Publications by Nicola Marzari

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Crystals and glasses exhibit fundamentally different heat conduction mechanisms: the periodicity of crystals allows for the excitation of propagating vibrational waves that carry heat, as first discussed by Peierls, while in glasses the lack of periodicity ...

We use first-principles methods based on density functional perturbation theory to characterize the lifetimes of the acoustic phonon modes and their consequences on the thermal transport properties of graphene. We show that using a standard perturbative ap ...

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 ...

Magnetostriction results from the coupling between magnetic and elastic degrees of freedom. Though it is associated with a relatively small energy, we show that it plays an important role in determining the site of an implanted muon, so that the energetica ...

A model for the electrical double layer at solid-state electrochemical interfaces is reported, shedding some light on the design and optimization of future all-solid-state Li-ion batteries. ...

Koopmans spectral functionals are a powerful extension of Kohn-Sham density-functional theory (DFT) that enables the prediction of spectral properties with state-of-the-art accuracy. The success of these functionals relies on capturing the effects of elect ...

Unraveling the oxidation of graphitic lattice is of great interest for atomic-scale lattice manipulation. Herein, we build epoxy cluster, atom by atom, using Van der Waals' density-functional theory aided by Clar's aromatic it-sextet rule. We predict the f ...

Dichlorocarbene is added to the sidewalls of single-walled carbon nanotubes (SWNTs) with diameters ranging from 1.2 to 2.2 nm. Small diameter SWNTs are found to react much more easily than large diameter SWNTs. Upon functionalization, the conductance could ...

Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representi ...

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 ...

When complex mechanisms are involved, pinpointing high-performance materials within large databases is a major challenge in materials discovery. We focus here on phonon-limited conductivities, and study 2D semiconductors doped by field effects. Using state ...

We present a first-principles investigation of the structural, electronic, and magnetic properties of pyro-lusite (beta-MnO2) using conventional and extended Hubbard-corrected density-functional theory (DFT+U and DFT+U+V). The onsite U and intersite V Hubb ...

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 ...

We investigate the long-wavelength dispersion of longitudinal and transverse optical phonon modes in pillar two-diinensional materials, mriltilayers, and their heterostructures. Using analytical models and density-functional perturbation theory in a two-di ...

Compliance with good research data management practices means trust in the integrity of the data, and it is achievable by full control of the data gathering process. In this work, we demonstrate tooling which bridges these two aspects, and illustrate its u ...

Room-temperature ionic liquids (RTILs) have attracted much attention in the scientific community in the past decade due their novel and highly customizable properties. Nonetheless, their high viscosities pose serious limitations to the use of RTILs in prac ...

Black phosphorus (BP) stands out among two-dimensional(2D) semiconductorsbecause of its high mobility and thickness dependent direct band gap.However, the quasiparticle band structure of ultrathin BP has remainedinaccessible to experiment thus far. Here we ...

We present SIMPLE, a code developed to calculate optical properties of metallic and insulating extended systems using the optimal basis method originally proposed by E.L. Shirley in 1996. Two different approaches for the evaluation of the complex dielectri ...

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 ...

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The ac ...

Nicola Marzari

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Unified theory of thermal transport in crystals and glasses

Acoustic Phonon Lifetimes and Thermal Transport in Free-Standing and Strained Graphene

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

Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide

On the design of solid-state Li-ion batteries

Predicting electronic screening for fast Koopmans spectral functional calculations

Unraveling the Oxidation of a Graphitic Lattice: Structure Determination of Oxygen Clusters

Diameter Effect on the Sidewall Functionalization of Single-Walled Carbon Nanotubes by Addition of Dichlorocarbene

Wannier90 as a community code: new features and applications

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

Profiling novel high-conductivity 2D semiconductors

Importance of intersite Hubbard interactions in beta-MnO2: A first-principles DFT plus U plus V study

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

Breakdown of Optical Phonons' Splitting in Two-Dimensional Materials

A bridge between trust and control: computational workflows meet automated battery cycling

Transport properties of room-temperature ionic liquids from classical molecular dynamics

Electronic Structure of Few-Layer Black Phosphorus from & mu;-ARPES

SIMPLE code: Optical properties with optimal basis functions

Conductance Switching and Many-Valued Logic in Porphyrin Assemblies

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials