Ligand-based transport resonances of single-molecule-magnet spin filters: Suppression of Coulomb blockade and determination of easy-axis orientation

Renani, Fatemeh Rostamzadeh; Kirczenow, George

doi:10.1103/physrevb.84.180408

Cited by 18 publications

(1 citation statement)

References 48 publications

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“…229,230 The method is not free from fundamental ambiguities, mostly related to interpreting the Kohn-Sham spectra as actual removal energies, and practical issues connected to the actual position of the Kohn-Sham states and their shift upon charging. [231][232][233][234] Nevertheless, NEGF+DFT has been used many times to understand how the magnetic properties of singlemolecule magnets 221,[235][236][237][238][239][240][241] and spin qubits 242 determine the tunneling current of two-probe junctions (in some cases DFT is replaced by a tight-binding electronic structure). In general, one finds that the presence of the spinsplit 3d manifold near the junction Fermi level results in a spin-polarised transmission coefficient, similarly to what happens in standard spin-polarised scanning tunnel microscopy.…”

Section: Spin-electron Interactionsmentioning

confidence: 99%

Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations

Lunghi

Sanvito

2022

Nat Rev Chem

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Having served as playground for fundamental studies on the physics of d and f electrons for almost a century, magnetic molecules are today becoming increasingly important for technological applications, such as magnetic resonance, data storage, spintronics and quantum information. In all these, one requires the preservation and control of spins in time, an ability hampered by the interaction with the environment, namely with other spins, conduction electrons, molecular vibrations and electromagnetic fields. Thus, the design of a novel magnetic molecule with tailored properties is a formidable task, which does not only concern its electronic structures but also calls for a deep understanding of the interaction among all the degrees of freedom at play. This review describes how state-of-the-art ab initio computational methods, combined with data-driven approaches to materials modelling, can be integrated into a fully multi-scale strategy capable of defining design rules for molecular magnets.

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Section: Spin-electron Interactionsmentioning

confidence: 99%

Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations

Lunghi

Sanvito

2022

Nat Rev Chem

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Influences of DMI on spin-polarized current through a single-molecule magnet

Luo¹,

Liu²,

Yao³

2013

Physics Letters A

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A Molecular Platinum Cluster Junction: A Single-Molecule Switch

et al. 2013

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Esta es la versión de autor del artículo publicado en: This is an author produced version of a paper published in: El acceso a la versión del editor puede requerir la suscripción del recurso Abstract: We present a theoretical study of the electronic transport through single-molecule junctions incorporating a Pt 6 metal cluster bound within an organic framework. We show that the insertion of this molecule between a pair of electrodes leads to a fully atomicallyengineered nano-metallic device with high conductance at the Fermi level and two sequential high on/off switching states. The origin of this property can be traced back to the existence of a HOMO which consists of two degenerate and asymmetric orbitals, lying close in energy to the Fermi level of the metallic leads. Their degeneracy is broken when the molecule is contacted to the leads, giving rise to two resonances which become pinned close to the Fermi level and display destructive interference.

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Ligand-based transport resonances of single-molecule-magnet spin filters: Suppression of Coulomb blockade and determination of easy-axis orientation

Cited by 18 publications

References 48 publications

Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations

Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations

Influences of DMI on spin-polarized current through a single-molecule magnet

A Molecular Platinum Cluster Junction: A Single-Molecule Switch

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