高等学校化学学报

高等学校化学学报 ›› 2004, Vol. 25 ›› Issue (8): 1521.

• 研究论文 • 上一篇    下一篇

InSb的Li替位形成能的从头计算

刘慧英1, 侯柱锋2, 朱梓忠2, 黄美纯2, 杨勇3   

  1. 1. 集美大学计算科学与应用物理系, 厦门361021;
    2. 厦门大学物理系, 厦门361005;
    3. 厦门大学固体表面物理化学国家重点实验室, 厦门361005
  • 收稿日期:2003-08-05 出版日期:2004-08-24 发布日期:2004-08-24
  • 基金资助:

    国家自然科学基金(批准号:10374076,10274064和29925310);福建省教育厅科学基金(批准号:ZA02242)资助

Ab initio Calculation of the Formation Energies of Lithium Substitutions in InSb

LIU Hui-Ying1, HOU Zhu-Feng2, ZHU Zi-Zhong2, HUANG Mei-Chun2, YANG Yong3   

  1. 1. Department of Computational Science and Applied Physics, Jimei University, Xiamen 361021, China;
    2. Department of Physics, Xiamen University, Xiamen 361005, China;
    3. State Key Lab for Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, China
  • Received:2003-08-05 Online:2004-08-24 Published:2004-08-24

PDF (PC)

被引次数

8

摘要： 采用基于平面波展开的第一原理赝势法计算了锑化铟在锂替位到铟位置时的各种情况下的形成能与电子结构,讨论了锂替位的体积变化,电荷分布、能带结构及电子态密度等性质.结果表明,对于闪锌矿结构的InSb,锂的各种替位形成能大致在每个锂原子-2.2eV左右.该结果表明,不可能在嵌入初期Li插入到间隙位置之前发生替位反应,与实验结果一致.

关键词: InSb, Li替位形成能, 从头计算

Abstract: An ab initio calculation method with plane-wave basis and norm-conserving pseudopotentials was employed to investigate the electronic structures and formation energies of lithium substitutions in InSb in several cases. The changes of volumes, charge densities,band structures and electronic density of states for the lithium substitutions in InSb were discussed. The results show that the formation energies of lithium substitutions in zinc-blende InSb were all around -2.2 eV per Li atom,this results also indicate that the substitution of Li can not occur at the early stage of insertion when Li is not yet intercalated into the clearance space of InSb,which are in consistent with those of experiments.

Key words: InSb, Formation energy of Li substitution, Ab initio calculation

中图分类号: 

TrendMD: