Berlin 2018 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 112: Electronic structure: Surface magnetism and spin phenomena II
O 112.8: Vortrag
Freitag, 16. März 2018, 12:15–12:30, MA 042
A first principle-based multiplet description of magnetic adatoms — •Fernando Delgado1 and Jhon Wilfred González2 — 1Departamento de Física, Universidad de La Laguna, Instituto de estudios avanzados (IUdEA), Avda. Astrofísico Francisco Sánchez, S/N 38203 La Laguna (Tenerife), Spain — 2Centro de Física de Materiales (CFM-MPC) Centro Mixto CSIC-UPV/EHU, Manuel de Lardizabal 5, E-20018 Donostia-San Sebastián, Spain
Magnetic atoms absorbed on surfaces has become a particularly attractive system to study the principles of quantum magnetism, in addition to their core interest for digital data storage. From a theoretical perspective, the simulation of these systems is quite challenging. Quite frequently, a density functional theory (DFT) calculation is used to extract the magnetic moments and magnetic anisotropy energy (MAE). Unfortunately, this description fails quite often even at qualitative level in describing the easy axis of the nanomagnet or the MAE. A much better description can be obtained by a dynamical mean field theory calculation, but at a considerably larger computational cost.
Here we have implemented an alternative description in the spirit of the multiplet calculations used in XMCD. A planewave-based spin-unpolarized DFT calculation is carried out to estimate, in combination with a maximally localized Wannier functions calculation, the crystal and ligand fields felt by the adatom electrons. This single electron picture is complemented by a many body exact configuration interaction method to extract the excitation spectra of the correlated system, together with the spin and orbital magnetic moments.