完美晶体中正电子体寿命计算的几种方法的分析与比较

黄世娟; 张文帅; 刘建党; 张杰; 李骏; 叶邦角

doi:10.7498/aps.63.217804

摘要

以正电子寿命为探测对象的正电子湮没寿命谱技术在研究半导体等材料的微缺陷方面得到了广泛的应用,它对晶体的结构类型、缺陷种类以及温度等十分敏感,因此,理论上正电子寿命的快速精确计算与实验数据的结合分析显得尤为重要. 采用中性原子叠加模型、赝势方法和全势方法处理正电子局域势能,有限差分方法自洽求解正电子波函数,局域密度近似和广义梯度近似处理正电子电子关联势和增强因子,以体心立方结构的-Fe、面心立方结构的Al和复式面心立方结构的Si三种单晶固体为例,分别计算了它们的正电子体寿命,计算值与相应的实验结果和其他计算结果均符合较好. 同时细致分析了这几种方法在电子密度网格点精度、正电子电子关联势和增强因子等方面对正电子体寿命计算的影响,探讨了这几种方法在计算正电子体寿命方面各自的优缺点.

关键词:

Abstract

Positron annihilation lifetime spectroscopy, which takes positron lifetime as a detected object, has been widely applied to the study on micro-defects of semiconductors and other materials, and is very sensitive to the type of crystal structure, defect types, and temperature, and so on. Therefore, the analysis of fast and accurate calculation of positron lifetime theoretically combined with the experimental data is particularly necessary. In this paper, the superposed neutral atom model, the pseudo-potential model, and the full-potential model are used to deal with the positron local potential. While the positron wave function is solved self-consistently by the finite difference method, the positron-electron correlation potential and its enhancement factor are handled within the frame work of the local density approximation and the generalized gradient approximation. We have respectively calculated the positron bulk lifetime of three kinds of single crystal solid: the alpha iron of a body-centered cubic structure, the aluminum of a face-centered cubic structure, and the silicon of a double face-centered cubic structure. Calculation results agree well with the published experimental data. At the same time, the impact on positron bulk lifetime due to electron density grid point accuracy, positron-electron correlation potential and enhancement factor is analyzed carefully. Finally, we discuss the advantages and disadvantages of the three methods for calculating the positron bulk lifetime. In summary, an effective and reasonable calculation for the positron bulk lifetime should take into account the electron density, positron-electron correlation potential, and enhancement factor, etc. especially the enhancement factor.

Keywords:

positron bulk lifetime /
perfect crystals /
positron-electron correlation potential /
enhancement factor

作者及机构信息

1.
中国科学技术大学, 核探测器与核电子学国家重点实验室, 合肥 230026;

2.
中国科学技术大学近代物理系, 合肥 230026;

3.
中科院等离子体物理所, 合肥 230026

基金项目: 国家自然科学基金(批准号:11175171,11105139)资助的课题.

Authors and contacts

1.
State Key Laboratory of Particle Detection and Electronics(IHEP &USTC), University of Science and Technology of China, Hefei 230026, China;

2.
Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China;

3.
Institute of Plasma Physics, University of Science and Technology of China, Hefei 230026, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11175171, 11105139).

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施引文献

[1]	Zhang L J, Wang L H, Liu J D, Li Q, Cheng B, Zhang J, An Ran, Zhao M L, Ye B J 2012 Acta Phys. Sin. 61 237805 (in Chinese) [张丽娟, 王力海, 刘建党, 李强, 成斌, 张杰, 安然, 赵明磊, 叶邦角 2012 61 237805]
[2]	Zhang Y H, Li Y L, Gu Y, Chao Y S 2012 Acta Phys. Sin. 61 167502 (in Chinese) [张艳辉, 李彦龙, 谷月, 晁月盛 2012 61 167502]
[3]
[4]
[5]	Zhang M L, Yang R X, Li Z X, Cao X Z, Wang B Y, Wang X H 2013 Acta Phys. Sin. 62 117103 (in Chinese) [张明兰, 杨瑞霞, 李卓昕, 曹兴忠, 王宝义, 王晓晖 2013 62 117103]
[6]
[7]	Liu J D, Cheng B, Zhang J, Zhang L J, Weng H M, Ye B J 2011 Chin. Phys. B 20 108105
[8]	Gong J, Gong Z L, Yan X L, Gao S, Zhang Z L, Wang B 2012 Chin. Phys. B 21 107803
[9]
[10]
[11]	Yu W Z 2003 Positron Physics and its Application (Beijing: Science Press) p2 (in Chinese) [郁伟中 2003 正电子物理及其应用(北京: 科学出版社) 第2页]
[12]	Xiao C, Qin X M, Zhang J, An R, Xu J, Li K, Cao B X, Yang J L, Ye B J, Xie Y 2012 J. Am. Chem. Soc. 134 18460
[13]
[14]
[15]	Guan M L, Xiao C, Zhang J, Fan S J, An R, Cheng Q M, Xie J F, Zhou M, Ye B J, Xie Y 2013 J. Am. Chem. Soc. 135 10411
[16]	Nieminen R M, Boronski E, Lantto L J 1985 Phys. Rev. B 32 1377
[17]
[18]	Boronski E, Nieminen R M 1986 Phys. Rev. B 34 3820
[19]
[20]
[21]	Puska M J, Nieminen R M 1983 J. Phys. F: Met. Phys. 13 333
[22]	Fong C Y, Marvin. L. Cohen 1970 Phys. Rev. Lett. 24 306
[23]
[24]
[25]	Hamann D R, Schluter M, Chiang C 1979 Phys. Rev. Lett. 43 1494
[26]
[27]	David Vanderbilt 1990 Phys. Rev. B 41 7892
[28]	Blochl P E 1994 Phys. Rev. B 50 17953
[29]
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[31]
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[33]
[34]
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[40]
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[58]
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[68]
[69]	Liu J D, Zhang J, Zhang L J, Hao Y P, Guo W F, Cheng B, Ye B J 2011 Chin. Phys. B 20 57802
[70]	Zhang J 2013 Ph. D. Dissertation (Hefei: the University Science and Technology of China) (in Chinese) [张杰 2010 博士学位论文(合肥:中国科学与技术大学)]
[71]
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[74]	Zhang J, Chen X L, Ye B J 2010 Chin. Phys. B 19 77806
[75]
[76]	Drummond N D, Lopez Rios P, Needs R J, Pickard C J 2011 Phys. Rev. Lett. 107 207402
[77]
[78]
[79]	Kuriplach J, Barbiellini B 2014 Phys. Rev. B 89 155111
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[81]	Zhang W S, Liu J D, Zhang J, Huang S J, Li J, Ye B J 2014 JJAP Conference Proceedings of the 2nd Japan-China Joint Workshop on Positron Science Tsukuba, Japan, December 20-23, 2013 (会议文集)
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[83]
[84]
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[95]
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[97]
[98]
[99]	Kresse G, Hafner J 1993 Phys. Rev. B 47 R558
[100]
[101]	Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[102]	Blochl P E 1994 Phys. Rev. B 50 17953
[103]
[104]
[105]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[106]
[107]	Blaha P, Schwarz K, Sorantin P, Trickey S B 1990 Comput. Phys. Commun. 59 399
[108]	Campillo-Robles J M, Ogando E, Plazaola F 2007 J. Phys.: Condens. Matter 19 176222
[109]

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