The critical role of ultra-low-energy vibrations in the relaxation dynamics of molecular qubits

E. Garlatti, A. Albino, S. Chicco, V. H. A. Nguyen, F. Santanni, L. Paolasini, C. Mazzoli, R. Caciuffo, F. Totti, P. Santini, R. Sessoli (), A. Lunghi () and S. Carretta ()
Additional contact information
E. Garlatti: Università di Parma and UdR Parma, INSTM
A. Albino: Università Degli Studi di Firenze and UdR Firenze, INSTM
S. Chicco: Università di Parma and UdR Parma, INSTM
V. H. A. Nguyen: Trinity College
F. Santanni: Università Degli Studi di Firenze and UdR Firenze, INSTM
L. Paolasini: ESRF - The European Synchrotron Radiation Facility
C. Mazzoli: Brookhaven National Laboratory
R. Caciuffo: INFN, Sezione di Genova
F. Totti: Università Degli Studi di Firenze and UdR Firenze, INSTM
P. Santini: Università di Parma and UdR Parma, INSTM
R. Sessoli: Università Degli Studi di Firenze and UdR Firenze, INSTM
A. Lunghi: Trinity College
S. Carretta: Università di Parma and UdR Parma, INSTM

Nature Communications, 2023, vol. 14, issue 1, 1-11

Abstract: Abstract Improving the performance of molecular qubits is a fundamental milestone towards unleashing the power of molecular magnetism in the second quantum revolution. Taming spin relaxation and decoherence due to vibrations is crucial to reach this milestone, but this is hindered by our lack of understanding on the nature of vibrations and their coupling to spins. Here we propose a synergistic approach to study a prototypical molecular qubit. It combines inelastic X-ray scattering to measure phonon dispersions along the main symmetry directions of the crystal and spin dynamics simulations based on DFT. We show that the canonical Debye picture of lattice dynamics breaks down and that intra-molecular vibrations with very-low energies of 1-2 meV are largely responsible for spin relaxation up to ambient temperature. We identify the origin of these modes, thus providing a rationale for improving spin coherence. The power and flexibility of our approach open new avenues for the investigation of magnetic molecules with the potential of removing roadblocks toward their use in quantum devices.

Date: 2023
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DOI: 10.1038/s41467-023-36852-y

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