First-principles determination of magnetic properties of CoCp2 on the Cr(001) surface

Through density-functional calculations, we systematically studied the exchange bias effect of the antifer-romagnetic Cr(001) substrate on a single magnetic molecule CoCp2. The magnetic moment and magnetic anisotropy of CoCp2 are largely tuned by the charge transfer between the molecule and substrate. A large exchange energy of similar to 94 meV is found, which essentially pins the spin orientation of CoCp2. This makes CoCp2/Cr(001) an ideal combination for quantum sensing as its quantum spin states are well decoupled from those of the target magnetic entities. This work paves a way for the development of local quantum sensing with scanning probe techniques.

Automated summary

Through density-functional calculations, the exchange bias effect of the antiferromagnetic Cr(001) substrate on a single magnetic molecule CoCp2 has been systematically studied. The magnetic moment and magnetic anisotropy of CoCp2 can be greatly tuned by the charge transfer between the molecule and substrate. A large exchange energy of approximately 94 meV has been found, which essentially pins the spin orientation of CoCp2. This makes CoCp2/Cr(001) an ideal combination for quantum sensing with well-decoupled quantum spin states from the target magnetic entities.