Francesco Mauri

TL;DR: Shielding parameters for all three nuclei have been calculated using Density Functional Theory (DFT) together with the Gauge Including Projector Augmented Wave (GIPAW) method which takes full allowance for the repetition inherent in crystalline structures.

TL;DR: Analysis of the long-wavelength dispersion of longitudinal and transverse optical phonon modes in polar two-dimensional materials, multilayers, and their heterostructures shows that at variance with the three-dimensional case these modes are degenerate at the zone center but the macroscopic electric field associated with the longitudinal-optical modes gives rise to a finite slope at the zones center in their corresponding phonon dispersions.

TL;DR: In this article, a new computational method is introduced that allows interpolation of the electron-phonon matrix elements in the space of localized Wannier functions, extending a previous method for study of polar semiconductors.

TL;DR: The structural and vibrational properties of glassy B2O3 are investigated using first-principles molecular dynamics simulations and it is shown that at the glass density, boroxol-rich structures are favored by about 6 kcal/(mol borxol).

TL;DR: In this paper, a first-principles study of the temperature and density-dependent intrinsic electrical resistivity of graphene is presented, and the role of electron-phonon interactions at the level of many-body perturbation theory is investigated.