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56 papers · 1 filter
On the Mechanical and Electronic Properties of Thiolated Gold Nanocrystals
K. Smaali, S. Desbief, G. Foti +7
We present a quantitative exploration, combining experiment and simulation, of the mechanical and electronic properties, as well as the modifications induced by an alkylthiolated c…
Modeling Ferro- and Antiferromagnetic Interactions in Metal-Organic Coordination Networks
Marisa N. Faraggi, Vitaly N. Golovach, Sebastian Stepanow +7
Magnetization curves of two rectangular metal-organic coordination networks formed by the organic ligand TCNQ (7,7,8,8-tetracyanoquinodimethane) and two different (Mn and Ni) 3d tr…
Calculation of the graphene C 1 core level binding energy
Toma Susi, Duncan J. Mowbray, Mathias P. Ljungberg +1
X-ray photoelectron spectroscopy (XPS) combined with first principles modeling is a powerful tool for determining the chemical composition and electronic structure of novel materia…
Mesoscopic Josephson junctions with switchable current-phase relation
E. Strambini, F. S. Bergeret, F. Giazotto
We propose and analyze a mesoscopic Josephson junction consisting of two ferromagnetic insulator-superconductors (FI-Ss) coupled through a normal metal (N) layer. The Josephson cur…
Long-range spin and charge accumulation in mesoscopic superconductors with Zeeman splitting
M. Silaev, P. Virtanen, F. S. Bergeret +1
We describe the far from equilibrium non-local transport in a diffusive superconducting wire with a Zeeman splitting, taking into account the different spin relaxation mechanisms.…
First-principles calculations of phonon frequencies, lifetimes and spectral functions from weak to strong anharmonicity: the example of palladium hydrides
Lorenzo Paulatto, Ion Errea, Matteo Calandra +1
The variational stochastic self-consistent harmonic approximation is combined with the calculation of third-order anharmonic coefficients within density-functional perturbation the…