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

Abstract

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.

extended version, accepted in PRB

References in corpus (16)

• Numerical Evidence for Multiplicative Logarithmic Corrections from Marginal Operators
• Magnetic light scattering in low-dimensional quantum spin systems
• S=1/2 chains and spin-Peierls transition in TiOCl
• Spin-Peierls transition in TiOCl
• Phase diagram of a Heisenberg spin-Peierls model with quantum phonons
• Nonadiabatic Approach to Spin-Peierls Transitions via Flow Equations
• Zero-field incommensurate spin-Peierls phase with interchain frustration in TiOCl
• Dynamics of the Peierls-active phonon modes in CuGeO_3
• Two pressure-induced transitions in TiOCl: Mott insulator to anisotropic metal
• Pressure-induced insulator-to-metal transition in low-dimensional TiOCl
• X-ray Scattering Study of the spin-Peierls transition and soft phonon behavior in TiOCl
• Unusual quasi-one-dimensional electron dispersions in the spin-1/2 quantum magnet TiOCl
• Spin gap formation in the quantum spin systems TiOX, X=Cl and Br
• Mott-Hubbard gap closure and structural phase transition in the oxyhalides TiOBr and TiOCl under pressure
• Ab-initio Phonon Calculations for the layered compound TiOCl
• Density functional study of the electronic and vibrational properties of TiOCl

Cited by in corpus (17)

• First-principles determination of Heisenberg Hamiltonian parameters for the spin-1/2 kagome antiferromagnet ZnCu3(OH)6Cl2
• Electronic structure of the two-dimensional Heisenberg antiferromagnet VOCl: a multi-orbital Mott insulator
• Determination of effective microscopic models for the frustrated antiferromagnets Cs${}_2$CuCl${}_4$ and Cs${}_2$CuBr${}_4$ by density functional methods
• Two-Spinon and Orbital Excitations of the Spin-Peierls System TiOCl
• Spin-Peierls transition in TiPO${}_4$
• Elastic constants and ultrasonic attenuation in the cone state of the frustrated antiferromagnet Cs_2CuCl_4
• Electronic Structure of Oxide Interfaces: A Comparative Analysis of GdTiO${}_3$/SrTiO${}_3$ and LaAlO${}_3$/SrTiO${}_3$ Interfaces
• Effects of spin-phonon coupling in frustrated Heisenberg models
• Variational wave functions for the spin-Peierls transition in the Su-Schrieffer-Heeger model with quantum phonons
• Can the Mott Insulator TiOCl be Metallized by Doping? A First-Principles Study
• Momentum-resolved single-particle spectral function for TiOCl from a combination of density functional and variational cluster calculations
• Microscopic theory for the incommensurate transition in TiOCl
• Two pressure-induced structural phase transitions in TiOCl
• Pressure-driven phase transitions in correlated systems
• Relevance of nonadiabatic effects in TiOCl
• Tuning magnetic interactions with nonequilibrium optical phonon populations: a theoretical study
• Study of the pressure effects in TiOCl by ab initio calculations