PROJECTS

 

ON GOING PROJECTS


Coordinateur: Cyrille Barreteau
DYNAMOL (CEA)
Coordinateur: Cyrille Barreteau
COSMICS" is a FET open EU H2020 project that consists in developing a molecular spintronic modeling platform that will help and stimulate basic and applied research, to bring out new molecular technologies in the field. Specifically, researchers will combine modeling tools and cutting-edge experiments on well-calibrated systems. Their objective is to elucidate the fundamental mechanisms of spin transport in various systems like thin layers, functionalized peaks, molecular junctions, etc..., and to validate the associated models. This dual theory-experiment approach must also allow proposing new materials or systems with robust and optimal properties.

Dans ce projet nous proposons de développer une nouvelle méthode et d’implémenter un code de dynamique moléculaire magnétique (DMM) où l’évolution temporelle des degrés de liberté structuraux et magnétiques seront traités sur le même plan. Cette approche originale prendra pleinement en compte la structure électronique des matériaux et se fondera sur un modèle de liaisons fortes qui constitue le compromis idéal entre l’efficacité des potentiels empiriques et la précision de l’ab-initio. Nous l’appliquerons aux simulations du fer et de ses alliages, plus particulièrement l’alliage FeCr qui présente de nombreux intérêts technologiques et pour lequel nous disposons déjà d’un modèle de liaisons fortes bien validé. Ce code unique représentera une avancée essentielle dans le domaine de la simulation prédictive des propriétés physiques des matériaux magnétiques.

 

PAST PROJECTS

SPIROU (ANR Blanc)
Coordinateur: Vincent Repain
SUD (ANR PNANO)
Coordinateur: Michel Viret

The goal of our project is to study the spin polarization on single molecular clusters to suggest reliable nanospintronics devices based on the fundamental understanding of interface spin properties down to the sibgle molecule level. In this project it is of major importance to understand the typical mechanisms that can lead to the highest spin polarization in the molecular layer. This can be achieved only by a strong interaction between theoreticians and experimentalists. An important part of the project will be devoted to the modelling and theoretical investigation of the physical properties of molecular systems.

The present project aims at studying the structure, the electrical transport and, when connected to magnetic leads, magneto-resistance properties in ultimately small atomic contacts. At this scale, fabrication, imaging, and understanding transport mechanisms is challenging as the experimental outcomes are still controversial. In the frame of this project, we aim at combining two synthesis methods: break junctions and electrochemical junctions, in order to compare their results and take advantage of their complementarity. Direct imaging of the junctions, using atomic resolution electronic microscopy, will provide invaluable insight into their structural properties. A tight interaction between experimentalists and theoreticians is also essential, as simple intuitive models are often inadequate, and sample size bridging atomic and mesoscopic ranges requires sophisticated theoretical treatment.