Abstract
We theoretically investigate the effects of charge order and spin frustration on the spin ordering in TMTTF salts. Using first-principles band calculations, we find that a diagonal inter-chain transfer integral tq1, which causes spin frustration between the inter-chain dimers in the dimer-Mott insulating state, strongly depends on the choice of anion. Within the numerical Lanczos exact diagonalization method, we show that the ferroelectric charge order changes the role of tq1 from the spin frustration to the enhancement of the two-dimensionality in spin sector. The results indicate that tq1 assists the cooperative behavior between charge order and antiferromagnetic state observed in TMTTF2SbF6.
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