Theoretical study on the positron annihilation in Rocksalt structured magnesium oxide

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

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.

Keywords: magnesium oxide positron annihilation momentum distribution

Received: 07 November 2010
Revised: 07 January 2011
Accepted manuscript online:

PACS:	78.70.Bj	(Positron annihilation)
	71.60.+z	(Positron states)

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

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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 2011 Chin. Phys. B 20 057802

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Theoretical study on the positron annihilation in Rocksalt structured magnesium oxide

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