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

Yu Zhong Zhang, Harald O. Jeschke, Roser Valentí

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)


On the basis of ab initio density-functional-theory 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 unusual 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.

Original languageEnglish
Article number205104
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number20
Publication statusPublished - Nov 6 2008
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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