本文基于 EHMO 计算讨论了帽氯原子(O_(IV))的位移对 YBa_2Cu_3 O_(i-y)(y0.19)正交相电子能带结构、Fermi 面及 Fermi 面电子态密度的影响,结果表明 O_(IV)原子的位移改善了 YBa_2 Cu_3 O_(i-x)体系的电子能带结构,导致了体系中铜原子价态的混合和 Fermi 面电子态富度的增大,我们的工作证明 O_(IV)原子在其平衡位置附近的振动对 YBa_2 Cu_3 O_(i-y)超导体的高T_c 有重要贡献 Based on the EHMO calculations, the effects of the displacement of the capped chlorine atom (O_ (IV)) on the energy band structures of the YBa_2Cu_3O_ (iy) (y0.19) quadrature phase electron, the Fermi surface and the Fermi surface electronic state density were discussed. (IV) atom shifts the electronic band structure of the YBa_2 Cu_3O_ (ix) system, leading to the mixing of the copper atom valence and the increase of the Fermi surface electron state in the system. Our work proves that the O_ (IV) The vibration of the atom near its equilibrium position has an important contribution to the high T_c of YBa_2 Cu_3O_ (iy) superconductors