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Nicola Marzari

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Publications associées (234)

Type-I antiferromagnetic Weyl semimetal InMnTi2

Nicola Marzari, Luca Binci, Davide Grassano

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 ...

Amer Physical Soc2024

First-principles characterization of thermal conductivity in LaPO 4 -based alloys

Nicola Marzari, Michele Simoncelli

Alloys based on lanthanum phosphate (LaPO4) are often employed as thermal barrier coatings, due to their low thermal conductivity and structural stability over a wide temperature range. To enhance the thermal-insulation performance of these alloys, it is e ...

American Physical Society (APS)2024

Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide

Nicola Marzari, Iurii Timrov, Lorenzo Monacelli

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 ...

Amer Physical Soc2024

Deterministic grayscale nanotopography to engineer mobilities in strained MoS2 FETs

Giovanni Boero, Andras Kis, Jürgen Brugger, Georg Fantner, Nicola Marzari, Norma Rivano, Zhenyu Wang, Xia Liu, Ana Conde Rubio, Berke Erbas, Mitali Banerjee, Jin Jiang, Marcos Penedo Garcia

Field-effect transistors (FETs) based on two-dimensional materials (2DMs) with atomically thin channels have emerged as a promising platform for beyond-silicon electronics. However, low carrier mobility in 2DM transistors driven by phonon scattering remain ...

Nature Research2024

Ion Transport at Polymer-Argyrodite Interfaces

Nicola Marzari, Sokseiha Muy

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 ...

2024

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

Comprehensive Screening of Plasma-Facing Materials for Nuclear Fusion

Paolo Ricci, Nicola Marzari, Andrea Fedrigucci

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 ...

2024

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

Sebastiaan Philippe Huber, Corsin Battaglia, Nicola Marzari, Giovanni Pizzi, Loris Ercole, Francisco Fernando Ramirez

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 ...

Royal Society of Chemistry2024

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

Nicola Marzari, Giovanni Pizzi, Sara Bonella, Kristjan Eimre

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical data. ...

Royal Soc Chemistry2024

Spectral operator representations

Nicola Marzari, Austin Jacob Zadoks

Machine learning in atomistic materials science has grown to become a powerful tool, with most approaches focusing on atomic geometry, typically decomposed into local atomic environments. This approach, while well-suited for machine-learned interatomic pot ...

2024

Energies and spectra of solids from the algorithmic inversion of dynamical Hubbard functionals

Nicola Marzari, Tommaso Chiarotti

Energy functionals of the Green's function can simultaneously provide spectral and thermodynamic properties of interacting electrons' systems. Although powerful in principle, these formulations need to deal with dynamical (frequency-dependent) quantities, ...

2024

Green's function embedding using sum-over-pole representations

Nicola Marzari, Tommaso Chiarotti

In Green's function theory, the total energy of an interacting many-electron system can be expressed in a variational form using the Klein or Luttinger-Ward functionals. Green's function theory also naturally addresses the case where the interacting system ...

2024

Predicting electronic screening for fast Koopmans spectral functional calculations

Nicola Marzari

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 ...

2024

Potential energy surfaces from many-body functionals: Analytical benchmarks and conserving many-body approximations

Nicola Marzari

We investigate analytically the performance of many-body energy functionals, derived by Klein, Luttinger, and Ward, at different levels of diagrammatic approximations, ranging from second Born, to GW, to the so-called T matrix, for the calculation of total ...

2024

High-throughput screening of Weyl semimetals

Nicola Marzari, Davide Campi, Davide Grassano

Topological Weyl semimetals represent a novel class of nontrivial materials, where band crossings with linear dispersions take place at generic momenta across reciprocal space. These crossings give rise to low -energy properties akin to those of Weyl fermi ...

Amer Physical Soc2024

Wannier-function software ecosystem for materials simulations

Nicola Marzari, Antimo Marrazzo, Junfeng Qiao

Over the past two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished. This environment in ...

2024

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

Nicola Marzari, Norma Rivano

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 ...

2024

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov, Eric Macke

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

Testing Koopmans spectral functionals on the analytically solvable Hooke's atom

Nicola Marzari, Edward Baxter Linscott

Koopmans spectral functionals are a class of orbital-density-dependent functionals designed to accurately predict spectroscopic properties. They do so markedly better than their Kohn-Sham density-functional theory counterparts, as demonstrated in earlier w ...

AIP Publishing2023

Topological magnons driven by the Dzyaloshinskii-Moriya interaction in the centrosymmetric ferromagnet Mn5Ge3

Nicola Marzari, Flaviano José Dos Santos

The phase of the quantum-mechanical wave function can encode a topological structure with wide-ranging physical consequences, such as anomalous transport effects and the existence of edge states robust against perturbations. While this has been exhaustivel ...

Nature Research2023

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