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  Exploring the transport properties of equatorially low-coordinated erbium single ion magnets

Giménez-Santamarina⁠, S., Cardona-Serra, S., & Baldovi, J. (2019). Exploring the transport properties of equatorially low-coordinated erbium single ion magnets. Journal of Magnetism and Magnetic Materials, 489: 165455. doi:10.1016/j.jmmm.2019.165455.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0003-C891-7 Version Permalink: http://hdl.handle.net/21.11116/0000-0003-D096-8
Genre: Journal Article

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https://dx.doi.org/10.1016/j.jmmm.2019.165455 (Publisher version)
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https://arxiv.org/abs/1906.06934 (Preprint)
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 Creators:
Giménez-Santamarina⁠, S.1, Author
Cardona-Serra, S.1, Author
Baldovi, J.2, Author              
Affiliations:
1Instituto de Ciencia Molecular, Universitat de València, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

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Free keywords: Single-ion Magnets, Molecular Spintronics, NEGF-DFT calculations, Single-molecule transport
 Abstract: Single-molecule spin transport represents the lower limit of miniaturization of spintronic devices. These experiments, although extremely challenging, are key to understand the magneto-electronic properties of a molecule in a junction. In this context, theoretical screening of new magnetic molecules provides invaluable knowledge before carrying out sophisticated experiments. Herein, we investigate the transport properties of three equatorially low-coordinated erbium single ion magnets with C3v symmetry: Er[N(SiMe3⁠)2⁠]3⁠ (1), Er(btmsm)3⁠ (2) and Er(dbpc)3⁠ (3), where btmsm=bis(trimethylsilyl)methyl and dbpc=2,6-di-tert-butyl-p-cresolate. Our ligand field analysis, based on previous spectroscopic data, confirms a ground state mainly characterized by MJ =±15/2 in all three of them. The relaxation of their molecular structures when placed between two Au (111) electrodes leads to an even more symmetric ∼D⁠3h environment, which ensures that these molecules would retain their single-molecule magnet behavior in the device setup. Hence, we simulate spin dependent transport using the DFT optimized structures on the basis of the non-equilibrium Green’s function formalism, which, in 1 and 2, suggests a remarkable molecular spin filtering under the effect of an external magnetic field.

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Language(s): eng - English
 Dates: 2019-05-022019-02-282019-06-122019-06-132019-11-01
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1016/j.jmmm.2019.165455
arXiv: 1906.06934
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Project name : The present work has been funded by the European Union (ERC Consolidator Grant 647301 DECRESIM, and COST 15128 Molecular Spintronics Project), the Spanish MINECO (grants MAT2017-89528 and CTQ2017-89993 cofinanced by FEDER and Excellence Unit Maria de Maeztu), and the Generalitat Valenciana (Prometeo Program of Excellence). S.C.-S. thanks the Spanish MINECO for a Juan de la Cierva-Incorporación postdoctoral Fellowship. J.J.B. thanks the EU for a Marie Curie Fellowship (H2020-MSCA-IF-2016-751047).
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Title: Journal of Magnetism and Magnetic Materials
  Other : Journal of Magnetism and Magnetic Materials: MMM
  Abbreviation : J. Magn. Magn. Mater.
Source Genre: Journal
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Publ. Info: Amsterdam : NH, Elsevier
Pages: - Volume / Issue: 489 Sequence Number: 165455 Start / End Page: - Identifier: ISSN: 0304-8853
CoNE: https://pure.mpg.de/cone/journals/resource/954925512464