Publications by Lorenzo Monacelli

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The atomic motion controls important properties of materials, such as thermal transport, phase transitions, and vibrational spectra. However, simulating the ionic dynamics is exceptionally challenging when quantum fluctuations are relevant (e.g., at low te ...

To characterize in detail the charge density wave (CDW) transition of 1T-VSe2, its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and ine ...

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 ...

Phonon anharmonicity plays a crucial role in determining the stability and vibrational properties of high-pressure hydrides. Furthermore, strong anharmonicity can render phonon quasiparticle picture obsolete questioning standard approaches for modeling sup ...

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, these materials accommodate rotational degrees of freedom. All the approximate ...

Hydrogen hydrates are among the basic constituents of our solar system's outer planets, some of their moons, as well Neptune-like exo-planets. The details of their high-pressure phases and their thermodynamic conditions of formation and stability are funda ...

We investigate the structural and thermodynamic properties of high-pressure ice by incorporating quantum anharmonicity at a nonperturbative level. Quantum fluctuations reduce the critical pressure of the phase transition between phase VIII (with asymmetric ...

Interpreting Raman and IR vibrational spectra in complex organic molecules lacking symmetries poses a formidable challenge. In this study, we propose an innovative approach for simulating vibrational spectra and attributing observed peaks to molecular moti ...

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 ...

Many of the applications of graphene rely on its uneven stiffness and high thermal conductivity, but the mechanical properties of graphene—and, in general, of all two-dimensional materials—are still not fully understood. Harmonic theory predicts a quadrati ...

Lorenzo Monacelli

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Wigner Gaussian dynamics: Simulating the anharmonic and quantum ionic motion

Electronic structure and lattice dynamics of 1T-VSe2:Origin of the three-dimensional charge density wave

First-Principles Thermodynamics of CsSnI3

Large impact of phonon lineshapes on the superconductivity of solid hydrogen

Beyond Gaussian fluctuations of quantum anharmonic nuclei: The case of rotational degrees of freedom

Observation of the most H2-dense filled ice under high pressure

Quantum effects in H-bond symmetrization and in thermodynamic properties of high pressure ice

Fast prediction of anharmonic vibrational spectra for complex organic molecules

Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide

Bending rigidity, sound propagation and ripples in flat graphene