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

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dc.creatorZhang, Yu-Zhong
dc.creatorJeschke, Harald O.
dc.creatorValenti, Roser
dc.date2008-04-21
dc.date2008-10-14
dc.date.accessioned2026-07-07T10:16:11Z
dc.date.available2026-07-07T10:16:11Z
dc.descriptionOn 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.
dc.descriptionextended version, accepted in PRB
dc.identifierhttps://arxiv.org/abs/0804.3342
dc.identifierhttp://arxiv.org/abs/0804.3342
dc.identifierPhys. Rev. B 78, 205104 (2008)
dc.identifierdoi:10.1103/PhysRevB.78.205104
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/173417
dc.subjectStrongly Correlated Electrons
dc.subjectMaterials Science
dc.titleMicroscopic model for transitions from Mott to spin-Peierls insulator in TiOCl
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