TY  - JOUR
AU  - Dang, Hung The
AU  - dos Santos Dias, Manuel
AU  - Liebsch, Ansgar
AU  - Lounis, Samir
TI  - Strong correlation effects in theoretical STM studies of magnetic adatoms
JO  - Physical review / B
VL  - 93
IS  - 11
SN  - 2469-9950
CY  - College Park, Md.
PB  - APS
M1  - FZJ-2016-02116
SP  - 115123
PY  - 2016
AB  - We present a theoretical study for the scanning tunneling microscopy (STM) spectra of surface-supported magnetic nanostructures, incorporating strong correlation effects. As concrete examples, we study Co and Mn adatoms on the Cu(111) surface, which are expected to represent the opposite limits of Kondo physics and local moment behavior, using a combination of density functional theory and both quantum Monte Carlo and exact diagonalization impurity solvers. We examine in detail the effects of temperature T, correlation strength U, and impurity d electron occupancy Nd on the local density of states. We also study the effective coherence energy scale, i.e., the Kondo temperature TK, which can be extracted from the STM spectra. Theoretical STM spectra are computed as a function of STM tip position relative to each adatom. Because of the multiorbital nature of the adatoms, the STM spectra are shown to consist of a complicated superposition of orbital contributions, with different orbital symmetries, self-energies, and Kondo temperatures. For a Mn adatom, which is close to half-filling, the STM spectra are featureless near the Fermi level. On the other hand, the quasiparticle peak for a Co adatom gives rise to strongly position-dependent Fano line shapes.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000372407200001
DO  - DOI:10.1103/PhysRevB.93.115123
UR  - https://juser.fz-juelich.de/record/807088
ER  -