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Metal-insulator transition accompanied by charge-ordering has been widelyinvestigated in quasi-one-dimensional conductors, including in particularorganic charge-transfer solids. Among such materials the 1/4-filled bandcharge-transfer solids are of strong interest, because of the commensuratenature of the charge-ordering in these systems. The period-four charge-orderpattern ...1100... here is accompanied by two distinct bond distortionpatterns, giving rise to bond-charge-density waves (BCDW) of types 1 and 2.Using quantum Monte Carlo methods, we determine the phase diagram within theextended Hubbard Hamiltonian that gives both types 1 and 2 BCDW in thethermodynamic limit. We further investigate the effect of electron-electron andelectron-phonon interactions on the amount of charge disproportionation. Ourresults show that between these two bond patterns, one (BCDW2) in generalcoexists with a large magnitude charge order, which is highly sensitive toelectron-phonon interactions, while the other (BCDW1) is characterized by weakcharge order. We discuss the relevance of our work to experiments on several1/4-filled conductors, focusing in particular on the materials (EDO-TTF)_2X and(DMEDO-TTF)_2X with large amplitude charge-order.

Bond patterns and charge order amplitude in 1/4-filled charge-transfer solids