Calculated Momentum Dependence of Zhang-Rice States in Transition Metal Oxides

TL;DR

This paper combines advanced theoretical methods to calculate the momentum-dependent electronic structures of Mott insulators, revealing detailed behaviors of Zhang-Rice states consistent with experimental observations.

Contribution

It introduces a novel computational approach integrating density functional theory and cluster exact diagonalization to study Zhang-Rice states in transition metal oxides.

Findings

Agreement with ARPES experiments on spectral weight variations

Detailed dispersion relations of Zhang-Rice singlets and multiplets

Insights into the electronic structure of high T_c cuprates

Abstract

Using a combination of local density functional theory and cluster exact diagonalization based dynamical mean field theory, we calculate many body electronic structures of several Mott insulating oxides including undoped high T_{c} materials. The dispersions of the lowest occupied electronic states are associated with the Zhang-Rice singlets in cuprates and with doublets, triplets, quadruplets and quintets in more general cases. Our results agree with angle resolved photoemission experiments including the decrease of the spectral weight of the Zhang--Rice band as it approaches k=0.