Optical, magnetic, and single-particle excitations in the multiband Hubbard model for cuprate superconductors

Publisher Website
Google Scholar
Abstract
On the basis of exact diagonalizations, a comparative study of two-particle optical and magnetic, as well as single-particle, excitations is presented for a two-dimensional (2D) multiorbital Hubbard model. For reasonable parameter sets appropriate for the cuprate superconductors, the single-particle excitations display strongly correlated states related to the Zhang-Rice Cu-O singlet construction. These states define the gap (to the upper Hubbard band) at half-filling and become partially occupied by doping holes in our 2×2 unit-cell system. The optical results, which are the first quantitative calculations performed for realistic parameters of the three-band Hubbard model, clearly show three allowed optical transitions: (i) itinerant motion of the Cu-O singlets, having (for doping concentrations x≠0) a spectral Drude distribution around ω=0 with spectral weight proportional to x; (ii) unbinding of the O hole from the Cu spin in the singlet. This gives, in particular, a strong absorption peak due to singlet→nonbonding oxygen transitions, again with relative weight ∼x.