Microscopic model for transitions from Mott to spin-Peierls insulator in TiOCl

Details Microscopic model for transitions from Mott to spin-Peierls insulator in TiOCl Microscopic model for transitions from Mott to spin-Peierls insulator in TiOCl

2008-04-21

arxiv.org/abs/0804.3342v2

Phys. Rev. B 78, 205104 (2008)

Physics

Condensed Matter

Strongly Correlated Electrons

extended version, accepted in PRB

Scientific paper

10.1103/PhysRevB.78.205104

On the basis of ab initio density functional theory (DFT) calculations, we derive the underlying microscopic model Hamiltonian for TiOCl, a unique system that shows two consecutive phase transitions from a Mott insulator to a spin-Peierls insulator through a structurally incommensurate phase. We show with our model that the presence of magnetic frustration in TiOCl leads to a competition with the spin-Peierls distortion, which results in the novel incommensurate phase. In addition, our calculations indicate that the spin-Peierls state is triggered by adiabatic phonons, which is essential for understanding the nature of the phase transition.

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