TiOCl, an orbital-ordered system?

Abstract

We present first principles density functional calculations and downfolding studies of the electronic and magnetic properties of the layered quantum spin system TiOCl. We discuss explicitely the nature of the exchange pathes and attempt to clarify the concept of orbital ordering in this material. An analysis of the electronic structure of slightly distorted structures according to the phononic modes allowed in this material suggests that this system is subject to large orbital fluctuations driven by the electron-phonon coupling. Based on these results, we propose a microscopic explanation of the behavior of TiOCl near the phase transition to a spin-gapped system.

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Cited by in corpus (25)

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• Zero-field incommensurate spin-Peierls phase with interchain frustration in TiOCl
• Optical study of orbital excitations in transition-metal oxides
• Investigation of the oxohalogenide Cu4Te5O12Cl4 with weakly coupled Cu(II) tetrahedra
• Incommensurate interactions and non-conventional spin-Peierls transition in TiOBr
• Two pressure-induced transitions in TiOCl: Mott insulator to anisotropic metal
• Electronic structure of the two-dimensional Heisenberg antiferromagnet VOCl: a multi-orbital Mott insulator
• Pressure-induced insulator-to-metal transition in low-dimensional TiOCl
• Heat capacity of the quantum magnet TiOCl
• Two-Spinon and Orbital Excitations of the Spin-Peierls System TiOCl
• Unusual quasi-one-dimensional electron dispersions in the spin-1/2 quantum magnet TiOCl
• Spin dynamics in the low-dimensional magnet TiOCl
• Correlation effects on the electronic structure of TiOCl: a NMTO+DMFT study
• Muon-spin relaxation measurements on the dimerized spin-1/2 chains NaTiSi2O6 and TiOCl
• Spin gap formation in the quantum spin systems TiOX, X=Cl and Br
• Ab-initio Phonon Calculations for the layered compound TiOCl
• Proposed low energy model Hamiltonian for spin-gapped system CuTe2O5
• One-dimensional versus two-dimensional correlation effects in the oxyhalides TiOCl and TiOBr
• Photoemission of a doped Mott insulator: spectral weight transfer and qualitative Mott-Hubbard description
• Electronic structure of KTi(SO4)2.H2O - a S=1/2 frustrated chain antiferromagnet
• Ab initio computation of d-d excitation energies in low-dimensional Ti and V oxychlorides
• Density functional study of the electronic and vibrational properties of TiOCl
• Cluster Dynamical Mean-field calculations for TiOCl
• The role of magnetic order in VOCl
• Momentum-resolved single-particle spectral function for TiOCl from a combination of density functional and variational cluster calculations