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PGI Kolloquium: Prof. Dr. Carmen Herrmann, University of Hamburg, Hamburg, Germany

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27.11.2020 11:00 Uhr

Molecular Spintronics: Challenges for First-Principles Descriptions

Using the spin degree of freedom offers fascinating options for nanoscale functionality, and also provides new experimental data for improving our insight into fundamental aspects of nonequilibrium physics at that scale [1]. 

BildCopyright: Prof. Dr. Herrmann

For interpreting experimental data and for suggesting new experiments, theoretical simulations and concepts are often necessary. First-principles theoretical approaches have the advantage of being independent of system- specific fit parameters and therefore in principle predictive, but in practice, compromises between accuracy and computational feasibility imply that for molecular and nanoscale spintronics, a reliable first-principles description may be elusive.

We illustrate the resulting challenges as well as successes for examples such as chiral induced spin selectivity [2,3,4] and related spin-orbit effects [5], length-dependent charge delocalization in molecular wires [6,7], and structure-property relationships for the Kondo effect [8,9].

[1] E. Coronado, Molecular magnetism: from chemical design to spin control in molecules, materials and devices, Nature Rev. Mater. 5, 87-104 (2020).
[2] R. Naaman, Y. Paltiel, D. H. Waldeck, Chiral molecules and the electron spin, Nature Rev. 3, 250-260 (2019).
[3] M. S. Zöllner, S. Varela, S., E. Medina, V. Mujica, C. Herrmann, Chiral- Induced Spin Selectivity: A Symmetry Analysis of Electronic Transmission. J. 
Chem. Theor. Comput., 16, 2914-2929 (2020). 
[4] M. S. Zöllner, A. Saghatchi, V. Mujica, C. Herrmann, The influence of electronic structure modelling and junction structure on first-principles chiral induced spin selectivity, J. Chem. Theor. Comput., in press (2020) https://doi.org/10.1021/acs.jctc.0c00621. 
[5] M. M. R. Moayed, T. Bielewicz, M. S. Zöllner, C. Herrmann, C. Klinke, Towards colloidal spintronics through Rashba spin-orbit interaction in lead sulphide nanosheets, Nature Commun. 8, 15721 (2017).
[6] S. Kröncke, C. Herrmann, Designing Long-Range Charge Delocalization from First Principles, J. Chem. Theor. Comput. 15, 165−177 (2019).
[7]  S. Kröncke, C. Herrmann,Toward a First-Principles Evaluation of Transport Mechanisms in Molecular Wires, J. Chem. Theor. Comput. 16, 10, 6267-6279 (2020).
[8] P. Wahl, L. Diekhöner, G. Wittich, L. Vitali, M. A. Schneider, and K. 
Kern, Kondo Effect of Molecular Complexes at Surfaces: Ligand Control of the Local Spin Coupling, Phys. Rev. Lett. 95, 166601 (2005).
[9] M. P. Bahlke, M. Karolak, C. Herrmann, Interplay between strong correlation and adsorption distances: Co on Cu(001), Phys Rev. B 97, 035119
(2018)

Kontakt

Prof. Dr. Markus Ternes
Telefon: +49 2461 61-6381
E-Mail: m.ternes@fz-juelich.de