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化学学报
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化学学报 ›› 2003, Vol. 61 ›› Issue (9): 1500-1502. 上一篇    下一篇

研究论文

KTa_(0.5)Nb_(0.5)O_3电子结构的第一性原理研究

王渊旭;赵明磊;王春雷   

  1. 山东大学物理学院
  • 发布日期:2003-09-15

First Principles Study on Electronic Structure of KTa_(0.5)Nb_(0.5) O_3

Wang Yuanxu;Zhao Minglei;Wang Chunlei   

  1. Department of Physics, Shandong University
  • Published:2003-09-15

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用全电势线性缀加平面波法（FLAPW）计算了KTa_(0.5)Nb_(0.5)O_3铁电相和 顺电相的态密度、能带结构。通过对两相态密度的对比分析我们发现在铁电相，钽 原子的d电子和氧原子的2p电子以及铌原子d电子与氧原子的2p电子之间存在强烈的 轨道杂化，对能带的分析也得出同样的结论。这种轨道杂化对KTa_(0.5)Nb_(0.5) O_3铁电性的稳定有着重要的意义。钽原子在四方铁电体KTa_(1-x)Nb_xO_3中的作 用与在纯钽酸钾中的作用有明显的差别。

关键词: 电子结构, 铁电材料, 氧化钽, 氧化铌, 氧化钾, 能带结构

The full potential linearized augmented plane wave metliod within the generalized gradient: approximation was used to calculate electronic structure of ferroelectric and paraelectric KTa_(0.5)Nb_(0. 5)O_3. We calculated the density of states and band structure. From the density of states analysis, it is shown that the hybridization between B(Ta, Nb) d and O p is veiy important to the ferroelectric stability of KTa_(0.5)Nb_(0.5)O_3. This is consistent with the analysis of band structure.

Key words: ELECTRONIC STRUCTURE, FERROELECTRIC MATERIALS, TANTALUM OXIDE, NIOBIUM OXIDE, POTASSIUM OXIDE, BAND STRUCTURES

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