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

@article{Zhang2008MicroscopicMF, title={Microscopic model for transitions from Mott to spin-Peierls insulator in TiOCl}, author={Yu-Zhong Zhang and Harald O. Jeschke and Roser Valent{\'i}}, journal={Physical Review B}, year={2008}, volume={78}, pages={205104} }

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…

## 11 Citations

Relevance of nonadiabatic effects in TiOCl

- Physics
- 2010

We analyze the effect of the phonon dynamics on a recently proposed model for the uniform-incommensurate transition seen in TiOX compounds. The study is based on a recently developed formalism for…

Microscopic theory for the incommensurate transition in TiOCl

- Physics
- 2009

We propose a microscopic mechanism for the incommensurate phase in TiOX compounds. The model includes the antiferromagnetic chains of Ti ions immersed in the phonon bath of the bilayer structure.…

Pressure-driven phase transitions in TiOCl and the family (Ca, Sr, Ba)Fe2As2.

- Chemistry, Materials ScienceJournal of physics. Condensed matter : an Institute of Physics journal
- 2010

It is shown that first principles Car-Parrinello molecular dynamics calculations are a powerful method to describe the microscopic origin of phase transitions in Mott insulators as well as the new iron pnictide superconductors.

Spin-Peierls transition in the S=1/2 compound TiPO4 featuring large intrachain coupling

- Physics
- 2011

We investigated the magnetic and structural properties of the quasi-one dimensional 3$d^1$-quantum chain system TiPO$_4$ ($J \sim$ 965 K) by magnetic susceptibility, heat capacity, ESR, x-ray…

Study of the pressure effects in TiOCl by ab initio calculations

- Materials Science, Physics
- 2010

Abstract Electronic structure calculations on the low-dimensional spin−1/2 compound TiOCl were performed at several pressures in the orthorhombic phase, finding that the structure is…

Variational wave functions for the spin-Peierls transition in the Su-Schrieffer-Heeger model with quantum phonons

- Physics
- 2020

We introduce variational wave functions to evaluate the ground-state properties of spin-phonon coupled systems described by the Su-Schrieffer-Heeger model. Quantum spins and phonons are treated on…

Two-spinon and orbital excitations of the spin-Peierls system TiOCl.

- Medicine, PhysicsPhysical review letters
- 2011

We combine high-resolution resonant inelastic x-ray scattering with cluster calculations utilizing a recently derived effective magnetic scattering operator to analyze the polarization, excitation…

Elastic constants and ultrasonic attenuation in the cone state of the frustrated antiferromagnet Cs2CuCl4

- Physics
- 2011

In an external magnetic field perpendicular to the plane of the layers, the quasi two-dimensional frustrated antiferromagnet Cs_2CuCl_4 exhibits a magnetically ordered "cone state" at low…

Electronic Structure of Oxide Interfaces: A Comparative Analysis of GdTiO3/SrTiO3 and LaAlO3/SrTiO3 Interfaces

- Materials Science, MedicineScientific reports
- 2015

Ab-initio electronic structure calculations for the interface between a Mott insulator GdTiO3 (GTO) and a band insulator SrTiO 3 (STO) are presented and the results are in excellent agreement with experiments, but qualitatively different from LAO/STO.

Determination of effective microscopic models for the frustrated antiferromagnets Cs 2 CuCl 4 and Cs 2 CuBr 4 by density functional methods

- Physics
- 2011

We investigate the electronic and magnetic properties of the frustrated triangular-lattice antiferromagnets Cs${}_{2}$CuCl${}_{4}$ and Cs${}_{2}$CuBr${}_{4}$ in the framework of density functional…

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