Tight-binding Electronic Structure Study of the beta'- and beta'-Phases of the Organic Conducting Salts (BEDT-TTF)2[(IBr2)0.2(BrICl)0.1(ICl2)0.7]

摘要

The electronic structures of the new organic conducting salts,the beta'- and beta"-phases of (BEDT-TTF)2-[(IBr2)0.2(BrICl)0.1(ICl2)0.7],were examined by calculating their electronic band structures,Fermi surfaces and HOMO-HOMO interaction energies using the extended Huckel tight binding method.On the basis of these calculations,we probed why the beta-phase is semiconducting while the beta"-phase is metallic.