Berlin 2018 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 33: Biomedical and molecular magnetism

MA 33.2: Vortrag

Mittwoch, 14. März 2018, 15:15–15:30, H 1012

First principle determination of spin-phonon coupling mechanism in single molecule magnets — •Alessandro Lunghi¹, Federico Totti², Roberta Sessoli², and Stefano Sanvito¹ — ¹School of Physics, CRANN and AMBER, Trinity College Dublin, Dublin 2, Ireland — ²Dipartimento di Chimica "Ugo Schiff", Universita' degli studi di Firenze, Sesto F.no, Italy

Single molecule magnets (SMMs) have been extensively investigated for about twenty years and a detailed knowledge of the physical laws at the origin of their static spin properties is now largely achieved. However, still little is known about the microscopic origin of the relaxation processes involved in the spin dynamics. The main interaction responsible for spin relaxation at finite temperature is the spin-phonon coupling and first-principles atomistic theory offers a natural tool to study such interaction. In this contribution, we will present a formalism for the spin-phonon dynamics suitable for its implementation together with post Hartree-Fock and Density Functional Theory calculations. We will illustrate the application of such formalism to describe the spin relaxation of the Fe(tpa)Ph SMM[1]. Results of these simulations will be illustrated with emphasis on the temperature dependence of the spin relaxation [2] and on the nature of the phonons primarily responsible for the relaxation in molecular spin systems [3].

[1] W. H. Harman et al., J.Am.Chem.Soc., 2010, 132, 1224. [2] A. Lunghi, F. Totti, R. Sessoli, S. Sanvito, Nat. Commun., 2017, 8, 14620 [3] A. Lunghi, F. Totti, S. Sanvito. R. Sessoli, Chem. Sci., 2017, 8 (9), 6051-6059.