Momentum-resolved single-particle spectral function for TiOCl from a combination of density functional and variational cluster calculations

Details Momentum-resolved single-particle spectral function for TiOCl from a combination of density functional and variational cluster calculations Momentum-resolved single-particle spectral function for TiOCl from a combination of density functional and variational cluster calculations

2008-10-14

arxiv.org/abs/0810.2433v2

Phys. Rev. B 80, 115129 (2009)

Physics

Condensed Matter

Strongly Correlated Electrons

9 pages, 7 figures, version to appear in Phys. Rev. B

Scientific paper

10.1103/PhysRevB.80.115129

We present results for the momentum-resolved single-particle spectral function of the low-dimensional system TiOCl in the insulating state, obtained by a combination of ab initio Density Functional Theory (DFT) and Variational Cluster (VCA) calculations. This approach allows to combine a realistic band structure and a thorough treatment of the strong correlations. We show that it is important to include a realistic two-dimensional band structure of TiOCl into the effective strongly-correlated models in order to explain the spectral weight behavior seen in angle-resolved photoemission (ARPES) experiments. In particular, we observe that the effect of the interchain couplings is a considerable redistribution of the spectral weight around the Gamma point from higher to lower binding energies as compared to a purely one-dimensional model treatment. Hence, our results support a description of TiOCl as a two-dimensional compound with strong anisotropy and also set a benchmark on the spectral features of correlated coupled-chain systems.

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