4 citations · 16 across the 10 of their papers we have counts for
11 papers
Extreme anharmonicity determines the superionic transition in the prototypical antifluorite LiO
Lorenzo Bastonero, Chiara Cignarella, Nicola Marzari +1
Superionic conductors are promising electrolyte candidates for all-solid-state batteries, thanks to their liquid-like ionic mobility. In the prototypical lithium-ion oxide superion…
Thermal transport in crystals: from the quantum Dyson equation to mesoscopic phonon hydrodynamics
Enrico Di Lucente, Michele Simoncelli, Nicola Marzari
Thermal transport in dielectric, non-magnetic crystals is mediated by quantized lattice vibrations, which drift and interact when driven out of equilibrium by a temperature gradien…
Quasiparticle effects and strong excitonic features in exfoliable 1D semiconducting materials
Simone Grillo, Chiara Cignarella, Friedhelm Bechstedt +5
We report a comprehensive first-principles study of the electronic and optical properties of recently identified exfoliable one-dimensional semiconducting materials, focusing on ch…
Exploring the magnetic landscape of easily-exfoliable two-dimensional materials
Fatemeh Haddadi, Davide Campi, Flaviano dos Santos +4
Magnetic materials often exhibit complex energy landscapes with multiple local minima, each corresponding to a self-consistent electronic structure solution. Finding the global min…
Extreme anharmonicity and thermal contraction of 1D wires
Chiara Cignarella, Lorenzo Bastonero, Lorenzo Monacelli +1
Ultrathin nanowires could play a central role in next-generation downscaled electronics. Here, we explore some of the most promising candidates identified from previous high-throug…
Vortices and backflow in hydrodynamic heat transport
Enrico Di Lucente, Francesco Libbi, Nicola Marzari
Recent experiments have provided compelling and renewed interest in phonon hydrodynamics. At variance with ordinary diffusive heat transport, this regime is primarily governed by m…
Spin fluctuations steer the electronic behavior in the FeSb skutterudite
Enrico Di Lucente, Flaviano José dos Santos, Nicola Marzari
Skutterudites are promising materials for thermoelectric and spintronics applications. Here we explore spin fluctuations in the FeSb skutterudite and their effect on its elec…
Teaching oxidation states to neural networks
Cristiano Malica, 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…
Electrostatic interactions in atomistic and machine-learned potentials for polar materials
Lorenzo Monacelli, Nicola Marzari
Long-range electrostatic interactions critically affect polar materials. However, state-of-the-art atomistic potentials, such as neural networks or Gaussian approximation potential…
The thermodynamics of CaSiO3 in Earth's lower mantle
Yongjoong Shin, Enrico Di Lucente, Nicola Marzari +1
The lower mantle of Earth, characterized by pressures of 24-127 GPa and temperatures of 1900-2600 K, is still inaccessible to direct observations. In this work, we investigate by f…
A unified quantum framework for electrons and ions: The self-consistent harmonic approximation on a neural network curved manifold
Lorenzo Monacelli, Antonio Siciliano, Nicola Marzari
The numerical solution of the many-body problem of interacting electrons and ions is a key challenge in condensed matter physics, chemistry, and materials science. Traditional meth…