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Thermal transport in isotopically disordered carbon nanotubes
Gabriel Stoltz, Michele Lazzeri, Francesco Mauri
We present a study of the phononic thermal conductivity of isotopically disordered carbon nanotubes. In particular, the behavior of the thermal conductivity as a function of the sy…
Impact of the electron-electron correlation on phonon dispersions: failure of LDA and GGA functionals in graphene and graphite
Michele Lazzeri, Claudio Attaccalite, Ludger Wirtz +1
We compute electron-phonon coupling (EPC) of selected phonon modes in graphene and graphite using various ab-initio methods. The inclusion of non-local exchange-correlation effects…
Structure, Stability, Edge States and Aromaticity of Graphene Ribbons
Tobias Wassmann, Ari P. Seitsonen, A. Marco Saitta +2
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the envir…
Measuring the intrinsic charge transfer gap using K-edge X-ray absorption spectroscopy
C. Gougoussis, M. Calandra, A. Seitsonen +3
Pre-edge features in X-ray absorption spectroscopy contain key information about the lowest excited states and thus on the most interesting physical properties of the system. In tr…
High T superconductivity in superhard diamond-like BC
Matteo Calandra, Francesco Mauri
Using density functional theory calculations we show that the recently-synthesized, superhard diamond-like BC is superconducting with a critical temperature of the same order t…
Giant non-adiabatic effects in layer metals: Raman spectra of intercalated graphite explained
A. Marco Saitta, Michele Lazzeri, Matteo Calandra +1
The occurrence of non-adiabatic effects in the vibrational properties of metals have been predicted since the 60's, but hardly confirmed experimentally. We report the first fully \…