6533b83afe1ef96bd12a6f71
RESEARCH PRODUCT
Exploring the transport properties of equatorially low coordinated erbium single ion magnets
Silvia Giménez-santamarinaJosé J. BaldovíSalvador Cardona‐serrasubject
010302 applied physicsLigand field theoryMaterials scienceCondensed Matter - Mesoscale and Nanoscale PhysicsSpintronicschemistry.chemical_elementFOS: Physical sciences02 engineering and technology021001 nanoscience & nanotechnologyCondensed Matter Physics01 natural sciencesElectronic Optical and Magnetic MaterialsMagnetic fieldErbiumchemistryChemical physicsMagnet0103 physical sciencesMesoscale and Nanoscale Physics (cond-mat.mes-hall)MiniaturizationMolecule0210 nano-technologyGround statedescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2019-11-01 |