30 citations · 171 across the 24 of their papers we have counts for
13 papers · 1 filter
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…
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…
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…
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…
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…
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…