Calculated momentum dependence of Zhang-Rice states in transition metal oxides.
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.
Yin
Quan
Q
Department of Physics, University of California, Davis, California 95616, USA.
Gordienko
Alexey
A
Wan
Xiangang
X
Savrasov
Sergey Y
SY