Publications by Nicola Marzari

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Spin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices. However, accurately modeling these in transition-metal and rare-earth compounds remains a form ...

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 ...

The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. ...

Solid-state electrolytes, particularly polymer/ceramic composite electrolytes, are emerging as promising candidates for lithium-ion batteries due to their high ionic conductivity and mechanical flexibility. The interfaces that arise between the inorganic a ...

We present a first-principles study of the low-temperature rhombohedral phase of BaTiO3 using Hubbardcorrected density-functional theory. By employing density-functional perturbation theory, we compute the onsite Hubbard U for Ti(3d) states and the intersi ...

The nitrogen substitution into the oxygen sites of several oxide materials leads to a reduction of the band gap to the visible-light energy range, which makes these oxynitride semiconductors potential photocatalysts for efficient solar water splitting. Oxy ...

The Bethe Salpeter equation (BSE) can be applied to compute from first-principles optical spectra that include the effects of screened electron hole interactions. As input, BSE calculations require single-particle states, quasiparticle energy levels, and t ...

Layered materials (LMs), such as graphite, hexagonal boron nitride, and transition-metal dichalcogenides, are at the center of an ever-increasing research effort, due to their scientific and technological relevance. Raman and infrared spectroscopies are ac ...

Generating pores in graphene by decoupled nucleation and expansion is desired to achieve a fine control over the porosity, and is desired to advance several applications. Herein, epoxidation is introduced, which is the formation of nanosized epoxy clusters ...

Describing the nanoscale charge carrier transport at surfaces and interfaces is fundamental for designing highperformance optoelectronic devices. To achieve this, we employ time-and angle-resolved photoelectron spectroscopy with ultraviolet pump and extrem ...

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 ...

Liquid phase exfoliation is a commonly used method to produce 2D nanosheets from a range of layered crystals. However, such nanosheets display broad size and thickness distributions and correlations between area and thickness, issues that limit nanosheet a ...

Molecular understanding of the electrochemical oxidation of metals and the electro-reduction of metal oxides is of pivotal importance for the rational design of catalyst-based devices where metal(oxide) electrodes play a crucial role. Operando monitoring a ...

The recently developed self-consistent continuum solvation model (SCCS) [O. Andreussi, I. Dabo, and N. Marzari, J. Chem. Phys. 136, 064102 (2012)] is applied here to charged species in aqueous solutions. Describing ions in solution represents a great chall ...

Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space. We highlight he ...

The thermal conductivities of crystals and glasses vary strongly and with opposite trends upon heating, decreasing in crystals and increasing in glasses. Here, we show that the dominant conduction mechanisms of crystals (particle-like propagation) and glas ...

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 ...

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 ...

The electronic and vibrational properties and electron-phonon couplings of one-dimensional materials will be key to many prospective applications in nanotechnology. Dimensionality strongly affects these properties and has to be correctly accounted for in f ...

The colours of metals have attracted the attention of humanity since ancient times, and coloured metals, in particular gold compounds, have been employed for tools and objects symbolizing the aesthetics of power. In this work, we develop a comprehensive fr ...

Nicola Marzari

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Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals

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

Revised self-consistent continuum solvation in electronic-structure calculations

Ion Transport at Polymer-Argyrodite Interfaces

Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3

Determination of Conduction and Valence Band Electronic Structure of LaTiOxNy Thin Film

Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW

Shear and Breathing Modes of Layered Materials

In Situ Nucleation-Decoupled and Site-Specific Incorporation of angstrom-Scale Pores in Graphene Via Epoxidation

Nanoscale-Resolved Surface-to-Bulk Electron Transport in CsPbBr3 Perovskite

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

Equipartition of Energy Defines the Size-Thickness Relationship in Liquid-Exfoliated Nanosheets

Role of OH Intermediates during the Au Oxide Electro-Reduction at Low pH Elucidated by Electrochemical Surface-Enhanced Raman Spectroscopy and Implicit Solvent Density Functional Theory

Self-consistent continuum solvation (SCCS): The case of charged systems

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

Temperature-invariant crystal–glass heat conduction: From meteorites to refractories

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

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

Density functional perturbation theory for one-dimensional systems: Implementation and relevance for phonons and electron-phonon interactions

Photorealistic modelling of metals from first principles