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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.
[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 物理学报 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 物理学报 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 物理学报 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
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[33] [34] [35] Weyrich K H 1988 Phys. Rev. B 37 10269
[36] Wimmer E, Krakauer H, Weinert M, Freeman A J 1981 Phys. Rev. B 24 864
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[42] Barbiellini B, Puska M J, Torsti T, Nieminen R M 1995 Phys. Rev. B 51 7341
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[50] Puska M J, Lanki P, Nieminen R M 1989 J. Phys.: Condens. Matter 1 6081
[51] [52] [53] Chen X L, Xi C Y, Ye B J, Weng H M 2007 Acta Phys. Sin. 56 6695 (in Chinese) [陈祥磊, 郗传英, 叶邦角, 翁惠民 2007 物理学报 56 6695]
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[56] Chen X L, Guo W F, Du H J, Weng H M, Ye B J 2009 Matter. Sci. Forum 607 146
[57] [58] [59] Chen X L, Kong W, Du H J, Ye B J 2009 Acta Phys. Sin. 58 7627 (in Chinese) [陈祥磊, 孔伟, 杜淮江, 叶邦角 2009 物理学报 58 7627]
[60] [61] Chen X L 2009 Ph. D. Dissertation (Hefei: the University of Science and Technology of China) (in Chinese) [陈祥磊 2009 博士学位论文 (合肥:中国科学 17 与技术大学)]
[62] [63] Tang Z, Hasegawa M, Nagai Y, Saito M, Kawazoe Y 2002 Phys. Rev. B 65 045108
[64] [65] Tang Z, Hasegawa M, Nagai Y, Saito M 2002 Phys. Rev. B 65 195108
[66] [67] Liu J D 2010 Ph. D. Dissertation (Hefei: the University of Science and Technology of China) (in Chinese) [刘建党 2010 博士学位论文 (合肥:中国科学 与技术大学)]
[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] [72] [73] Zhang J, Liu J D, Chen X L, Ye B J 2010 Chin. Phys. B 19 117802
[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
[80] [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)
[82] David M. Schrader 1970 Phys. Rev. A 1 1070
[83] [84] [85] Puska M J, Ari P. Seitsonen, Nieminen R M 1995 Phys. Rev. B 52 10947
[86] Siegel R W 1980 Ann. Rev. Mater. Sci. 10 393
[87] [88] Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[89] [90] Kohn W, Sham L J 1965 Phys. Rev. A 140 1133
[91] [92] Campillo-Robles J M, Ogando E, Plazaola F 2012 Solid State Sciences 14 982
[93] [94] Lu T, Chen F W 2012 J. Comp. Chem 33 580
[95] [96] Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Scalmani G, Barone V, Mennucci B, Petersson G A, Nakatsuji H, Caricato M, Li X, Hratchian H P, Izmaylov A F, Bloino J, Zheng G, Sonnenberg J L, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery J A, Peralta Jr, J E, Ogliaro F, Bearpark M, Heyd J J, Brothers E, Kudin K N, Staroverov V N, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant J C, Iyengar S S, Tomasi J, Cossi M, Rega N, Millam J M, Klene M, Knox J E, Cross J B, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann R E, Yazyev O, Austin A J, Cammi R, Pomelli C, Ochterski J W, Martin R L, Morokuma K, Zakrzewski V G, Voth G A, Salvador P, Dannenberg J J, Dapprich S, Daniels A D, Farkas , Foresman J B, Ortiz J V, Cioslowski J, Fox D J, Gaussian, Inc., Wallingford CT 2009
[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] -
