Periodic Hartree-Fock and hybrid density functional calculations on the metallic and the insulating phase of (EDO-TTF)2PF6.
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.
Theoretical Chemistry, Zernike Institute for Advanced Materials, University of Groningen, The Netherlands. g.j.linker@rug.nl.
Gerrit-Jan
GJ
Linker
Physics Institute 2, University of Cologne, Germany.
Paul H M
PH
van Loosdrecht
Theoretical Chemistry, Zernike Institute for Advanced Materials, University of Groningen, The Netherlands. g.j.linker@rug.nl.
Piet Th
PT
van Duijnen
Theoretical Chemistry, Zernike Institute for Advanced Materials, University of Groningen, The Netherlands. g.j.linker@rug.nl.
Ria
R
Broer