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We investigate the orbital origin of the Fano-Kondo line shapes measured inSTM spectroscopy of magnetic adatoms on metal substrates. To this end wecalculate the low-bias tunnel spectra of a Co adatom on the (001) and (111) Cusurfaces with our density functional theory-based ab initio transport schemeaugmented by local correlations. In order to associate different $d$-orbitalswith different Fano line shapes we only correlate individual $3d$-orbitalsinstead of the full Co $3d$-shell. We find that Kondo peaks arising indifferent $d$-levels indeed give rise to different Fano features in theconductance spectra. Hence the shape of measured Fano features allows to drawsome conclusions about the orbital responsible for the Kondo resonance,although the actual shape is also influenced by temperature, effectiveinteraction and charge fluctuations. Comparison with a simplified model showsthat line shapes are mostly the result of interference between tunneling pathsthrough the correlated $d$-orbital and the $sp$-type orbitals on the Co atom.Very importantly, the amplitudes of the Fano features vary strongly amongorbitals, with the $3z^2$-orbital featuring by far the largest amplitude due toits strong direct coupling to the $s$-type conduction electrons.

Orbital signatures of Fano-Kondo line shapes in STM adatom spectroscopy