原子簇La8-xBaxCuO6的原子磁矩和自旋极化的电子结构研究

利用MS-Xα方法研究了化合物La_2-yBa_yCuO₄的原子磁矩和自旋极化的电子结构.理论计算得到母相氧化物La₂CuO₄的Cu原子磁矩为0.37μ_B，与实验值0.48±0.15μ_B基本一致. 研究结果显示, 由于Ba原子对部分La的替代，使构成化合物的基本原子簇La_8-xBa_xCuO₆的 关键词： 电子结构 自旋极化 磁矩 态密度 超导电性

Study on the spin-polarized electronicstructures and atomic magnetic moments ofcluster La8-xBaxCuO6

The Xα method is applied to study the spin-polarized electronic structures and atomic magnetic moments of clusters La_8-xBa_xCuO₆ in the compound La_2-yBa_yCuO₄.This paper shows that Cu magnetic moment in La₂CuO₄ is 0.37μ_B, which is in better agreement with the experimental value(0.48±0.15μ_B). Ba substitution lowers the structure symmetry, removes molecular orbital degeneracy, and hence strengthens orbital hybridization and weakens quasi-two-dimensional feature, which enhance the coupling between Cu-O layer and the neighbormg layers and influence the charge transfer. These changes strongly affect the properties of carriers. Holes are introduced due to Ba substitution and they mainly enter into O sites, a few d-electronic holes enter into Cu sites, which causes important effects on the density of states, atomic magnetic moment and valence states of Cu and O in Cu-O layers. The results confirm that the holes are not always beneficial to the superconductivity. At the beginning the holes are beneficial to the superconductivity; they can decrease the superconductivity when more holes are introduced. This paper can explain that the transition temperature of high-temperature superconductive oxides changes with the variation of the doping level.