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

Aichhorn, M. ; Saha-Dasgupta, T. ; Valenti, R. ; Glawion, S. ; Sing, M. ; Claessen, R. (2009) Momentum-resolved single-particle spectral function for TiOCl from a combination of density functional and variational cluster calculations Physical Review B: Condensed Matter and Materials Physics, 80 (11). 115129_1-115129_9. ISSN 1098-0121

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Official URL: http://prb.aps.org/abstract/PRB/v80/i11/e115129

Related URL: http://dx.doi.org/10.1103/PhysRevB.80.115129

Abstract

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 and variational cluster approach 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 spectroscopy experiments. In particular, we observe that the effect of the interchain couplings is a considerable redistribution of the spectral weight around the Γ 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.

Item Type:Article
Source:Copyright of this article belongs to The American Physical Society.
ID Code:65077
Deposited On:15 Oct 2011 12:00
Last Modified:15 Oct 2011 12:00

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