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| RECrO3电子结构与导电性能的关系 | |
| 引用本文： | 青佳,陈宁,马丽,李阳,刘森英. RECrO3电子结构与导电性能的关系[J]. 北京科技大学学报, 2001, 23(5): 429-431 |
| 作者姓名： | 青佳 陈宁 马丽 李阳 刘森英 |
| 作者单位： | 1. 北京科技大学物理化学系 2. 北京科技大学材料科学与工程学院 3. 钢铁研究总院 |
| 摘 要： | 利用量子化学的SCF－Xα-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。 |
| 关 键 词： | 导电陶瓷 电子结构 导电性能 RECrO3 |
| 修稿时间： | 2000-12-09 |
Electronic Structures and Conductivities in RECrO3 Systems |
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| QING Jia,CHEN Ning,MA Li,LI Yang,LIU Shenying ). Electronic Structures and Conductivities in RECrO3 Systems[J]. Journal of University of Science and Technology Beijing, 2001, 23(5): 429-431 | |
| Authors: | QING Jia CHEN Ning MA Li LI Yang LIU Shenying ) |
| Affiliation: | QING Jia,CHEN Ning,MA Li,LI Yang,LIU Shenying 1 ) Department of Physical Chemistry,UST Beijing,Beijing 100083 2) School of Material Science and Technology,UST Beijing,Beijing 100083 3) Beijing General Institute of Iron and Steel,Beijing,1000 |
| 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. |
| Keywords: | rare earth conductive ceramics electronic structure |
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