[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 物理学报 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 物理学报 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 物理学报 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] [30] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[31] [32] Anderson O K 1975 Phys. Rev. B 12 3060
[33] [34] [35] Weyrich K H 1988 Phys. Rev. B 37 10269
[36] Wimmer E, Krakauer H, Weinert M, Freeman A J 1981 Phys. Rev. B 24 864
[37] [38] [39] Jansen H J F, Freeman A J 1984 Phys. Rev. B 30 561
[40] [41] Daniuk S, Sob M, Rubaszek A 1991 Phys. Rev. B 43 2580
[42] Barbiellini B, Puska M J, Torsti T, Nieminen R M 1995 Phys. Rev. B 51 7341
[43] [44] Rubaszek A, Szotek Z, Temmerman W M 1998 Phys. Rev. B 58 11285
[45] [46] Puska M J, Corbel C, Nieminen R M 1990 Phys. Rev. B 41 9980
[47] [48] [49] Puska M J, Nieminen R M 1994 Rev. Mod. Phys. 66 841
[50] Puska M J, Lanki P, Nieminen R M 1989 J. Phys.: Condens. Matter 1 6081
[51] [52] [53] Chen X L, Xi C Y, Ye B J, Weng H M 2007 Acta Phys. Sin. 56 6695 (in Chinese) [陈祥磊, 郗传英, 叶邦角, 翁惠民 2007 物理学报 56 6695]
[54] [55] Chen X L, Kong W, Weng H M, Ye B J 2008 Acta Phys. Sin. 57 3271 (in Chinese) [陈祥磊, 孔伟, 翁惠民, 叶邦角 2008 物理学报 57 3271]
[56] Chen X L, Guo W F, Du H J, Weng H M, Ye B J 2009 Matter. Sci. Forum 607 146
[57] [58] [59] Chen X L, Kong W, Du H J, Ye B J 2009 Acta Phys. Sin. 58 7627 (in Chinese) [陈祥磊, 孔伟, 杜淮江, 叶邦角 2009 物理学报 58 7627]
[60] [61] Chen X L 2009 Ph. D. Dissertation (Hefei: the University of Science and Technology of China) (in Chinese) [陈祥磊 2009 博士学位论文 (合肥:中国科学 17 与技术大学)]
[62] [63] Tang Z, Hasegawa M, Nagai Y, Saito M, Kawazoe Y 2002 Phys. Rev. B 65 045108
[64] [65] Tang Z, Hasegawa M, Nagai Y, Saito M 2002 Phys. Rev. B 65 195108
[66] [67] Liu J D 2010 Ph. D. Dissertation (Hefei: the University of Science and Technology of China) (in Chinese) [刘建党 2010 博士学位论文 (合肥:中国科学 与技术大学)]
[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] [72] [73] Zhang J, Liu J D, Chen X L, Ye B J 2010 Chin. Phys. B 19 117802
[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
[80] [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)
[82] David M. Schrader 1970 Phys. Rev. A 1 1070
[83] [84] [85] Puska M J, Ari P. Seitsonen, Nieminen R M 1995 Phys. Rev. B 52 10947
[86] Siegel R W 1980 Ann. Rev. Mater. Sci. 10 393
[87] [88] Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[89] [90] Kohn W, Sham L J 1965 Phys. Rev. A 140 1133
[91] [92] Campillo-Robles J M, Ogando E, Plazaola F 2012 Solid State Sciences 14 982
[93] [94] Lu T, Chen F W 2012 J. Comp. Chem 33 580
[95] [96] Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Scalmani G, Barone V, Mennucci B, Petersson G A, Nakatsuji H, Caricato M, Li X, Hratchian H P, Izmaylov A F, Bloino J, Zheng G, Sonnenberg J L, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery J A, Peralta Jr, J E, Ogliaro F, Bearpark M, Heyd J J, Brothers E, Kudin K N, Staroverov V N, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant J C, Iyengar S S, Tomasi J, Cossi M, Rega N, Millam J M, Klene M, Knox J E, Cross J B, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann R E, Yazyev O, Austin A J, Cammi R, Pomelli C, Ochterski J W, Martin R L, Morokuma K, Zakrzewski V G, Voth G A, Salvador P, Dannenberg J J, Dapprich S, Daniels A D, Farkas , Foresman J B, Ortiz J V, Cioslowski J, Fox D J, Gaussian, Inc., Wallingford CT 2009
[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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