A. Tanaka et T. Jo, SPECTRAL FUNCTIONS OF ELECTRON-DOPED CU-OXIDE CLUSTER MODEL INCLUDINGFULL MULTIPLET, Physica. B, Condensed matter, 237, 1997, pp. 385-387
The effect of electron doping on the 3d photoemission (PES), 3d invers
e photoemission (IPES) and Cu 2p PES are investigated for Cu-oxide fin
ite clusters including the intraatomic full multipole electrostatic in
teractions by means of the recursion and Lanczos methods. For 3d PES a
nd 3d IPES, upon doping, the chemical potential shifts to the lower ed
ge of the conduction band and two new structures corresponding to 'd(1
0) --> d(9)' appear inside the insulating gap; one located in the vici
nity of the conduction band edge arising mainly from d(x2-y2) and the
other located near the valence band edge arising mainly from those oth
er than d(x2-y2) symmetry. The strong intersite charge transfer effect
leads to drastic spectral weight transfer to these newly created stat
es inside the gap. For the Cu 2p PES spectra, a remarkable spectral we
ight transfer to the newly formed 'cd(10)' peak upon doping is also as
cribed to intersite charge transfer effect.