Cluster Dynamical Mean-field calculations for TiOCl

Abstract

Based on a combination of cluster dynamical mean field theory (DMFT) and density functional calculations, we calculated the angle-integrated spectral density in the layered $s=1/2$ quantum magnet TiOCl. The agreement with recent photoemission and oxygen K-edge X-ray absorption spectroscopy experiments is found to be good. Th e improvement achieved with this calculation with respect to previous single-site DMFT calculations is an indication of the correlated nature and low-dimensionality of TiOCl.

9 pages, 3 figures, improved version as published

References in corpus (5)

• Cellular Dynamical Mean Field Theory for the 1D Extended Hubbard Model
• Incommensurate interactions and non-conventional spin-Peierls transition in TiOBr
• Heat capacity of the quantum magnet TiOCl
• Unusual quasi-one-dimensional electron dispersions in the spin-1/2 quantum magnet TiOCl
• One-dimensional versus two-dimensional correlation effects in the oxyhalides TiOCl and TiOBr

Cited by in corpus (3)

• Electronic structure of the two-dimensional Heisenberg antiferromagnet VOCl: a multi-orbital Mott insulator
• Density functional study of the electronic and vibrational properties of TiOCl
• Momentum-resolved single-particle spectral function for TiOCl from a combination of density functional and variational cluster calculations