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

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

2007-10-03

arxiv.org/abs/0710.0678v4

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

10.1103/PhysRevLett.100.066406

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.

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