Cluster simulation of correlation effect in hole-doped high-temperature superconductor

Mikio Eto, Riichiro Saito, Hiroshi Kamimura

研究成果: Article査読

15 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)425-429
ページ数5
ジャーナルSolid State Communications
71
5
DOI
出版ステータスPublished - 1989 8
外部発表はい

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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