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Cluster Dynamical Mean-field calculations for TiOCl

T. Saha-Dasgupta, A. Lichtenstein, M. Hoinkis, S. Glawion, M. Sing, R. Claessen, R. Valenti

cond-mat.str-elarXiv:cond-mat/0612166

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.

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