中国物理B ›› 2010, Vol. 19 ›› Issue (12): 127101-127101.doi: 10.1088/1674-1056/19/12/127101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

First-principles study of disordering tendencies in Gd2B2O7 (B= Ti, Sn, Zr) compounds

陈中钧1, 田东斌2   

  1. (1)Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, China; (2)School of Microelectronic and Solid-state Electronics,University of Electronic Science and Technology of China, Chengdu 610054, China
  • 收稿日期:2010-05-09 修回日期:2010-07-07 出版日期:2010-12-15 发布日期:2010-12-15

First-principles study of disordering tendencies in Gd2B2O7 (B= Ti, Sn, Zr) compounds

Chen Zhong-Jun(陈中钧)a)†, and Tian Dong-Bin(田东斌)b)   

  1. a Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, China; b School of Microelectronic and Solid-state Electronics,University of Electronic Science and Technology of China, Chengdu 610054, China
  • Received:2010-05-09 Revised:2010-07-07 Online:2010-12-15 Published:2010-12-15

PDF (PC)

1135

赞

摘要： This paper performs the density functional theory calculations to obtain some factors influencing the response of pyrochlores Gd2B2O7 (B= Ti, Sn, Zr) to ion irradiation-induced amorphization. The 48f oxygen position parameter x, cohesive energy, bond type and defect-formation energy are discussed. The results show that parameter x can be used to indicate the disordering tendencies within a given pyrochlore family. Bond type, cohesive energy and defect-formation energies can be used to explain some experimental observations, but they are not determined exclusively by radiation ``resistance'' for a different pyrochlore family.

Abstract: This paper performs the density functional theory calculations to obtain some factors influencing the response of pyrochlores Gd2B2O7 (B= Ti, Sn, Zr) to ion irradiation-induced amorphization. The 48f oxygen position parameter x, cohesive energy, bond type and defect-formation energy are discussed. The results show that parameter x can be used to indicate the disordering tendencies within a given pyrochlore family. Bond type, cohesive energy and defect-formation energies can be used to explain some experimental observations, but they are not determined exclusively by radiation ''resistance'' for a different pyrochlore family.

Key words: pyrochlores, density functional theory, disordering tendency, electronic properties

中图分类号:  (Point defects and defect clusters)

  • 61.72.J-
61.80.Jh (Ion radiation effects) 61.82.Ms (Insulators) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Nc (Total energy and cohesive energy calculations) 71.20.Ps (Other inorganic compounds)