TY - JOUR
T1 - Electronic structures of Nd2CuO4 and its electron-doped cluster systems
AU - Eto, Mikio
AU - Saito, Riichiro
AU - Kamimura, Hiroshi
PY - 1990/7
Y1 - 1990/7
N2 - First principles multi-configuration self-consistent field calculations are performed for the electronic states of NdCuO systems, taking a Cu2O7 cluster as a model. We show that, in the undoped system, electrons localized in Cu dx2-y2 orbitals interact antiferromagnetically with an exchange coupling constant of 0.28 eV and that, in the electron-doped system, a dopant electron is accomodated in the Cu 4s bonding orbital.
AB - First principles multi-configuration self-consistent field calculations are performed for the electronic states of NdCuO systems, taking a Cu2O7 cluster as a model. We show that, in the undoped system, electrons localized in Cu dx2-y2 orbitals interact antiferromagnetically with an exchange coupling constant of 0.28 eV and that, in the electron-doped system, a dopant electron is accomodated in the Cu 4s bonding orbital.
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U2 - 10.1016/0921-5107(90)90124-T
DO - 10.1016/0921-5107(90)90124-T
M3 - Article
AN - SCOPUS:0025422122
SN - 0921-5107
VL - 6
SP - L1-L4
JO - Materials Science and Engineering B: Solid-State Materials for Advanced Technology
JF - Materials Science and Engineering B: Solid-State Materials for Advanced Technology
IS - 4
ER -