Étude en méthode DFT de la structure électronique et des propriétés physiques de sels à transfert de charge

Abstract

The work presented in this thesis is devoted to the study of the electronic structure and physical properties of charge-transfer salts. Different theoretical methods (EHT, DFT, TD-DFT, MP2 ...) were used, with suitable functionals for materials exhibiting various electrical properties (semiconductors, conductors and superconductors). By presenting a detailed analysis of their electronic structures, we have investigated the dimensionality and the transport properties of these materials. Excitations energies responsible for the experimentally observed transitions were identified within the TD-DFT calculations.