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

A multiferroic molecular magnetic qubit.

Author information

1
Department of Physics, Central Michigan University, Mt. Pleasant, Michigan 48859, USA.
2
Department of Physics and Electrical Engineering, Linneaus University, Kalmar, Sweden.
3
Department of Physics, University of Texas El Paso, El Paso, Texas 79968, USA.

Abstract

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.

PMID:
31703507
DOI:
10.1063/1.5127956

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