TY - JOUR
T1 - Cluster simulation of correlation effect in hole-doped high-temperature superconductor
AU - Eto, Mikio
AU - Saito, Riichiro
AU - Kamimura, Hiroshi
N1 - Funding Information:
The numerical calculations were done with HITAC M-682H and S-820 systems at the Computer Center of the University of Tokyo. We acknowledge Dr. N.Kosugi for the use of the program GSCF3 for Hartree-Fock calculation and Dr. O.Sugino for the use of the program for MCSCF method. This work was partially supported by a Grant-in-Aid from the Ministry of Education, Science and Culture.
PY - 1989/8
Y1 - 1989/8
N2 - Electronic states of LaCuO system are calculated from the first principles, using the MCSCF-CI method and by taking CuO6 and Cu2O11 clusters as a model. For CuO6 it is shown that the electronic states are very sensitive to the distance between the apical oxygen and copper atoms, which becomes shorter with doping divalent ions. For Cu2O11 it is shown in the undoped case that two electrons are localized in copper dx2-y2 orbitals and make anti-ferromagnetic coupling with exchange integral J of 1600 K. When a hole is doped, we show that a doped hole spends 39 % of time at copper sites while 61 % at oxygen sites. This is due to the energy gain arising from direct anti-ferromagnetic exchange between Cu and O unpaired spins which results in ferromagnetic spin-coupling between Cu spins.
AB - Electronic states of LaCuO system are calculated from the first principles, using the MCSCF-CI method and by taking CuO6 and Cu2O11 clusters as a model. For CuO6 it is shown that the electronic states are very sensitive to the distance between the apical oxygen and copper atoms, which becomes shorter with doping divalent ions. For Cu2O11 it is shown in the undoped case that two electrons are localized in copper dx2-y2 orbitals and make anti-ferromagnetic coupling with exchange integral J of 1600 K. When a hole is doped, we show that a doped hole spends 39 % of time at copper sites while 61 % at oxygen sites. This is due to the energy gain arising from direct anti-ferromagnetic exchange between Cu and O unpaired spins which results in ferromagnetic spin-coupling between Cu spins.
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U2 - 10.1016/0038-1098(89)90784-9
DO - 10.1016/0038-1098(89)90784-9
M3 - Article
AN - SCOPUS:0024719973
SN - 0038-1098
VL - 71
SP - 425
EP - 429
JO - Solid State Communications
JF - Solid State Communications
IS - 5
ER -