From the 1 of 42 linked papers with an AI index.
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42 papers
Structural control over equilibrium silicon and oxygen isotopic fractionation: A first-principles density-functional theory study
Merlin Méheut, Michele Lazzeri, Etienne Balan +1
Isotopic fractionation factors for oxygen and silicon in selected silicates (quartz, enstatite, forsterite, lizardite, kaolinite) have been calculated using first-principles method…
Fermi resonance in the Raman spectrum of graphene
Dipankar Kalita, Michele Amato, Alexandre Artaud +6
We report the observation of an intense anomalous peak at 1608 cm in the Raman spectrum of graphene associated to the presence of chromium nanoparticles in contact with grap…
Hydrodynamic heat transport regime in bismuth: a theoretical viewpoint
Maxime Markov, Jelena Sjakste, Giuliana Barbarino +5
Bismuth is one of the rare materials in which second sound has been experimentally observed. Our exact calculations of thermal transport with the Boltzmann equation predict the occ…
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…
Two-dimensional analysis of the double-resonant 2D Raman mode in bilayer graphene
Felix Herziger, Matteo Calandra, Paola Gava +4
By computing the double-resonant Raman scattering cross-section completely from first principles and including electron-electron interaction at the level, we unravel the domin…
Anharmonic properties from a generalized third order ab~initio approach: theory and applications to graphite and graphene
Lorenzo Paulatto, Francesco Mauri, Michele Lazzeri
We have implemented a generic method, based on the 2n+1 theorem within density functional perturbation theory, to calculate the anharmonic scattering coefficients among three phono…