Zobrazeno 1 - 10
of 930
pro vyhledávání: '"Mauri, Francesco A."'
We show that the many-body features of graphene band structure and electronic response can be accurately evaluated by applying many-body perturbation theory to a tight-binding (TB) model. In particular, we compare TB results for the optical conductiv
Externí odkaz:
http://arxiv.org/abs/2409.17645
Beyond Gaussian fluctuations of quantum anharmonic nuclei. The case of rotational degrees of freedom
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 approx
Externí odkaz:
http://arxiv.org/abs/2407.14131
Within the context of first principles techniques we present a theoretical and computational framework to quickly determine, at finite momentum, the self-consistent (longitudinal) charge response to an external perturbation, that enters the determina
Externí odkaz:
http://arxiv.org/abs/2407.09188
Little is known about the quantum effects of friction, and first-principles studies are virtually non-existent. In multilayer graphene, the order of the stacking of the layers plays a crucial role in the electronic properties and the manifestation of
Externí odkaz:
http://arxiv.org/abs/2407.04532
The Self-Consistent Harmonic Approximation (SCHA) describes atoms in solids, including quantum fluctuations and anharmonic effects, in a non-perturbative way. It computes ionic free energy variationally, constraining the atomic quantum-thermal fluctu
Externí odkaz:
http://arxiv.org/abs/2407.03802
Autor:
Guandalini, Alberto, Senga, Ryosuke, Lin, Yung-Chang, Suenaga, Kazu, Barone, Paolo, Mauri, Francesco, Pichler, Thomas, Kramberger, Christian
In transmission electron energy-loss spectroscopy, the cross section in 2D is quenched by kinematic effects once the momentum transfer becomes smaller than a critical value set by $q_z$, the momentum loss parallel to the beam. Our highly momentum ($\
Externí odkaz:
http://arxiv.org/abs/2406.02998
Autor:
Simoncelli, Michele, Fournier, Daniele, Marangolo, Massimiliano, Balan, Etienne, Béneut, Keevin, Baptiste, Benoit, Doisneau, Béatrice, Marzari, Nicola, Mauri, Francesco
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--both with first-principles predictions based on the Wigner transport equation and
Externí odkaz:
http://arxiv.org/abs/2405.13161
We propose a new approach to study the transition between different topological states, based on the assessment of the vibrational resonances in infrared spectra. We consider the Haldane and Kane-Mele models finding that Born effective charges are ne
Externí odkaz:
http://arxiv.org/abs/2404.18329
Publikováno v:
Phys. Rev. B 110, 115407 (2024)
Plasmons and polar phonons are elementary electrodynamic excitations of matter. In 2d and at long wavelengths, they couple to light and act as the system polaritons. They also dictate the scattering of charged carriers. Van der Waals heterostructures
Externí odkaz:
http://arxiv.org/abs/2403.14322
Autor:
Cherubini, Marco, Monacelli, Lorenzo, Yang, Bingjia, Car, Roberto, Casula, Michele, Mauri, Francesco
We investigate the structural and thermodynamic properties of high-pressure ice by incorporating quantum anharmonicity at a non-perturbative level. Quantum fluctuations reduce the critical pressure of the phase transition between phase VIII (with asy
Externí odkaz:
http://arxiv.org/abs/2403.09238