...
首页> 外文期刊>Physical review >Density functional theory study of La_2Ce_2O_7: Disordered fluorite versus pyrochlore structure
【24h】

Density functional theory study of La_2Ce_2O_7: Disordered fluorite versus pyrochlore structure

机译:La_2Ce_2O_7的密度泛函理论研究:无序萤石与烧绿石结构

获取原文
获取原文并翻译 | 示例
           

摘要

The crystal structure of lanthanum cerium oxide (La_2Ce_2O_7) is investigated using ab initio density functional theory calculations. The relative stability of fluorite- and pyrochlorelike structures is studied through comparison of their formation energies. These formation energies show the pyrochlore structure to be favored over the fluorite structure, apparently contradicting the conclusions based on experimental neutron and x-ray diffraction (XRD). By calculating and comparing XRD spectra for a set of differently ordered and random structures, we show that the pyrochlore structure is consistent with diffraction experiments. For these reasons, we suggest the pyrochlore structure as the ground-state crystal structure
机译:利用从头算密度泛函理论计算方法研究了镧铈铈(La_2Ce_2O_7)的晶体结构。通过比较萤石和烧绿石结构的形成能,研究了它们的相对稳定性。这些形成能表明,烧绿石结构比萤石结构更受青睐,显然与基于实验中子和X射线衍射(XRD)的结论相矛盾。通过计算和比较一组不同顺序和随机结构的XRD光谱,我们表明烧绿石的结构与衍射实验一致。由于这些原因,我们建议将烧绿石结构作为基态晶体结构

著录项

  • 来源
    《Physical review》 |2011年第5期|p.054110.1-054110.9|共9页
  • 作者单位

    Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 S3, 9000 Gent, Belgium;

    Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 S3, 9000 Gent, Belgium;

    Center for Molecular Modeling, Ghent University, Technologiepark 903, 9053 Zwijnaarde, Belgium;

    Center for Molecular Modeling, Ghent University, Technologiepark 903, 9053 Zwijnaarde, Belgium;

    Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 S3, 9000 Gent, Belgium;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    structure of specific crystalline solids; crystalline state;

    机译:特定结晶固体的结构;晶态;

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号