18 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…
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…