中国物理B ›› 2012, Vol. 21 ›› Issue (2): 27103-027103.doi: 10.1088/1674-1056/21/2/027103

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陈中钧1,陈太红2   

  • 收稿日期:2011-08-21 修回日期:2011-09-20 出版日期:2012-01-30 发布日期:2012-01-30
  • 通讯作者: 陈中钧,zjchen@uestc.edu.cn E-mail:zjchen@uestc.edu.cn

First-principles calculation of structural and electronic properties of pyrochlore Lu2Sn2O7

Chen Zhong-Jun(陈中钧)a)† and Chen Tai-Hong(陈太红)b)   

  1. a. Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, China;
    b. College of Physical and Electronic Information, China West Normal University, Nanchong 637002, China
  • Received:2011-08-21 Revised:2011-09-20 Online:2012-01-30 Published:2012-01-30
  • Contact: Chen Zhong-Jun,zjchen@uestc.edu.cn E-mail:zjchen@uestc.edu.cn
  • Supported by:
    Project supported by the Scienti c Research Foundation of the Education Bureau of Sichuan Province of China (Grant No. 2010ZC119).

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Abstract: A Density functional theory method within generalized gradient approximation has been performed to obtain the static lattice parameters, oxygen positional parameter, bond length and bond angle and electronic properties of ideal Lu2Sn2O7 pyrochlore. The results are in excellent agreement with available experimental measurements. Density of states (DOS) of this compound was presented and analysed. We also notice the presence of the hybridization between oxygen and Lu metal. The band structure calculations show that the compound has direct band gap of 2.67 eV at the Γ point in the Brillouin zone and this indicates that the material has a semi-conducting feature.

Key words: stannate pyrochlores, density functional theory, pseudopotential approach, structure properties

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

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