A Multiferroic Molecular Magnetic Qubit

Abstract

The chiral $F{e}_{3}O(N{C}_5{H}_5{)}_3(O_{2}C{C}_6{H}_5{)}_6$ molecular cation, with C${}_3$ symmetry, is composed of three six-fold coordinated spin-carrying Fe${}^{3+}$ cations that form a perfect equilateral triangle. Experimental reports demonstrating the spin-electric effect in this system also identify the presence of a magnetic uni-axis 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 Fe${}^{3+}$ 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 and the single-spin anisotropy Hamiltonian may be used to confirm whether the high-spin manifold is lower in energy than the low-spin manifold.

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Cited by in corpus (5)

• Quantum algorithms for quantum chemistry and quantum materials science
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• Observation of spin-electric transitions in a molecular exchange qubit
• Manipulation of spin orientation via ferroelectric switching in Fe-doped Bi2WO6 from first principles
• Non-collinear first-principles studies of the spin-electric coupling in frustrated triangular molecular magnets