Ab-initio study of magnetism and electron transport in nanostructures
Vendredi 04/05/2012, 11:00
LSI - École Polytechnique Palaiseau,
Lieu du séminaire : salle de réunion du bât 411, LSI, Ecole Polytechnique, Palaiseau.
I will present three most interesting topics which I have been recently involved in, using mainly plane-wave electronic structure package Quantum-ESPRESSO.
First, I will discuss the emerging local magnetism in 1D Pt nanowires and nanocontacts (as opposed to nonmagnetic Pt bulk and surface) and its effect on the ballistic conductance.
Next, I will talk about our work on combining a standart DFT method with a subsequent Numerical Renormalization Group approach to study electron transport in different Kondo systems, where magnetic impurity is coupled to nonmagnetic conductor. As an example, the case of single Co and Fe adatoms adsorbed outside (or inside) various metallic carbon nanotubes will be discussed.
And finally, I will present our recent DFT study of spin-polarized transport across a single C60 molecules adsorbed on Cr(100) surfaces. Here, due to a spin-splitting of a single molecular LUMO orbital right at the Fermi energy, the change of sign in the tunneling magnetoresistance (TMR) is observed experimentally at small applied bias.
Contact : fpochard