544 citations · 2.8k across the 45 of their papers we have counts for
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Predictions for the formation of new atomic chains in Mechanically Controllable Break Junction experiments
Lucas Fernandez-Seivane, Victor M. Garcia-Suarez, Jaime Ferrer
We analyze the stability and magnetic properties of infinite zigzag atomic chains of a large number of late third, fourth and fifth-row transition metal atoms, as well as of the Gr…
Magnetic anisotropies of late transition metal atomic clusters
Lucas Fernández-Seivane, Jaime Ferrer
We analyze the impact of the magnetic anisotropy on the geometric structure and magnetic ordering of small atomic clusters of palladium, iridium, platinum and gold, using Density F…
Strongly correlated electron physics in nanotube-encapsulated metallocene chains
V. M. García-Suárez, J. Ferrer, C. J. Lambert
The structural, electronic and transport properties of metallocene molecules (MCp) and isolated or nanotube-encapsulated chains are studied by using a combination of density fu…
Collinear versus non-collinear magnetic order in Pd atomic clusters
F. Aguilera-Granja, J. Ferrer, A. Vega
We present a thorough theoretical assessment of the stability of non-collinear spin arrangements in small palladium clusters. We generally find that ferromagnetic order is always p…
Tuning the electrical conductivity of nanotube-encapsulated metallocene wires
V. M. Garcia-Suarez, J. Ferrer, C. J. Lambert
We analyze a new family of carbon nanotube-based molecular wires, formed by encapsulating metallocene molecules inside the nanotubes. Our simulations, that are based on a combinati…
On-site approximation for spin-orbit coupling in LCAO density functional methods
Lucas Fernandez-Seivane, Miguel A. Oliveira, Stefano Sanvito +1
We propose a computational method that simplifies drastically the inclusion of spin-orbit interaction in density functional theory implemented on localised atomic orbital basis set…