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

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Cited by in corpus (8)

• Fluctuation diagnostics of the electron self-energy: Origin of the pseudogap physics
• Electronic structure of the two-dimensional Heisenberg antiferromagnet VOCl: a multi-orbital Mott insulator
• Dynamical cluster approximation within an augmented plane-wave framework: Spectral properties of SrVO${}_3$
• Density functional study of the electronic and vibrational properties of TiOCl
• Correlation effects in the electronic structure of Mn${}_4$ molecular magnet
• Momentum-resolved single-particle spectral function for TiOCl from a combination of density functional and variational cluster calculations
• The role of magnetic order in VOCl
• Anisotropic two-orbital Hubbard model: single-site versus cluster dynamical mean-field theory