A multiferroic molecular magnetic qubit

The chiral Fe3O(NC5H5)3(O2CC6H5)6 molecular cation, with C-3 symmetry, is composed of three six-fold coordinated spin-carrying Fe3+ cations that form a perfect equilateral triangle. Experimental reports demonstrating the spin-electric effect in this system also identify the presence of a magnetic uniaxis and suggest that this molecule may be a good candidate for an externally controllable molecular qubit. Here, we demonstrate, using standard density-functional methods, that the spin-electric behavior of this molecule could be even more interesting as there are energetically competitive reference states associated with both high and low local spins (S = 5/2 vs S = 1/2) on the Fe3+ ions. Each of these structures allow for spin-electric ground states. We find that qualitative differences in the broadening of the Fe(2s) and O(1s) core levels, shifts in the core-level energies, and the magnetic signatures of the single-spin anisotropy Hamiltonian may be used to confirm whether a transition between a high-spin manifold and a low spin manifold occurs.

Islam, FhokrulLinnéuniversitetet,Institutionen för fysik och elektroteknik (IFE)(Swepub:lnu)eisfh (författare)
Canali, Carlo M.Linnéuniversitetet,Institutionen för fysik och elektroteknik (IFE),Avancerade material(Swepub:lnu)tcico (författare)
Pederson, Mark R.Univ Texas El Paso, USA (författare)
Cent Michigan Univ, USAInstitutionen för fysik och elektroteknik (IFE) (creator_code:org_t)

Ingår i:Journal of Chemical Physics: American Institute of Physics (AIP)151:17, s. 1-70021-96061089-7690

Av författaren/redakt...: Johnson, Alexand ...; Islam, Fhokrul; Canali, Carlo M.; Pederson, Mark R ...

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