Send to

Choose Destination
J Chem Phys. 2019 Nov 7;151(17):174105. doi: 10.1063/1.5127956.

A multiferroic molecular magnetic qubit.

Author information

Department of Physics, Central Michigan University, Mt. Pleasant, Michigan 48859, USA.
Department of Physics and Electrical Engineering, Linneaus University, Kalmar, Sweden.
Department of Physics, University of Texas El Paso, El Paso, Texas 79968, USA.


The chiral Fe3O(NC5H5)3(O2CC6H5)6 molecular cation, with C3 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.


Supplemental Content

Full text links

Icon for American Institute of Physics
Loading ...
Support Center