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Phénomènes de transport : contribution de l'approche ab initio et applications

Abstract : In a first part, we studied the magnetic properties of organic radicals (coupled with rare earth or between each other). We calculated the magnetic exchange and the g-tensor of these compounds to understand their magnetic susceptibility and thei magnetization curves via ab initio calculations based on the wave-function. We studied how the chemistry and the crystal stacking affect meaningful parameters linked to magnetism and conduction. Those parameters were extracted with the thory of effective Hamiltonians fo various families of organic radicals. From the observed trends for the different parameters, we predicted some ways to obtain multifunctional compounds. In a second part, we used the same parameters (hoping integral, coulombic repulsion, magnetic exchange) to describe transport properties through highly correlated molecular junctions. From the ab initio parameters, we developed a phenomenological model based on master equations to describe the electronic transport. We stressed the importance of a multiconfigurational description to reproduce properly the transport properties for spin unpolarized and spin polarized situations. In both cases, the mono- or multi-configurational description affects qualitatively and quantitatively the predicted conductance curve.
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Submitted on : Thursday, September 26, 2013 - 3:13:15 PM
Last modification on : Tuesday, December 7, 2021 - 12:22:02 PM
Long-term archiving on: : Friday, December 27, 2013 - 4:33:36 AM


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  • HAL Id : tel-00866347, version 1


Martin Vérot. Phénomènes de transport : contribution de l'approche ab initio et applications. Autre. Ecole normale supérieure de lyon - ENS LYON, 2013. Français. ⟨NNT : 2013ENSL0822⟩. ⟨tel-00866347⟩



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