Acta Phys. -Chim. Sin. ›› 1991, Vol. 7 ›› Issue (04): 396-399.doi: 10.3866/PKU.WHXB19910404

• Communication • Previous Articles     Next Articles

Effect of Structural Mudulation on Electronic Structure of Bi2Sr2CuO6

Chen Xue-An; Fu Heng; Tang You-Qi; Zhu Min-Hui; Xu Jiang   

  1. Institute of Chemistry, Institute of Electronics, Academia Sinica, Beijing 100080
  • Received:1991-03-28 Revised:1991-04-23 Published:1991-08-15
  • Contact: Chen Xue-An

Abstract: Tight-binding band calculations of the Extended Huckel type were performed on the modulated Bi_2Sr_2CuO_6 sublattice in contrast with those for the average structure. It is shown that the structural modulation weakens Bi-O autibonding interactions, leading to a splitting of Bi 6P states and a shift of Bi 6p-block bands toward lower energy region. Such a shift favors the formation of the electron pocket of the Bi 6p-block bands thereby strengthening the oxidation of the CuO2 sheets.

Key words: Bi2Sr2CuO6, Electronic structure, Tight-binding band calculations