Publications by Nicola Marzari

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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 ...

We present an implicit solvation approach where the interface-between the quantum-mechanical solute and the surrounding environment is, described by a fully continuous permittivity built up with atomic-centered "soft" spheres. This approach combines many o ...

Topological materials have been a main focus of studies in the past decade due to their protected properties that can be exploited for the fabrication of new devices. Among them, Weyl semimetals are a class of topological semimetals with nontrivial linear ...

Li-containing argyrodites represent a promising family of Li-ion conductors, with several derived compounds exhibiting room-temperature ionic conductivity >1 mS/cm, making them attractive as potential candidates for electrolytes in solid-state Li-ion batte ...

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 ...

Electrosorption of solvated species at metal electrodes is a most fundamental class of processes in interfacial electrochemistry. Here, we use its sensitive dependence on the electric double layer to assess the performance of ab initio thermodynamics appro ...

Contradictory theoretical results for oxygen vacancies in SrTiO3 (STO) were often related to the peculiar properties of STO, which is a d(0) transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time, density functional th ...

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 ...

Over the last two decades, the field of computational science has seen a dramatic shift towards incorporating high-throughput computation and big-data analysis as fundamental pillars of the scientific discovery process. This has necessitated the developmen ...

Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware architectures, ...

Solid-state electrolytes for Li-ion batteries are attracting growing interest as they allow building safer batteries, also using lithium-metal anodes. Here, we studied a compound in the lithium superionic conductor (LISICON) family, i.e., Li4-xGe1-xPxO4 (L ...

Surface scattering is the key limiting factor to thermal transport in dielectric crystals as the length scales are reduced or when temperature is lowered. To explain this phenomenon, it is commonly assumed that the mean free paths of heat carriers are boun ...

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 ...

Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical properties. A first-principles evaluation of these can be very demanding, and can be ...

Plasma-facing materials (PFMs) represent one of the most significant challenges for the design of future nuclear fusion reactors. Inside the reactor, the divertor will experience the harshest material environment: intense bombardment of neutrons and plasma ...

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 ...

Smearing techniques are widely used in first-principles calculations of metallic and magnetic materials where they improve the accuracy of Brillouin-zone sampling and lessen the impact of level-crossing instabilities. Smearing introduces a fictitious elect ...

In the race towards high-performance ultra-scaled devices, two-dimensional materials offer an alternative paradigm thanks to their atomic thickness suppressing short-channel effects. It is thus urgent to study the most promising candidates in realistic con ...

The intrinsic stability of the 5 V LiCoPO4-LiCo2P3O10 thin-film (carbon-free) cathode material coated with MoO3 thin layer is studied using a comprehensive synchrotron electron spectroscopy in situ approach combined with firstprinciple calculations. The at ...

Understanding the thermodynamics of adsorbates on surfaces is central to many (electro)catalysis applications. In first-principles calculations, additional challenges arise when considering charged adsorbates owing to long-range electrostatic interactions ...

Nicola Marzari

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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

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

Type-I antiferromagnetic Weyl semimetal InMnTi2

Optimizing Ionic Conductivity of Lithium in Li7PS6 Argyrodite via Dopant Engineering

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

Electrosorption at metal surfaces from first principles

Self-consistent DFT

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

Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows

Quantum ESPRESSO toward the exascale

Li4-xGe1-xPxO4, a Potential Solid-State Electrolyte for All-Oxide Microbatteries

Boltzmann Transport in Nanostructures as a Friction Effect

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

Thermomechanical properties of honeycomb lattices from internal-coordinates potentials: the case of graphene and hexagonal boron nitride

Comprehensive Screening of Plasma-Facing Materials for Nuclear Fusion

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

Fermi energy determination for advanced smearing techniques

Performance of arsenene and antimonene double-gate MOSFETs from first principles

Energy Level Alignment at the Cobalt Phosphate/Electrolyte Interface: Intrinsic Stability vs Interfacial Chemical Reactions in 5 V Lithium Ion Batteries

Charged Adsorbates on Metallic Surfaces from Periodic to Open Boundary Conditions