional perturbation theory together with very accurate Wannier interpolations to co ...

Amer Chemical Soc2014

An updated version of BOLTZWANN: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

Nicola Marzari, Giovanni Pizzi, Boris Kozinsky

BoltzWann is a code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite system are solved in ...

Elsevier Science Bv2014

Insights into the electrochemical stability of ionic liquids from first principles calculations and molecular dynamics simulations

Nicola Marzari, Oliviero Andreussi, Yihan Wu

Amer Chemical Soc2014

Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides

Nicola Marzari, Marco Gibertini

We present an ab initio study of the spin-resolved optical conductivity of two-dimensional (2D) group-VIB transition-metal dichalcogenides (TMDs). We carry out fully relativistic density-functional-theory calculations combined with maximally localized Wann ...

Amer Physical Soc2014

Koopmans-compliant functionals and their performance against reference molecular data

Nicola Marzari, Giovanni Borghi, Andrea Ferretti

Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate density-functional theory, ...

Amer Physical Soc2014

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions

Nicola Marzari, Giovanni Pizzi

wannier90 is a program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWFs in real spac ...

Elsevier Science Bv2014

Engineering polar discontinuities in honeycomb lattices

Nicola Marzari, Giovanni Pizzi, Marco Gibertini

Unprecedented and fascinating phenomena have been recently observed at oxide interfaces between centrosymmetric cubic materials, where polar discontinuities can give rise to polarization charges and electric fields that drive a metal-insulator transition a ...

Nature Publishing Group2014

Phonon-limited resistivity of graphene by first-principles calculations: Electron-phonon interactions, strain-induced gauge field, and Boltzmann equation

Nicola Marzari, Thibault Daniel Pierre Sohier

We use first-principles calculations, at the density-functional-theory (DFT) and GW levels, to study both the electron-phonon interaction for acoustic phonons and the "synthetic" vector potential induced by a strain deformation (responsible for an effectiv ...

American Physical Society2014

Self-assembled quantum dots in a nanowire system for quantum photonics

Marco Cantoni, Yannik Fontana, Anna Fontcuberta i Morral, Martin Heiss, Bernt Ketterer, Sonia Conesa Boj, Eleonora Russo, Nicola Marzari

Quantum dots embedded within nanowires represent one of the most promising technologies for applications in quantum photonics. Whereas the top-down fabrication of such structures remains a technological challenge, their bottom-up fabrication through self-a ...

Nature Publishing Group2013

Conductance Switching and Many-Valued Logic in Porphyrin Assemblies

Nicola Marzari

We investigate quantum interference in the transport properties of porphyrin-based molecular devices, and are able to develop a minimal but qualitatively accurate model of conductance based on the maximally localized Wannier functions of just the isolated ...

Amer Chemical Soc2013

Defect ordering and defect-domain-wall interactions in PbTiO3: A first-principles study

Dragan Damjanovic, Nava Setter, Nicola Marzari, Anand Chandrasekaran

The properties of ferroelectric materials, such as lead zirconate titanate (PZT), are heavily influenced by the interaction of defects with domain walls. These defects are either intrinsic or are induced by the addition of dopants. We study here PbTiO3 (th ...

Amer Physical Soc2013

Thermodynamic stability of alkali-metal-zinc double-cation borohydrides at low temperatures

Nicola Marzari, Riccardo Sabatini

We study the thermodynamic stability at low temperatures of a series of alkali-metal-zinc double-cation borohydrides, including LiZn(BH4)(3), LiZn2(BH4)(5), NaZn(BH4)(3), NaZn2(BH4)(5), KZn(BH4)(3), and KZn2(BH4)(5). While LiZn2(BH4)(5), NaZn(BH4)(3), NaZn ...

American Physical Society2013

First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions

Nicola Marzari, Nicéphore Arthur François Bonnet

A first-principles model of the electrochemical double layer is applied to study surface energies and surface coverage under realistic electrochemical conditions and to determine the equilibrium shape of metal nanoparticles as a function of applied potenti ...

American Physical Society2013

First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach

Nicola Marzari

We present a first-principles approach for inelastic quantum transport calculations based on maximally localized Wannier functions. Electronic-structure properties are obtained from density-functional theory in a plane-wave basis, and electron-vibration co ...

Amer Physical Soc2013

Playing quantum hide-and-seek with the muon: localizing muon stopping sites

Nicola Marzari

The most fundamental limitations of a muon-spin relaxation experiment can be the lack of knowledge of the implantation site of the muon and the uncertainty about the muon's perturbation of its host. Here we review some of the work done on the 'muon site pr ...

Iop Publishing Ltd2013

Donor and acceptor levels of organic photovoltaic compounds from first principles

Nicola Marzari, Matteo Cococcioni, Andrea Ferretti

Accurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials. Nevertheless, predicting the optical properties of organic semiconductors has ...

Royal Soc Chemistry2013

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