Required nearest-neighbor Coulomb interactions for a charge-ordered phase transition in (TMTTF)2MF6 with inversion symmetry breaking in crystal

We examined the charge-ordered phase transition in (TMTTF)(2)MF6 systems by exact diagonalization of an extended Hubbard model Hamiltonian whose parameters were referred from quantum chemical calculations with periodic boundary conditions along with inversion symmetry breaking in the crystal. We showed that a nearest-neighbor Coulomb interactions for the charge-ordered phase transition should be twice as much as those previously obtained by fitting for conductivities with a minute inversion symmetry breaking of the crystal (similar to 0.01 angstrom) which was confirmed by a recent experimental study.

Automated summary

This study examined the charge-ordered phase transition in (TMTTF)(2)MF6 systems by using an extended Hubbard model and confirmed that the strength of nearest-neighbor Coulomb interactions for this phase transition should be twice as much as previously obtained.