Theoretical study on the positron annihilation in Rocksalt structured magnesium oxide

doi:10.1088/1674-1056/20/5/057802

中国物理B ›› 2011, Vol. 20 ›› Issue (5): 57802-057802.doi: 10.1088/1674-1056/20/5/057802

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

Theoretical study on the positron annihilation in Rocksalt structured magnesium oxide

刘建党, 张杰, 张丽娟, 郝颖萍, 郭卫锋, 成斌, 叶邦角

Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China

收稿日期:2010-11-07 修回日期:2011-01-07 出版日期:2011-05-15 发布日期:2011-05-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 10835006).

Theoretical study on the positron annihilation in Rocksalt structured magnesium oxide

Liu Jian-Dang(刘建党)^†, Zhang Jie(张杰), Zhang Li-Juan(张丽娟), Hao Ying-Ping(郝颖萍), Guo Wei-Feng(郭卫锋), Cheng Bin(成斌), and Ye Bang-Jiao(叶邦角)

Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China

Received:2010-11-07 Revised:2011-01-07 Online:2011-05-15 Published:2011-05-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 10835006).

摘要/Abstract

摘要： Based on the atomic superposition approximation (ATSUP) and first-principles pseudopotential plane-wave methods, the bulk and Mg mono-vacancy positron lifetime of magnesium oxide were calculated using Arponen–Pajamme and Boro'nski–Nieminen positron-annihilation-rate interpolation formula respectively. The calculated values are in good agreement with experimental values and the first-principles method gives more convincing results. The positron annihilation density spectra analysis reveals that positrons mainly annihilate with valence electrons of oxygen atoms when the magnesium-vacancy appears within magnesium oxide.

Abstract: Based on the atomic superposition approximation (ATSUP) and first-principles pseudopotential plane-wave methods, the bulk and Mg mono-vacancy positron lifetime of magnesium oxide were calculated using Arponen–Pajamme and Boro'nski–Nieminen positron-annihilation-rate interpolation formula respectively. The calculated values are in good agreement with experimental values and the first-principles method gives more convincing results. The positron annihilation density spectra analysis reveals that positrons mainly annihilate with valence electrons of oxygen atoms when the magnesium-vacancy appears within magnesium oxide.

Key words: magnesium oxide, positron annihilation, momentum distribution

中图分类号: (Positron annihilation)

78.70.Bj

71.60.+z (Positron states)

刘建党, 张杰, 张丽娟, 郝颖萍, 郭卫锋, 成斌, 叶邦角. Theoretical study on the positron annihilation in Rocksalt structured magnesium oxide[J]. 中国物理B, 2011, 20(5): 57802-057802.

Liu Jian-Dang(刘建党), Zhang Jie(张杰), Zhang Li-Juan(张丽娟), Hao Ying-Ping(郝颖萍), Guo Wei-Feng(郭卫锋), Cheng Bin(成斌), and Ye Bang-Jiao(叶邦角). Theoretical study on the positron annihilation in Rocksalt structured magnesium oxide[J]. Chin. Phys. B, 2011, 20(5): 57802-057802.

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Theoretical study on the positron annihilation in Rocksalt structured magnesium oxide

Theoretical study on the positron annihilation in Rocksalt structured magnesium oxide

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