高等学校化学学报

高等学校化学学报 ›› 1998, Vol. 19 ›› Issue (3): 429.

• 论文 • 上一篇    下一篇

LaX(X=N,P,As,Sb)晶体的能带结构和化学键性质研究

孟庆波1, 武志坚1, 张思远2   

  1. 1. 中国科学院长春应用化学研究所稀土无机材料实验室, 长春, 130022;
    2. 中国科学院长春应用化学研究所稀土化学和物理开放实验室, 长春, 130022
  • 收稿日期:1996-12-06 出版日期:1998-03-24 发布日期:1998-03-24
  • 通讯作者: 张思远
  • 作者简介:孟庆波,男,32岁,博士,助理研究员.
  • 基金资助:

    中国科学院择优支持留学回国人员工作基金资助课题.

Studies on the Energy Band Structures and Chemical Bond Properties of LaX(X=N,P,As,Sb)Crystals

MENG Qing-Bo1, WU Zhi-Jian1, ZHANG Si-Yuan2   

  1. 1. Laboratory of Rare Earth Inorganic Materials and Laboratory of Rare Earth Chemistry and Physics, Changchun, 130022;
    2. Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022
  • Received:1996-12-06 Online:1998-03-24 Published:1998-03-24

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摘要： 用LMTO-ASA能带程序计算了LaX(X=N,P,As,Sb)晶体的能带结构,得到的晶体能隙分别为LaN2.30eV,LaP2.05eV,LaAs1.66eV,LaSb1.34eV,与实验结果基本相符.利用价电子总数在阴阳离子上的分配数之比,给出计算晶体化学键性质的经验关系式,根据该式计算晶体化学键的共价性与文献结果非常吻合,说明了该关系式的合理性.

关键词: 能带结构, 化学键性质, 氮化镧系列晶体

Abstract: The energy band structures of LaX(X=N, P, As, Sb) crystals have been studied by using LMTO-ASA method. The calculated energy gaps of these crystals are 2.30 eV for LaN, 2.05 eV for LaP, 16.6 eV for LaAs and 1.34 eV for LaSb. The results are in good agreement with experimental data. At the same time, using these calculated results of energy band structures of these crystals, the chemical bond properties have been analyzed and calculated. The covalency values of these crystals are 26.15% for LaN, 32.54% for LaP, 33.30% for LaAs and 36.49% for LaSb, which agree satisfactorily with the calculated ones by using PV(Phillips-Vechten) theory.

Key words: Energy band structures, Chemical bond properties, Series of lanthanum nitrides compounds crystals

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