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8 papers · 1 filter
Design of effective kernels for spectroscopy and molecular transport: time-dependent current-density-functional theory
Matteo Gatti
Time-dependent current-density-functional theory (TDCDFT) provides an in principle exact scheme to calculate efficiently response functions for a very broad range of applications.…
Enhancing the superconducting transition temperature of BaSi2 by structural tuning
José A. Flores-Livas, Régis Debord, Silvana Botti +3
We present a joint experimental and theoretical study of the superconducting phase of the layered binary silicide BaSi2. Compared with the layered AlB2 structure of graphite or dib…
Experimental Evidence of Fluctuation-Dissipation Theorem Violation in a Superspin Glass
Katsuyoshi Komatsu, D. L'Hote, Sawako Nakamae +5
We present the experimental observation of the fluctuation-dissipation theorem (FDT) violation in an assembly of interacting magnetic nanoparticles in the low temperature superspin…
Density-based mixing parameter for hybrid functionals
Miguel A. L. Marques, Julien Vidal, Micael J. T. Oliveira +2
A very popular ab-initio scheme to calculate electronic properties in solids is the use of hybrid functionals in density functional theory (DFT) that mixes a portion of Fock exchan…
Ab Initio Second-Order Nonlinear Optics in Solids: Second-Harmonic Generation Spectroscopy from Time-Dependent Density-Functional Theory
Eleonora Luppi, Hannes Hübener, Valérie Véniard
We present in detail the formulation of the ab initio theory we have developed for the calculation of the macroscopic second-order susceptibility . We find a general expre…
Charge doping-induced quasiparticle scattering in iron-pnictide superconductors as probed by vortex pinning
Cornelis Jacominus van der Beek, Marcin Konczykowski, Shigeru Kasahara +4
Charge doping of iron-pnictide superconductors leads to collective pinning of flux vortices, whereas isovalent doping does not. Moreover, flux pinning in the charge-doped compounds…