30 citations · 171 across the 24 of their papers we have counts for
24 papers
The principle of detailed balance between electrons and phonons in presence of excitonic effects
Alberto Guandalini, Giovanni Caldarelli, Francesco Mauri +1
Based on a many-body formulation, we derive an electron-phonon coupling including excitonic effects that preserves thermodynamic detailed balance between electronic and phononic sc…
Frequency-dependent electron-phonon coupling and vibrational responses in tight-binding and continuous Dirac models with nuclear velocity correction
Paolo Fachin, Francesco Macheda, Paolo Barone +1
The nuclear motion induces in the electronic atomic orbitals a nuclear-velocity-dependent phase (also known as electron-translation factor), which modifies the effective Hamiltonia…
Non-adiabatic Ehrenfest dynamics with norm-conserving and ultra-soft pseudo-potentials with nuclear velocity corrections on the atomic orbitals within the Projector Augmented Wave Method framework
Paolo Fachin, Francesco Macheda, Paolo Barone +1
We derive the first-principles Ehrenfest molecular dynamics describing non-adiabatic processes with the inclusion of the nuclear-velocity-dependent phases (also known as electron-t…
Coupled dynamical Boltzmann transport equations with long-range electron-phonon and electron-electron interactions in 2D materials
Francesco Macheda, Thibault Sohier
We study the interplay between long-range electron-phonon and electron-electron interactions in electrostatically doped two-dimensional semiconductors, including interlayer couplin…
Electronic transport in BN-encasulated graphene limited by remote phonon scattering
Khalid Dinar, Francesco Macheda, Alberto Guandalini +6
We study the impact of BN's phonons on the electrical resistivity of hBN-encapsulated graphene. While encapsulation yields high-mobility devices, the surrounding BN itself introduc…
Spin-dependent anisotropic electron-phonon coupling in KTaO
Giulia Venditti, Francesco Macheda, Paolo Barone +2
KTaO (KTO) is an incipient ferroelectric, characterized by a softening of the lowest transverse optical (TO) mode with decreasing temperature. Cooper pairing in the recently di…
Infrared markers of topological phase transitions in quantum spin Hall insulators
Paolo Fachin, Francesco Macheda, Paolo Barone +1
Using first principles techniques, we show that infrared optical response can be used to discriminate between the topological and the trivial phases of two-dimensional quantum spin…
Excitonic effects in phonons: reshaping the graphene Kohn anomalies and lifetimes
Alberto Guandalini, Francesco Macheda, Giovanni Caldarelli +1
We develop an ab initio framework that captures the impact of electron-electron and electron-hole interactions on phonon properties. This enables the inclusion of excitonic effects…
Elastic Constants and Bending Rigidities from Long-Wavelength Perturbation Expansions
Changpeng Lin, Samuel Poncé, Francesco Macheda +2
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is ef…
Variational formulation of dynamical electronic response functions in presence of nonlocal exchange interactions
Giovanni Caldarelli, Alberto Guandalini, Francesco Macheda +1
We consider the dynamical electronic response function in theoretical frameworks that include nonlocal exchange interactions, such as the Bethe-Salpeter equation with the frequency…
High- and low-energy many-body effects of graphene in a unified approach
Alberto Guandalini, Giovanni Caldarelli, Francesco Macheda +1
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)…
First principles calculations of dynamical Born effective charges, quadrupoles and higher order terms from the charge response in large semiconducting and metallic systems
Francesco Macheda, Paolo Barone, Francesco Mauri
Within the context of first principles techniques we present a theoretical and computational framework to quickly determine, at finite momentum, the self-consistent (longitudinal)…
Quantized Born Effective charges as probes for the topological phase transition in the Haldane and Kane-Mele models
Paolo Fachin, Francesco Macheda, Paolo Barone +1
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 H…
Ab-initio Van der Waals electrodynamics: polaritons and electron scattering from plasmons and phonons in BN-capped graphene
Francesco Macheda, Francesco Mauri, Thibault Sohier
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 dict…
Theory of infrared double-resonance Raman spectrum in graphene: the role of the zone-boundary electron-phonon enhancement
Lorenzo Graziotto, Francesco Macheda, Thibault Sohier +2
We theoretically investigate the double-resonance Raman spectrum of monolayer graphene down to infrared laser excitation energies. By using first-principles density functional theo…
Infrared resonance Raman of bilayer graphene: signatures of massive fermions and band structure on the 2D peak
Lorenzo Graziotto, Francesco Macheda, Tommaso Venanzi +14
Few-layer graphene possesses low-energy carriers which behave as massive fermions, exhibiting intriguing properties in both transport and light scattering experiments. Lowering the…
EPIq : an open-source software for the calculation of electron-phonon interaction related properties
Giovanni Marini, Guglielmo Marchese, Gianni Profeta +5
EPIq (Electron-Phonon wannier Interpolation over k and q-points) is an open-source software for the calculation of electron-phonon interaction related properties from first princip…
Born effective charges and vibrational spectra in super and bad conducting metals
Guglielmo Marchese, Francesco Macheda, Luca Binci +3
Interactions mediated by electron-phonon coupling are responsible for important cooperative phenomena in metals such as superconductivity and charge-density waves. The same interac…
Electron-phonon interaction and phonons in 2d doped semiconductors
Francesco Macheda, Thibault Sohier, Paolo Barone +1
Electron-phonon interaction and phonon frequencies of doped polar semiconductors are sensitive to long-range Coulomb forces and can be strongly affected by screening effects of fre…
Probing enhanced electron-phonon coupling in graphene by infrared resonance Raman spectroscopy
Tommaso Venanzi, Lorenzo Graziotto, Francesco Macheda +16
We report on resonance Raman spectroscopy measurements with excitation photon energy down to 1.16 eV on graphene, to study how low-energy carriers interact with lattice vibrations.…
Raman Scattering with infrared excitation resonant with MoSe indirect band gap
Simone Sotgiu, Tommaso Venanzi, Francesco Macheda +4
Resonance Raman scattering, which probes electrons, phonons and their interplay in crystals, is extensively used in two-dimensional materials. Here we investigate Raman modes in Mo…
Electron-phonon interaction and longitudinal-transverse phonon splitting in doped semiconductors
Francesco Macheda, Paolo Barone, Francesco Mauri
We study the effect of doping on the electron-phonon interaction and on the phonon frequencies in doped semiconductors, taking into account the screening in presence of free carrie…
Theory and computation of Hall scattering factor in graphene
Francesco Macheda, Samuel Poncé, Feliciano Giustino +1
The Hall scattering factor, , is a key quantity for establishing carrier concentration and drift mobility from Hall measurements; in experiments it is usually assumed to be 1. I…
Spinodal-assisted nucleation in the two-dimensional state Potts model with short-to-long range interactions
Giuseppe Gagliardi, Francesco Macheda
We study homogeneous nucleation in the two-dimensional state Potts model for and ferromagnetic couplings , by means of Monte Carlo si…