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
刘建党, 张杰, 张丽娟, 郝颖萍, 郭卫锋, 成斌, 叶邦角
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)
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.
中图分类号: (Positron annihilation)