This title appears in the Scientific Report : 2014 

Renormalization of electron self-energies via their interaction with spin excitations: A first-principles investigation
Schweflinghaus, Benedikt (Corresponding Author)
dos Santos Dias, Manuel / Costa, Antonio T. / Lounis, Samir
Quanten-Theorie der Materialien; PGI-1
Quanten-Theorie der Materialien; IAS-1
Physical review / B, 89 (2014) 23, S. 235439
College Park, Md. APS 2014
10.1103/PhysRevB.89.235439
Journal Article
Spin-based and quantum information
OpenAccess
Please use the identifier: http://hdl.handle.net/2128/7925 in citations.
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.89.235439 in citations.
Access to magnetic excitation spectra of single atoms deposited on surfaces is nowadays possible by means of low-temperature inelastic scanning tunneling spectroscopy. We present a first-principles method for the calculation of inelastic tunneling spectra utilizing the Korringa-Kohn-Rostoker Green function method combined with time-dependent density functional theory and many-body perturbation theory. The key quantity is the electron self-energy describing the coupling of the electrons to the spin excitation within the adsorbate. By investigating Cr, Mn, Fe, and Co adatoms on a Cu(111) substrate, we spin-characterize the spectra and demonstrate that their shapes are altered by the magnetization of the adatoms, of the tip and the orbital decay into vacuum. Our method also predicts spectral features more complex than the steps obtained by simpler models for the adsorbate (e.g., localized spin models)