Theoretical study on the positron annihilation in Rocksalt structured magnesium oxide  

作　　者：刘建党 张杰 张丽娟 郝颖萍 郭卫锋 成斌 叶邦角 

机构地区：[1]Department of Modern Physics,University of Science and Technology of China

出　　处：《Chinese Physics B》2011年第5期413-417,共5页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant No. 10835006)

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 Borofiski-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.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 Borofiski-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.

关 键 词：magnesium oxide positron annihilation momentum distribution 

分 类 号：O481[理学—固体物理]