Periodic Hartree-Fock and hybrid density functional calculations on the metallic and the insulating phase of (EDO-TTF)(2)PF6

The insulating and conducting phases of (EDO-TTF)(2)PF6 were studied by all electron, periodic Hartre-Fock and hybrid density functional calculations. Electronic properties, such as the electronic band structure, the density of states and the Fermi surface are discussed in relation to the metal-insulator transition in this material. The nature of conduction is confirmed in both phases from their band structures and density of states. The hybrid DFT band gaps are in good agreement with experiment. Interactions are discussed on the basis of band dispersion in the inter-stack, intra-stack and inter-sheet directions. We discuss the phase transition in terms of the Peierls mechanism and our results fully support this view