Spin frustration, charge ordering, and enhanced antiferromagnetism in TMTTF${}_2$SbF${}_6$

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 $t_{q1}$, 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 $t_{q1}$ from the spin frustration to the enhancement of the two-dimensionality in spin sector. The results indicate that $t_{q1}$ assists the cooperative behavior between charge order and antiferromagnetic state observed in TMTTF${}_2$SbF${}_6$.

Fig. 2 (a) and Fig. 3(a) are revised. 4 pages, 4 figures, Proceedings of ECRYS 2011

References in corpus (5)

• Theoretical Aspects of Charge Ordering in Molecular Conductors
• Coexistence of Charge Order and Spin-Peierls Lattice Distortion in One-Dimensional Organic Conductors
• Tuning the magnetic dimensionality by charge ordering in the molecular TMTTF salts
• Finite-Temperature Phase Diagram of Quasi-One-Dimensional Molecular Conductors: Quantum Monte Carlo Study
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Cited by in corpus (6)

• Electronic properties of Fabre charge-transfer salts under various temperature and pressure conditions
• Quantum disorder in the spatially completely anisotropic triangular lattice I: Heisenberg $S=1/2$ antiferromagnet
• Quantum disorder in the spatially completely anisotropic triangular lattice II: frustrated hard-core bosons
• Comprehensive $ab$ $initio$ investigation of the phase diagram of quasi-one-dimensional molecular solids
• Driven Hubbard model on a triangular lattice: tunable Heisenberg antiferromagnet with three-spin chiral term
• Combined X-ray diffraction, electrical resistivity, and $ab$ $initio$ study of (TMTTF)${}_2$PF${}_6$ under pressure: implications to the unified phase diagram