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We study the modification of the magnetocrystalline anisotropy (MCA) of Coslabs induced by several different conjugated molecular overlayers, i.e.,benzene, cyclooctatetraene, naphthalene, pyrene and coronene. We performfirst-principles calculations based on Density Functional Theory and themagnetic force theorem. Our results indicate that molecular adsorption tends tofavour a perpendicular MCA at surfaces. A detailed analysis of variousatom-resolved quantities, accompanied by an elementary model, demonstrates thatthe underlying physical mechanism is related to the metal-molecule interfacialhybridization and, in particular, to the chemical bonding between the molecularC $p_z$ and the out-of-plane Co $d_{z^2}$ orbitals. This effect can beestimated from the orbital magnetic moment of the surface Co atoms, amicroscopic observable accessible to both theory and experiments. As such, wesuggest a way to directly assess the MCA modifications at molecule-decoratedsurfaces, overcoming the limitations of experimental studies that rely on fitsof magnetization hysteresis loops. Finally, we also study the interface betweenCo and both C$_{60}$ and Alq$_3$, two molecules that find widespread use inorganic spintronics. We show that the modification of the surface Co MCA issimilar upon adsorption of these two molecules, thereby confirming the resultsof recent experiments.

A theoretical perspective on the modification of the magnetocrystalline anisotropy at molecule-cobalt interfaces