›› 2010, Vol. 23 ›› Issue (7): 44-48.

• 论文 • 上一篇    下一篇



  1. (1西安电子科技大学 技术物理学院,陕西 西安710071;2西北工业大学 材料学院,陕西 西安710072)
  • 出版日期:2010-07-15 发布日期:2010-09-09
  • 通讯作者: 王文闯(1983-),男,硕士研究生。研究方向:Y2O3透明陶瓷制备及其介电性质的第一性原理计算。
  • 作者简介:王文闯(1983-),男,硕士研究生。研究方向:Y2O3透明陶瓷制备及其介电性质的第一性原理计算。
  • 基金资助:


Dielectric and Vibrational Properties of Y2O3 from First Principles

Wang Wenchuang1,Zhang Xian1,Zeng Qingfeng2,Li Hui2   

  1. (1School of Technical Physics,Xidian University,Xian 710071,China;2School of Materials Science and Engineering,Northwestern Polytechnical University,Xian 710072,China)
  • Online:2010-07-15 Published:2010-09-09



关键词: Y2O3, 第一性原理, LDA, GGA, 介电常数


The structural,vibrational and dielectric properties of Y2O3 are calculated with both the localdensity approximation (LDA) and the generalized gradient approximation (GGA).Results of electronic dielectric tensors,static dielectric tensors,Born effective charges and phonon frequencies at the Brillouin zone center are reported in the framework of density functional perturbation theory.Group theory is adopted to identify these phonon modes at the center of Brillouin zone.Comparisons are made between values from LDA and GGA,indicating that for the calculations of different properties,LDA and GGA have their own advantages.

Key words: Y2O3;first principles;LDA;GGA;dielectric properties


  • TN213