TY  - JOUR
AU  - Schweflinghaus, Benedikt
AU  - dos Santos Dias, Manuel
AU  - Costa, Antonio T.
AU  - Lounis, Samir
TI  - Renormalization of electron self-energies via their interaction with spin excitations: A first-principles investigation
JO  - Physical review / B
VL  - 89
IS  - 23
SN  - 1098-0121
CY  - College Park, Md.
PB  - APS
M1  - FZJ-2014-04803
SP  - 235439
PY  - 2014
AB  - 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)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000339049700008
DO  - DOI:10.1103/PhysRevB.89.235439
UR  - https://juser.fz-juelich.de/record/155845
ER  -