Personne
Nicola Marzari
Publications associées (261)
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 ...
College Pk2024Type-I antiferromagnetic Weyl semimetal InMnTi2
Nicola Marzari, Davide Grassano, Luca Binci
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 ...
College Pk2024Automated 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 Portfolio2024The rule of four: anomalous distributions in the stoichiometries of inorganic compounds
Nicola Marzari, Marnik Bercx, Elena Gazzarrini, Carl Simon Adorf
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 Portfolio2024Solvation 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 Soc2024Orbital-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 Soc2024Searching for the Thinnest Metallic Wire
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 Soc2024Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Nicola Marzari, Giovanni Pizzi, Sara Bonella, Kristjan Eimre, Andrius Merkys, Casper Welzel Andersen, Gian-Marco Rignanese, Ji Qi
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 Chemistry2024Solids that are also liquids: elastic tensors of superionic materials
Nicola Marzari, Tommaso Chiarotti, Giuliana Materzanini
Superionics are fascinating materials displaying both solid- and liquid-like characteristics: as solids, they respond elastically to shear stress; as liquids, they display fast-ion diffusion at normal conditions. In addition to such scientific interest, su ...
NATURE PORTFOLIO2023First-Principles Thermodynamics of CsSnI3
Nicola Marzari, Lorenzo Monacelli
CsSnI3 is a promising ecofriendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we unveil the relativ ...
AMER CHEMICAL SOC2023