Spin and Charge Fluctuations and Lattice Effects on Charge Orders in α-(BEDT-TTF)2I3
Abstract
The effects of spin and charge fluctuations and electron-phonon couplings on charge ordering in α-(BEDT-TTF)2I3 (BEDT-TTF=bis(ethylenedithio)-tetrathiafulvalence) are investigated theoretically for an anisotropic triangular lattice at 3/4 filling. By the exact-diagonalization method, we have calculated the hole density distributions and the modulations of transfer integrals from high-temperature values as a function of electron-phonon coupling strength. The results clearly show that the lattice effect on α-(BEDT-TTF)2I3 is weak compared with that on θ-(BEDT-TTF)2RbZn(SCN)4, as previously found by experiments. This finding, which is also consistent with recent mean-field results, is systematically explained by strong-coupling perturbation theory; the effects of spin fluctuations are partially canceled by charge fluctuations in α-(BEDT-TTF)2I3.