HEИндивидуална стипендия2023–2025

SpinPhononHyb2D · Modelling spin-phonon coupling in hybrid molecular/2D materials

„Хоризонт Европа“ — Действия „Мария Склодовска-Кюри“

Период: 2023-04-01 → 2025-03-31
Финансиране от ЕС: 174 575 €
Участници: 1
Схема: HORIZON-TMA-MSCA-PF-EF

Линиите свързват координатора с партньорите.

Накратко на български

Взаимодействието между магнитни молекули и двуизмерни материали се анализира чрез моделиране на връзката между спина и трептенията (фононите). Това помага за разработването на наноустройства с ниска консумация на енергия за квантови компютри и информационни технологии.

Този кратък обзор е генериран от изкуствен интелект

Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.

Резултати накратко

Modelling spin-phonon coupling in hybrid molecular/2D materials

Molecules that can retain magnetisation in the absence of a magnetic field below a certain temperature called blocking temperature (TB) are called single-molecule magnets (SMM). SMMs have promising applications in fields such as information technologies, molecular spintronics and quantum computing. The spin-phonon coupling is the quantity that defines the efficiency of spin relaxation and represents one of the most urgent problems in the field of molecular magnetism. It strongly limits their working temperature, hindering the realization in fully functioning devices. The final and crucial step for the potential application of SMM-based devices is controlling their magnetic properties upon adsorption to the substrate. Among the substrates, two-dimensional magnetic (2D) layered materials have gained unprecedented interest due to their outstanding deformation capacity, which offers to control their properties by strain engineering. The use of spin waves (SWs, here quanta are known as magnons) instead of electric charge transportation in these 2D magnetic materials facilities has the potential to be applied in extremely low power consumption and miniaturization of magnonic devices. The project SpinPhononHyb2D has a main objective the development of a fully ab initio strategy to predict the spin-phonon coupling of van der Waals (vdW) heterostructure of SMM adsorbed on 2D materials with the aim of designing potential SMM based nanodevices that can be tuned by chemical engineering. Therefore, through this project, we have explored the electronic and magnetic properties of (a) high-performance SMMs, (b) CrSBr and it lanthanide analogue layered vdW material as a function of reduced dimensionality and (c) hybrid vdW heterostructures formed by [CpTi(cot)], VOPc spin qubits and Fe-Pz spin-crossover molecules deposited on the surface of the air-stable 2D van der Waals ferromagnet CrSBr using first principles. In line with the main objectives above objectives, first-principles calculations have been performed, predicting and modelling the magneto-structural properties of new magnetic materials such as CrVO4 and USe3.

Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз

Цел на проекта

Single Molecule Magnets (SMMs) that retain magnetisation in the absence of a magnetic field represent the smallest conceivable information storage devices. However, the interaction between spin and phonons, i.e. spin-phonon coupling, strongly limits their working temperature, hindering the realization in fully-functioning devices. Recent studies have shown that spin-phonon coupling can be mitigated by employing high symmetry and strong exchange coupling, but a clear rationale of how spin relaxation is affected by this chemical strategy is not yet fully understod. In this project we will employ state-of-the-art computational methods to unravel the physics of spin-phonon relaxation of one mononuclear pseudo D4h and one exchange coupled mixed valence Dy(III) complexes and show the way forward towards a rational design of high-temperature SMMs. We will develop a fully ab initio strategy to predict the role of vibrational modes on magnetisation relaxation with the ultimate goal of providing new design principles for potential SMMs with quenched spin-phonon coupling interaction. However, for the potential application of SMMs in the nearest future one need to study surfaces and their interactions with SMMs. Indeed, the pathway of SMM-based devices is made of numerous steps among which the adsorption on the surface is the first and crucial one. Previous studies indicated that the several high performances SMMs lose their magnetic characterictics upon adsorbtion to the surface. In this project, we will deposit the SMMs on the surfaces on the 2D materials such as graphene, FePS3 and CrSBr and will analyze the structure, magnetic properties and spin-phonon coupling of the adsorbed complexes. The excellent deformation capacity of the 2D materials results in potential application in low cost electronics. Finally the interplay of spin-phonon coupling between molecule and 2D materials will be unveiled as this will offer as route to the 'heaven' of molecular spintronics.

Оригинален текст от CORDIS (на английски).

Участници

UNIVERSITAT DE VALENCIA · ValenciaКоординаторИспания