Cluster Dynamical Mean-field calculations for TiOCl
arXiv:cond-mat/0612166 · doi:10.1088/1367-2630/9/10/380
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