Unveiling phonons in a molecular qubit with four-dimensional inelastic neutron scattering and density functional theory

E. Garlatti, L. Tesi, A. Lunghi, M. Atzori, D. J. Voneshen, P. Santini, S. Sanvito, T. Guidi (), R. Sessoli () and S. Carretta ()
Additional contact information
E. Garlatti: Rutherford Appleton Laboratory
L. Tesi: Università degli Studi di Firenze and UdR Firenze, INSTM
A. Lunghi: CRANN and AMBER Trinity College
M. Atzori: Università degli Studi di Firenze and UdR Firenze, INSTM
D. J. Voneshen: Rutherford Appleton Laboratory
P. Santini: Università di Parma and UdR Parma, INSTM
S. Sanvito: CRANN and AMBER Trinity College
T. Guidi: Rutherford Appleton Laboratory
R. Sessoli: Università degli Studi di Firenze and UdR Firenze, INSTM
S. Carretta: Università di Parma and UdR Parma, INSTM

Nature Communications, 2020, vol. 11, issue 1, 1-10

Abstract: Abstract Phonons are the main source of relaxation in molecular nanomagnets, and different mechanisms have been proposed in order to explain the wealth of experimental findings. However, very limited experimental investigations on phonons in these systems have been performed so far, yielding no information about their dispersions. Here we exploit state-of-the-art single-crystal inelastic neutron scattering to directly measure for the first time phonon dispersions in a prototypical molecular qubit. Both acoustic and optical branches are detected in crystals of [VO(acac)$${}_{2}$$2] along different directions in the reciprocal space. Using energies and polarisation vectors calculated with state-of-the-art Density Functional Theory, we reproduce important qualitative features of [VO(acac)$${}_{2}$$2] phonon modes, such as the presence of low-lying optical branches. Moreover, we evidence phonon anti-crossings involving acoustic and optical branches, yielding significant transfers of the spin-phonon coupling strength between the different modes.

Date: 2020
References: Add references at CitEc
Citations: View citations in EconPapers (1)

Downloads: (external link)
https://www.nature.com/articles/s41467-020-15475-7 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:11:y:2020:i:1:d:10.1038_s41467-020-15475-7

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/s41467-020-15475-7

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().