Exploring positron characteristics utilizing two new positron-electron correlation schemes based on multiple electronic structure calculation methods

doi:10.1088/1674-1056/24/10/107804

中国物理B ›› 2015, Vol. 24 ›› Issue (10): 107804-107804.doi: 10.1088/1674-1056/24/10/107804

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Exploring positron characteristics utilizing two new positron-electron correlation schemes based on multiple electronic structure calculation methods

张文帅^{a b}, 谷冰川^{a b}, 韩小溪^{a b}, 刘建党^{a b}, 叶邦角^{a b}

a Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China;
b State Key Laboratory of Particle Detection and Electronics, University of Science and Technology of China, Hefei 230026, China

收稿日期:2015-04-23 修回日期:2015-06-02 出版日期:2015-10-05 发布日期:2015-10-05
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11175171 and 11105139).

Exploring positron characteristics utilizing two new positron-electron correlation schemes based on multiple electronic structure calculation methods

Zhang Wen-Shuai (张文帅)^{a b}, Gu Bing-Chuan (谷冰川)^{a b}, Han Xiao-Xi (韩小溪)^{a b}, Liu Jian-Dang (刘建党)^{a b}, Ye Bang-Jiao (叶邦角)^{a b}

a Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China;
b State Key Laboratory of Particle Detection and Electronics, University of Science and Technology of China, Hefei 230026, China

Received:2015-04-23 Revised:2015-06-02 Online:2015-10-05 Published:2015-10-05
Contact: Ye Bang-Jiao E-mail:bjye@ustc.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11175171 and 11105139).

摘要/Abstract

摘要：

We make a gradient correction to a new local density approximation form of positron-electron correlation. The positron lifetimes and affinities are then probed by using these two approximation forms based on three electronic-structure calculation methods, including the full-potential linearized augmented plane wave (FLAPW) plus local orbitals approach, the atomic superposition (ATSUP) approach, and the projector augmented wave (PAW) approach. The differences between calculated lifetimes using the FLAPW and ATSUP methods are clearly interpreted in the view of positron and electron transfers. We further find that a well-implemented PAW method can give near-perfect agreement on both the positron lifetimes and affinities with the FLAPW method, and the competitiveness of the ATSUP method against the FLAPW/PAW method is reduced within the best calculations. By comparing with the experimental data, the new introduced gradient corrected correlation form is proved to be competitive for positron lifetime and affinity calculations.

关键词: positron annihilation, positron lifetime, electronic structure

Abstract:

Key words: positron annihilation, positron lifetime, electronic structure

中图分类号: (Positron annihilation)

78.70.Bj

71.60.+z (Positron states) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

张文帅, 谷冰川, 韩小溪, 刘建党, 叶邦角. Exploring positron characteristics utilizing two new positron-electron correlation schemes based on multiple electronic structure calculation methods[J]. 中国物理B, 2015, 24(10): 107804-107804.

Zhang Wen-Shuai (张文帅), Gu Bing-Chuan (谷冰川), Han Xiao-Xi (韩小溪), Liu Jian-Dang (刘建党), Ye Bang-Jiao (叶邦角). Exploring positron characteristics utilizing two new positron-electron correlation schemes based on multiple electronic structure calculation methods[J]. Chin. Phys. B, 2015, 24(10): 107804-107804.

