物理化学学报 >> 1990, Vol. 6 >> Issue (04): 385-388.doi: 10.3866/PKU.WHXB19900401

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Bi2Sr2CuO6的电子结构和铜氧对间电荷涨落

陈学安; 陈雅芳; 傅亨; 唐有祺; 朱敏慧; 施雁阳   

  1. 中国科学院化学所；电子所
  • 收稿日期:1990-01-24 修回日期:1990-03-20 发布日期:1990-08-15
  • 通讯作者: 陈学安

Electronic Structure and Charge Fluctuation in Bi2Sr2CuO6

Chen Xue-An; Chen Ya-Fang; Fu Heng; Tang You-Qi; Zhu Min-Hui; Shi Yan-Yang   

  1. Institute of Chemistry, Institute of Electronics, Academia Sinica, Beijing
  • Received:1990-01-24 Revised:1990-03-20 Published:1990-08-15
  • Contact: Chen Xue-An

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Abstract: Tight-binding band calculations were performed on Cu_2Bi_2O_8~(6-) and Cu_4O_(12)~(16-) complexes modelling the Bi_2Sr_2CuO_6 sublattice and CuO_2 sheet respectively. We investigate the effect of the oxidation and the planar-oxygen breathing-mode vibration on the d_(x~2-y~2) valence bands and Mulliken charge of Cu and O. The results show that the breathing mode causes the splitting of d_(x~2-y~2) bands at E_f and charge fluctuation between Cu-O complexes, the oxidation strengthenes the charge fluctuation, thereby favoring the formation of pairing.