Cluster Dynamical Mean-field calculations for TiOCl

TL;DR

This paper combines cluster dynamical mean-field theory with density functional calculations to accurately model the spectral properties of TiOCl, demonstrating the importance of correlations and low-dimensionality.

Contribution

It introduces a cluster DMFT approach combined with DFT for TiOCl, improving upon previous single-site DMFT results.

Findings

Good agreement with photoemission data

Enhanced accuracy over single-site DMFT

Highlights the correlated and low-dimensional nature of 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.