From the 1 of 156 linked papers with an AI index.
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Structure and stability of graphene nanoribbons in oxygen, carbon dioxide, water, and ammonia
Ari P. Seitsonen, A. Marco Saitta, Tobias Wassmann +2
We determine, by means of density functional theory, the stability and the structure of graphene nanoribbon (GNR) edges in presence of molecules such as oxygen, water, ammonia, and…
Adiabatic and non-adiabatic phonon dispersion in a Wannier function approach
Matteo Calandra, Gianni Profeta, Francesco Mauri
We develop a first-principles scheme to calculate adiabatic and non-adiabatic phonon frequencies in the full Brillouin zone. The method relies on the variational properties of a fo…
Effects of magnetism and doping on the electron-phonon coupling in BaFeAs
Lilia Boeri, Matteo Calandra, Igor I. Mazin +2
We calculate the effect of local magnetic moments on the electron-phonon coupling in BaFeAs using the density functional perturbation theory. We show that the magneti…
Doped graphene as tunable electron-phonon coupling material
Claudio Attaccalite, Ludger Wirtz, Michele Lazzeri +2
We present a new way to tune the electron-phonon coupling (EPC) in graphene by changing the deformation potential with electron/hole doping. We show the EPC for highest optical bra…
Clar's Theory, STM Images, and Geometry of Graphene Nanoribbons
Tobias Wassmann, Ari P. Seitsonen, A. Marco Saitta +2
We show that Clar's theory of the aromatic sextet is a simple and powerful tool to predict the stability, the π-electron distribution, the geometry, the electronic/magnetic structu…
Current-voltage characteristics of graphene devices: interplay between Zener-Klein tunneling and defects
Niels Vandecasteele, Amelia Barreiro, Michele Lazzeri +2
We report a theoretical/experimental study of current-voltage characteristics (I-V) of graphene devices near the Dirac point. The I-V can be described by a power law (I \propto V^α…