Electronic structures of Nd2CuO4 and its electron-doped cluster systems

Mikio Eto, Riichiro Saito, Hiroshi Kamimura

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish
Pages (from-to)L1-L4
JournalMaterials Science and Engineering B
Issue number4
Publication statusPublished - 1990 Jul
Externally publishedYes

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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