Computational Design of High-Temperature Lanthanide-Based Molecular Magnets

Grant number: FT180100519 | Funding period: 2018 - 2022

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Abstract

This project aims to improve our knowledge of special molecules pivotal to develop enhanced computer memories, namely Lanthanide Single-Molecule Magnets. The development of faster and more energy-efficient computers crucially depends on increasing their data storage capacity. Harnessing single molecules as tiny magnetic needles to store information is the next fundamental step. Recent findings have seen breakthroughs towards the development of a commercially viable molecular computer. This project will develop ab-initio computational methods for the systematic rational design of high-temperature lanthanide-based single-molecule magnet materials.

Related publications (7)

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Tuning the Ferrotoroidic Coupling and Magnetic Hysteresis in Double-Triangle Complexes {(Dy3MDy3)-Dy-III} via the M-III-linker

Jared M Ashtree, Ivana Borilovi, Kuduva R Vignesh, Abinash Swain, Sarah H Hamilton, Yasmin L Whyatt, Sophie L Benjamin, Wasinee Phonsri, Craig M Forsyth, Wolfgang Wernsdorfer, Alessandro Soncini, Gopalan Rajaraman, Stuart K Langley, Keith S Murray

2020-12-23

We present the syntheses, structures, magnetic data and theoretical analyses for two families of heptanuclear clusters, wherein tw..

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Origin of the hysteresis of magnetoconductance in a supramolecular spin-valve based on a TbPc2 single-molecule magnet

Kieran Hymas, Alessandro Soncini

2020-09-29

We present a time-dependent microscopic model for Coulomb blockade transport through an experimentally realized supramolecular spi..

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Toroidal moment in a family of spin -frustrated heterometallic triangular nanomagnets without spin -orbit coupling: Applications in a molecular spintronics device

S Rao, JM Ashtree, A Soncini

2020-09-01

We theoretically investigate a family of spin-frustrated triangular molecular nanomagnets with arbitrary on-site spin, featuring o..

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Mechanisms of spin-charge conversion for the electrical readout of 4f quantum states in a TbPc2 single-molecule magnet spin transistor

Kieran Hymas, Alessandro Soncini

2020-07-31

We present a theoretical study exposing the dominant microscopic electronic transport mechanisms underlying a recent molecular spi..

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Effect of magnetic anisotropy on direct chiral discrimination in paramagnetic NMR spectroscopy

Simone Calvello, Alessandro Soncini

2020-04-28

We present and analyse a complete analytic expression for the generalized shielding polarizability third-rank tensor Φαβγ, whose i..

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Observation of the asphericity of 4f-electron density and its relation to the magnetic anisotropy axis in single-molecule magnets

Chen Gao, Alessandro Genoni, Song Gao, Shangda Jiang, Alessandro Soncini, Jacob Overgaard

2020-02-01

The distribution of electrons in the 4f orbitals of lanthanide ions is often assigned a crucial role in the design of single-molec..

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Molecular spintronics using single-molecule magnets under irradiation

Kieran Hymas, Alessandro Soncini

2019-06-10

We theoretically investigate a single-molecule magnet (SMM) grafted to a quantum dot in contact with metallic leads and interactin..

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