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LDA＋U calculation of structural and thermodynamic properties of Ce2O3
  • ISSN号：2095-0462
  • 期刊名称：《物理学前沿：英文版》
  • 时间：0
  • 分类：TQ424.25[化学工程] O623.11[理学—有机化学;理学—化学]
  • 作者机构：[1]College of Physical Science and Technology, Sichuan University, Chengdu 610064, China, [2]Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064, China
  • 相关基金：The authors would like to thank the support by the National Natural Science Foundation of China （Grant Nos. 11204192 and 61176096）. We also acknowledge the support for the eomputational resources by the State Key Laboratory of Poly mer Materials Engineering of China in Sichuan University. Some calculations are performed on the ScGrid of Supercomputing Center, Computer Network Information Center of Chinese Academyof Sciences.
作者： Bo Zhu[1], Yan Cheng[1,2], Zhen-Wei Niu[1], Meng Zhou[1], Min Gong[1,2]
关键词： 热力学性质, Ce2O3, 计算量, LDA, 结构, 密度泛函理论, 体积弹性模量, 体积模量, density functional theory, thermodynamic properties, quasi-harmonic Debye model,Ce2O3
中文摘要：

Corresponding authors. E-mail： ycheng@scu.edu.cn Corresponding authors. E-mail： mgong@scu, edu. cn

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期刊信息
  • 《物理学前沿：英文版》
  • 主管单位:中华人民共和国教育部
  • 主办单位:高等教育出版社
  • 主编：赵光达
  • 地址：北京市朝阳区惠新东街4号富盛大厦15层
  • 邮编：100029
  • 邮箱：
  • 电话：
  • 国际标准刊号：ISSN：2095-0462
  • 国内统一刊号：ISSN：11-5994/O4
  • 邮发代号:80-965
  • 获奖情况:
  • 国内外数据库收录:
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  • 被引量:3