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Inspections ab initio des hystérèses magnétiques et rédox

Abstract : Bistable systems are more and more present; part of the reason is to be found in the possible applications in molecular electronics. Some of those systems can exist under two different electronic states under the same conditions. As a consequence its present an hysteresis. Two properties are commonly associated with the hysteresis response, magnetism and redox activity. Even though these phenomena are not new, parts of the mechanisms remains unknown. Thanks to wavefunction-based ab initio calculations, this work aims at shedding some light on the physics behind the hysteretic behavior in spin-crossover compounds (magnetic bistability) and porphyrin-based complexes (redox bistability). These previous microscopic elements are then collect into thermodynamic models or model Hamiltonian in order to retrieve the macroscopic behaviour of the materials.
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Contributor : Mikaël Képénékian <>
Submitted on : Tuesday, August 24, 2010 - 2:30:32 PM
Last modification on : Wednesday, November 4, 2020 - 1:58:12 PM
Long-term archiving on: : Tuesday, October 23, 2012 - 12:40:21 PM


  • HAL Id : tel-00511280, version 1


Mikaël Képénékian. Inspections ab initio des hystérèses magnétiques et rédox. Matériaux. Université Joseph-Fourier - Grenoble I, 2010. Français. ⟨tel-00511280⟩



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