Band Electronic Structure Study of the Metal-Insulator Transitions in (BEDT-TTF) 3 Cl 2 · 2 H 2 O And (BEDT-TTF) 4 Cl 2 · 4H 2 O

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Abstract
The nature of the metal-insulator transitions in (BEDT-TTF)3Cl2 · 2H2O and (BEDT-TTF)4Cl2 · 4H2O was examined by performing tight-binding band electronic structure calculations. Our work suggests that the metal-insulator transition of (BEDT-TTF)3Cl2 · 2H2O originates from its essentially one-dimensional metallic character. (BEDT-TTF)4Cl2 · 4H2O is predicted to be a two-dimensional metal, and its metal-insulator transition is likely to be caused by its nested Fermi surface.