1A1g to 3B1g Conversion at the Onset of Superconductivity in La2-xSrxCuO4 Due to the Apical Oxygen Effect

Hiroshi Kamimura, Mikio Eto

Research output: Contribution to journalArticlepeer-review

86 Citations (Scopus)


By the first-principles variational calculations we show that, with the increase of Sr concentration, the ground state of CuO6 octahedron in La2-xSrxCuO4 changes from 1A1g to 3B1g near the observed onset concentration of superconductivity while the ground state of the CuO4 cluster in Nd2-xCexCuO4 is always 3B1g in the presence of dopant electrons. Based on this result, two kinds of phase diagrams are predicted for hole- and electron-doped superconductors. These results support the spin polaron mechanism proposed by Kamimura et al.

Original languageEnglish
Pages (from-to)3053-3056
Number of pages4
JournalJournal of the Physical Society of Japan
Issue number9
Publication statusPublished - 1990 Jan 1
Externally publishedYes


  • La2-xSrxCuO4
  • MCSCF method
  • Nd2-xCexCuO4
  • cluster simulation
  • high temperature superconductivity
  • spin polaron

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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