Publications de Nicola Marzari

Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate

American Physical Society (APS)2025

First-principles Hubbard parameters with automated and reproducible workflows

Sebastiaan Philippe Huber, Nicola Marzari

We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard U and V parameters from first-principles. By leveraging density-functional perturbation theory, the computation of the Hubbard parameters is efficiently pa ...

Springer Science and Business Media LLC2025

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

Nicola Marzari

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 ...

Proceedings of the National Academy of Sciences2025

A photodetector based on the non-centrosymmetric 2D pseudo-binary chalcogenide MnIn2Se4

Nicola Marzari, Lorenzo Bastonero, Mouyi Weng

Due to their attractive band gap properties and van der Waals structure, 2D binary chalcogenide materials have been widely investigated in the last decade, finding applications in several fields such as catalysis, spintronics, and optoelectronics. Ternary ...

Royal Society of Chemistry2025

Artificial Intelligence for Advanced Functional Materials: Exploring Current and Future Directions

Nicola Marzari

This perspective addresses the topic of harnessing the tools of artificial intelligence (AI) for boosting innovation in functional materials design and engineering as well as discovering new materials for targeted applications in energy storage, biomedicin ...

IOP Publishing Ltd2025

Optimizing Ionic Conductivity of Lithium in Li7PS6 Argyrodite via Dopant Engineering

Nicola Marzari, Sokseiha Muy

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 ...

AMER CHEMICAL SOC2025

Teaching oxidation states to neural networks

Nicola Marzari

While the accurate description of redox reactions remains a challenge for first-principles calculations, it has been shown that extended Hubbard functionals (DFT+U+V) can provide a reliable approach, mitigating self-interaction errors, in materials with st ...

2025

Charged Adsorbates on Metallic Surfaces from Periodic to Open Boundary Conditions

Nicola Marzari, Nicéphore Arthur François Bonnet

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 ...

American Chemical Society (ACS)2025

Machine learning Hubbard parameters with equivariant neural networks

Nicola Marzari, Martin Uhrin, Iurii Timrov, Austin Jacob Zadoks, Luca Binci

Density-functional theory with extended Hubbard functionals (DFT + U + V) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction errors inherent to ...

NATURE PORTFOLIO2025

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

Nicola Marzari, Luca Binci

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 ...

2025

BaZrS3 Lights Up: The Interplay of Electrons, Photons, and Phonons in Strongly Luminescent Single Crystals

Nicola Marzari

Chalcogenide perovskites have emerged as a promising class of materials for the next generation of optoelectronic applications, with BaZrS3 attracting significant attention due to its wide bandgap, earth-abundant composition, and thermal and chemical stabi ...

2025

First-principles electron-phonon interactions and polarons in the parent cuprate La2CuO4

Nicola Marzari

Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to strong electron-phonon (e-ph) coupling and broad photoemission spectra. Yet, the ...

2025

Ion Sieving in Two-Dimensional Membranes from First Principles

Nicola Marzari, Nicéphore Arthur François Bonnet

A first-principles approach for calculating ion separation in solution through two-dimensional (2D) membranes is proposed and applied. Ionic energy profiles across the membrane are obtained first, where solvation effects are simulated explicitly with machi ...

2025

Interplay Between Electron Localization, Magnetic Order, and Jahn-teller Distortion Dictates Limno2 Phase Stability

Nicola Marzari

The development of manganese (Mn)-rich cathodes for Li-ion batteries promises to alleviate potential supply chain bottlenecks in battery manufacturing. Fundamental challenges in Mn-rich cathodes arise from phenomena such as structural changes due to cooper ...

AMER PHYSICAL SOC2025

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

Nicola Marzari, Carl Simon Adorf, Marnik Bercx, Elena Gazzarrini

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 ...

Nature Portfolio2024

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

Searching for the Thinnest Metallic Wire

Nicola Marzari, Davide Campi

One-dimensional materials have gained much attention in the last decades: from carbon nanotubes to ultrathin nanowires to few-atom atomic chains, these can all display unique electronic properties and great potential for next-generation applications. Exfol ...

Amer Chemical Soc2024

On-site and intersite Hubbard corrections in magnetic monolayers: The case of FePS3 and CrI3

Nicola Marzari, Iurii Timrov, Edward Baxter Linscott

Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this approach for 2D magnetic materials has not been extensively explored. Here, we use PB ...

Amer Physical Soc2024

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds (vol 10, 73, 2024 )

Nicola Marzari, Carl Simon Adorf, Marnik Bercx, Elena Gazzarrini

Nature Portfolio2024

The energy landscape of magnetic materials

Nicola Marzari

Magnetic materials can display many solutions to the electronic-structure problem, corresponding to different local or global minima of the energy functional. In Hartree-Fock or density-functional theory different single-determinant solutions lead to diffe ...

2024