参考文献 58

[1]	Tuomisto F and Makkonen I 2013 Rev. Mod. Phys. 85 1583
[2]	Yuan D Q, Zheng Y N, Zuo Y, et al. 2014 Chin. Phys. Lett. 31 046101
[3]	Li Y F, Shen T L, Gao X, et al. 2014 Chin. Phys. Lett. 31 036101
[4]	Makkonen I, Ervasti M M, Siro T and Harju A 2014 Phys. Rev. B 89 041105
[5]	Nieminen R M, Boroński E and Lantto L J 1985 Phys. Rev. B 32 1377
[6]	Puska M J, Seitsonen A P and Nieminen R M 1995 Phys. Rev. B 52 10947
[7]	Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[8]	Kuriplach J and Barbiellini B 2014 Phys. Rev. B 89 155111
[9]	Kuriplach J and Barbiellini B 2014 J. Phys.: Conf. Ser. 505 012040
[10]	Zhang W, Gu B, Liu J and Ye B 2015 Comput. Mater. Sci. 105 32
[11]	Drummond N D, López Ríos P, Needs R J and Pickard C J 2011 Phys. Rev. Lett. 107 207402
[12]	Drummond N D, López Ríos P, Pickard C J and Needs R J 2010 Phys. Rev. B 82 035107
[13]	Sjöstedt E, Nordström L and Singh D J 2000 Solid State Commun. 114 15
[14]	Blöchl P E 1994 Phys. Rev. B 50 17953
[15]	Puska M J and Nieminen R M 1983 J. Phys. F: Met. Phys. 13 333
[16]	Wiktor J, Kerbiriou X, Jomard G, Esnouf S, Barthe M F and Bertolus M 2014 Phys. Rev. B 89 155203
[17]	Wiktor J, Barthe M F, Jomard G, Torrent M, Freyss M and Bertolus M 2014 Phys. Rev. B 90 184101
[18]	Makkonen I, Hakala M and Puska M J 2006 Phys. Rev. B 73 035103
[19]	Rauch C, Makkonen I and Tuomisto F 2011 Phys. Rev. B 84 125201
[20]	Huang S J, Zhang W S, Liu J D, Zhang J, Li J and Ye B J 2014 Acta Phys. Sin 63 217804 (in Chinese)
[21]	Boroński E and Nieminen R M 1986 Phys. Rev. B 34 3820
[22]	Jensen K O 1989 J. Phys.: Condens. Matter 1 10595
[23]	Stachowiak H and Lach J 1993 Phys. Rev. B 48 9828
[24]	Boroński E 2010 Nukleonika 55 9
[25]	Boroński E and Stachowiak H 1998 Phys. Rev. B 57 6215
[26]	Barbiellini B, Puska M J, Torsti T and Nieminen R M 1995 Phys. Rev. B 51 7341
[27]	Barbiellini B, Puska M J, Korhonen T, Harju A, Torsti T and Nieminen R M 1996 Phys. Rev. B 53 16201
[28]	Blaha P, Schwarz K, Madsen G K H, Kvasnicka D and Luitz J 2001 WIEN2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties, Vienna University of Technology, Austria, 2001
[29]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[30]	Giannozzi P, Baroni S, Bonini N, et al. 2009 J. Phys.: Condens. Matter 21 395502
[31]	Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X and Burke K 2008 Phys. Rev. Lett. 100 136406
[32]	Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
[33]	Corso A D 2014 Comput. Mater. Sci. 95 337
[34]	Campillo Robles J M and Plazaola F 2003 Defect Diffus. Forum 213-215 141
[35]	Seeger A, Barnhart F and W B 1989 in Positron Annihilation, eds. Dorikens-Vanpraet L, Dorikens M and Segers D (Singapore: World Scientific) p. 275s; see also Sterne P A, Kaiser J H 1991 Phys. Rev. B 43 13892; and Jensen K O 1989 J. Phys.: Condens. Matter 1 10595
[36]	Welch D O and Lynn K G 1976 Phys. Status Solidi B 77 277
[37]	Wang Z, Wang S J, Chen Z Q, Ma L and Li S 2000 Phys. Stat. Sol. 177 341
[38]	Saarinen K, Hautojärvi P, Lanki P and Corbel C 1991 Phys. Rev. B 44 10585
[39]	Polity A, Rudolf F, Nagel C, Eichler S and Krause-Rehberg R 1997 Phys. Rev. B 55 10467
[40]	Dlubek G, Krause R, Brümmer O and Tittes J 1987 Appl. Phys. A: Solids Surf. 42 125
[41]	Dannefaer S, Hogg B and Kerr D 1984 Phys. Rev. B 30 3355
[42]	Beling C D, Deng A H, Shan Y Y, Zhao Y W, Fung S, Sun N F, Sun T N and Chen X D 1998 Phys. Rev. B 58 13648
[43]	Chen Z Q, Hu X W and Wang S J 1998 Appl. Phys. A: Solids Surf. 66 435
[44]	Puska M J, Mäkinen S, Manninen M and Nieminen R M 1989 Phys. Rev. B 39 7666
[45]	Dlubek G and Brümmer O 1986 Ann. Phys. (Leipzig) 7 178
[46]	Dlubek G, Brümmer O, Plazaola F, Hautojärvi P and Naukkarinen K 1985 Appl. Phys. Lett. 46 1136
[47]	Mizuno M, Araki H and Shirai Y 2004 Mater. Trans. 45 1964
[48]	Brauer G, Anwand W, Skorupa W, Kuriplach J, Melikhova O, Moisson C, Wenckstern H, Schmidt H, Lorenz M and Grundmann M 2006 Phys. Rev. B 74 045208
[49]	Uedono A, Koida T, Tsukazaki A, Kawasaki M, Chen Z Q, Chichibu S and Koinuma H 2003 J. Appl. Phys. 93 2481
[50]	Brunner S, Puff W, Balogh A G and Mascher P 2001 Mater. Sci. Forum 363-365 141
[51]	Tuomisto F, Ranki V, Saarinen K and Look D C 2003 Phys. Rev. Lett. 91 205502
[52]	Plazaola F, Seitsonen A P and Puska M J 1994 J. Phys.: Condens. Matter 6 8809
[53]	Gély-Sykes C, Corbel C and Triboulet R 1993 Solid State Commun. 80 79
[54]	Peng Z L, Simpson P J and Maschera P 2000 Electrochem. Solid-State Lett. 3 150
[55]	Geffroy B, Corbel C, Stucky M, Triboulet R, Hautojärvi P, Plazaola F L, Saarinen K, Rajainmäki H, Aaltonen J, Moser P, Sengupta A and Pautrat J L ewblock 1986 Defects in Semiconductors, ed. H. J. von Bardeleben, Materials Science Forum (Aedermannsdorff: Trans. Tech. Publications) Vol. 10-12, p. 1241
[56]	Dannefaer S 1982 J. Phys. C 15 599
[57]	Campillo Robles J M, Ogando E and Plazaola F 2007 J. Phys.: Condes. Matter 19 176222
[58]	Tang Z, Hasegawa M, Nagai Y, Saito M and Kawazoe Y 2002 Phys. Rev. B 65 045108

Exploring positron characteristics utilizing two new positron-electron correlation schemes based on multiple electronic structure calculation methods

Exploring positron characteristics utilizing two new positron-electron correlation schemes based on multiple electronic structure calculation methods

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