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

Literature Information

Publication Date 2015-10-21
DOI 10.1039/C5CP05187H
Impact Factor 3.676
Authors

Gerrit-Jan Linker, Paul H. M. van Loosdrecht, Piet Th. van Duijnen, Ria Broer


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Abstract

The insulating and conducting phases of (EDO-TTF)2PF6 were studied by all electron, periodic Hartree–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.

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