Ab initio MO Studies on the Correlation and Spin Correlation Effects for Copper-Oxygen and Copper-Halogen Bonds in High-T_c Copper Oxide Superconductors

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概要

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• The correlation and spin correlation effects for Cu^<+2>XCu^<+2>(X=F^<-1>, Cl^<-1> and O^<-2>) were investigated by the ab initio molecular orbital (MO) method. It is found that these effects are particularly strong for Cu^<+2>F^<-1>Cu^<+2>, while they are rather weak for Cu^<+2>O^<-2>Cu^<+2>. Implications of the ab initio MO results are discussed in relation to the high-T_c superconductivity for La-Ba-Cu-O and R-Ba-Cu-O (R=Y, etc.). The working hypotheses derived are applied to the molecular design of organic superconductors.

• 社団法人応用物理学会の論文
• 1987-12-20

著者

• Nasu Keiichiro

  Institute For Molecular Science

• YAMAGUCHI Kizashi

  Faculty of Engineering Science, Osaka University

• FUENO Takayuki

  Faculty of Engineering Science, Osaka University

• Fueno T

  Faculty Of Engineering Science Osaka University

• Fueno Takayuki

  Faculty Of Engineering Science Osaka University

• Nasu K

  Institute Of Materials Structure Science Kek : Department Of Materials Structure Science The Graduat

• 山口 浩一

  電気通信大学電気通信学部電子工学科

• Nakasuji K

  Department Of Regulatory Bioorganic Chemistry The Institute Of Scientific And Industrial Research (i

• Takahara Yuuichirou

  Department Of Electronics Yamanashi University:(present Address)toshiba Lighting And Technology Co.

• TAKAHARA Yoichi

  Faculty of Engineering Science, Osaka Univarsity

• Nakasuji Kazuhiro

  Department Of Regulatory Bioorganic Chemistry The Institute Of Scientific And Industrial Research (i

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