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Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini +30
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudop…
Raman spectra of bilayer graphene to probe the electrostatic environment
Paola Gava, Michele Lazzeri, A. Marco Saitta +1
The Raman shift, broadening, and relative Raman intensities of bilayer graphene are computed as functions of the electron concentration. We include dynamic effects for the phonon f…
Boosting electronic transport in carbon nanotubes by isotopic disorder
Niels Vandecasteele, Michele Lazzeri, Francesco Mauri
The current/voltage curve of metallic carbon nanotubes (CNTs) displays at high bias a sudden increase of the resistivity due to the scattering of electrons with phonons having an a…