【摘要】 利用量子化学的ＳＣＦ－Ｘａ－ＳＷ电子结构计算方法，计算得到了ＲＥ４Ｃｒ２Ｏ９（ ＲＥ＝Ｌａ，Ｐｒ， Ｎｄ，Ｓｍ，Ｇｄ，Ｄｙ，Ｈｏ，Ｅｒ）等体系的电子态密度分布、费米能和能隙宽度等电子结构参数，并结合 ＲＥＣｒＯ３导电陶瓷的导电特征，分析了导电性能和电子结构参数之间的关系．研究表明：随着ＲＥ 原子序数的增加，其费米能附近的态密度依次增大，主要为ｆ电子，非ｆ电子数量逐渐减少，因 此，参与导电的电子应与ｆ电子无关．这是ＲＥＣｒＯ３导电陶瓷电导率随ＲＥ原子序数增大而下降 的主要原因．更多还原

【Abstract】 Some electronic structure properties of the densities of energy states, Fermi Energies and Energy Gaps in the systems of RE4Cr2O9(RE=La,Pr,Nd,Sm,Gd,Dy,Ho,Er) are calculated by means of SCF-Xa-SW methods. Compared with the conductivity properties of RECrO3, the relations between the electronic structure and conductivities are studied. The result shows that,with the increase of the atomic number of RE, their densities of energy states increases (mainly due tof electrons) and the non-f electrons decreases gradually. Therefore the conductivity has no relation with that off electrons of RE. This is the main reason that the con-ductivity decreases with the increase of atomic number of RE.更多还原