Mv. Eremin et al., THE ENERGY DISPERSION OF THE CHAIN BAND IN YBA2CU3O6+Y AND ITS EFFECTON THE CU(2) NQR FREQUENCY, Zeitschrift fur Naturforschung. A, A journal of physical sciences, 49(1-2), 1994, pp. 379-384
The energy dispersion of the chain band has been determined in the fra
mework of the Hubbard model. The results are in agreement along the GA
MMA-S and GAMMA-Y lines of the Brillouin zone with photoemission data.
The amount of d3z2-r2 states is zero at y=0 and increases to 10% at y
=1. The admixture is due to the hybridization of Cu(1) dy2-z2 states w
ith Cu(2) d3z2-r2 states via apical oxygen. The effect of this admixtu
re on the NQR frequency of Cu(2) is discussed.