Journal
PHYSICAL REVIEW B
Volume 78, Issue 20, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.205104
Keywords
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Funding
- Deutsche Forschungsgemeinschaft [TRR/SFB 49]
- Frankfurt Center for Scientific Computing
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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.
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