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Physica B Condensed Matter

A new approach to the calculation of spectra for strongly correlated systems

Theo A. Costi, Alex C. Hewson

Published Apr 1, 1990• 31 citations
Publisher
DOI
10.1016/0921-4526(90)90161-m

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We present a theoretical description of the one-particle excitation spectra in strongly correlated systems with nonlocal interactions. Using exact diagonalization techniques, photoemission and inverse photoemission spectra of an extended Hubbard model with an intersite Coulomb interaction are calculated. The single-particle and many-body aspects are treated on an equal footing. The hopping and interaction parameters are adjusted to simulate various Hubbard and charge-transfer systems. In contrast to normal expectations, the intersite interaction is found to suppress the spectral features driven by the on-site interaction, leading to a narrowing in the overall spectral distribution. It also produces qualitatively new behavior in the spin polarization of the spectra and in the doping dependence of the low-energy spectral weight. The degree of sensitivity of the spectra to the single-particle and interaction parameters is systematically investigated. General implications of the calculated results for strongly correlated systems are discussed.
Abstract Direct diagonalization of a small cluster embedded within a larger system gives some information about the larger system but only over the largest energy scale. Such cluster calculations may help to identify peaks in XPS and other spectra in this energy range, but are of little direct use in giving information about the lower energy excitations and thermodynamic properties. For these lower energy excitations larger range correlations have to be taken into account. Whatever the computing resources, there is a rather sharp cut-off on the size of the cluster that can be diagonalized numerically. There are various possibilities for extending these to obtain results on smaller energy scales and larger clusters.