374 citations · 1.4k across the 42 of their papers we have counts for
44 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…
Efficient simulation of second-order phase transitions in quantum anharmonic materials
Andrea Baldanza, Lorenzo Monacelli
When a crystal undergoes a second-order structural phase transition, such as in ferroelectrics, Peierls, and charge-density waves, the diverging fluctuations of the order parameter…
Predicting accurate solid-state thermodynamics is easier than you think
Lorenzo Bastonero, Gabriel Joalland, Chiara Cignarella +2
Materials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often governed by the…
Role of ionic quantum-anharmonic fluctuations on the bond length alternation and giant piezoelectricity of conjugated polymers
Stefano Paolo Villani, Lorenzo Monacelli, Paolo Barone +1
Functionalized conjugated polymers are promising materials for electromechanical applications due to predicted giant piezoelectricity, arising from anomalously large dynamical effe…
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…
Hydrogen bond symmetrization in high-pressure ice clathrates
Lorenzo Monacelli, Maria Rescigno, Alasdair Nicholls +3
Hydrogen bond symmetrization is a fundamental pressure-induced transformation in which the distinction between donor and acceptor sites vanishes, resulting in a symmetric hydrogen-…
Laser-driven ferroelectricity in via quantum fluctuation quenching
Francesco Libbi, Lorenzo Monacelli, Boris Kozinsky
Similar to other perovskites in its family, exhibits a significant softening of the ferroelectric mode with decreasing temperature, a behavior that typically h…
A new pathway to generative artificial intelligence by minimizing the maximum entropy
Mattia Miotto, Lorenzo Monacelli
Generative artificial intelligence revolutionized society. Current models are trained by minimizing the distance between the produced data and the training set. Consequently, devel…
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…
Atomistic simulations of out-of-equilibrium quantum nuclear dynamics
Francesco Libbi, Anders Johansson, Lorenzo Monacelli +1
The rapid advancements in ultrafast laser technology have paved the way for pumping and probing the out-of-equilibrium dynamics of nuclei in crystals. However, interpreting these e…
Ultrafast quantum dynamics in under impulsive THz radiation
Francesco Libbi, Anders Johansson, Boris Kozinsky +1
Ultrafast spectroscopy paved the way for probing transient states of matter produced through photoexcitation. Despite significant advances, the microscopic processes governing the…
Beyond Gaussian fluctuations of quantum anharmonic nuclei
Antonio Siciliano, Lorenzo Monacelli, Francesco Mauri
The Self-Consistent Harmonic Approximation (SCHA) describes atoms in solids, including quantum fluctuations and anharmonic effects, in a non-perturbative way. It computes ionic fre…
Beyond Gaussian fluctuations of quantum anharmonic nuclei. The case of rotational degrees of freedom
Antonio Siciliano, Lorenzo Monacelli, Francesco Mauri
The atomic motion in molecular crystals, such as high-pressure hydrogen or hybrid organic-inorganic perovskites, is very complex due to quantum anharmonic effects. In addition, the…
Free energy barrier and thermal-quantum behavior of sliding bilayer graphene
Jean Paul Nery, Lorenzo Monacelli, Francesco Mauri
In multilayer graphene, the stacking order of the layers plays a crucial role in the electronic properties and the manifestation of superconductivity. By applying shear stress, it…
Simulating the anharmonic phonon spectrum in critical systems: self-consistent phonons and temperature-dependent effective potential methods
Lorenzo Monacelli
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interes…
Giant splitting of the hydrogen rotational eigenenergies in the C filled ice
Simone Di Cataldo, Maria Rescigno, Lorenzo Monacelli +7
Hydrogen hydrates present a rich phase diagram influenced by both pressure and temperature, with the so-called C phase emerging prominently above 2.5 GPa. In this phase, hydrog…
Quantum effects in the H-bond symmetrization and in the thermodynamic properties of high pressure ice
Marco Cherubini, Lorenzo Monacelli, Bingjia Yang +3
We investigate the structural and thermodynamic properties of high-pressure ice by incorporating quantum anharmonicity at a non-perturbative level. Quantum fluctuations reduce the…
Electronic structure and lattice dynamics of 1T-VSe: origin of the 3D-CDW
Josu Diego, D. Subires, A. H. Said +21
In order to characterize in detail the charge density wave (CDW) transition of 1-VSe, its electronic structure and lattice dynamics are comprehensively studied by means of x…
Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide
Pietro Bonfà, Ifeanyi John Onuorah, Franz Lang +9
Magnetostriction drives a rhombohedral distortion in the cubic rock salt antiferromagnet MnO at the Néel temperature K. As an unexpected consequence we show that this d…
Large impact of phonon lineshapes on the superconductivity of solid hydrogen
Đorđe Dangić, Lorenzo Monacelli, Raffaello Bianco +2
Phonon anharmonicity plays a crucial role in determining the stability and vibrational properties of high-pressure hydrides. Furthermore, strong anharmonicity can render phonon qua…
First-principles thermodynamics of CsSnI3
Lorenzo Monacelli, Nicola Marzari
CsSnI3 is a promising eco-friendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, wh…
Wigner Gaussian dynamics: simulating the anharmonic and quantum ionic motion
Antonio Siciliano, Lorenzo Monacelli, Giovanni Caldarelli +1
The atomic motion controls important features of materials, such as thermal transport, phase transitions, and vibrational spectra. However, the simulation of ionic dynamics is exce…