Ga和Sb纳米线声子结构和电子-声子相互作用的第一性原理研究

孙伟峰; 李美成; 赵连城

doi:10.7498/aps.59.7291

摘要

基于密度泛函理论的第一性原理方法,系统研究了Ga和Sb纳米线的电子能带结构和声子结构以及电子-声子耦合(EPC)作用.通过对声子的完整Brillouin区分析来研究纳米线的结构稳定性.结果表明,所考察的纳米线显示出不稳定性,不稳定声子波矢远离Brillouin区中心.与通常的Peierls变形机理相比,不稳定的横向声子模会导致一种无开口带隙的相变.Sb比Ga纳米线的EPC要强很多,并且横向变形导致的锯齿形结构使纳米线中的电子-声子相互作用增加了几个数量级.

关键词:

Abstract

We present first-principles calculations of the electronic and phonon band structure considering electron-phonon coupling in thin Ga and Sb nanowires. A full Brillouin zone analysis of the phonons is performed for the investigation of nanowire structural stability. The examined nanowires show instability while the wave vectors are away from the zone center. Compared with the usual Peierls distortion picture, the unstable transverse phonon modes induce a transition without electronic band-gap opening. Electron-phonon interaction yields orders-of-magnitude changes depending on the nanowire structure.

Keywords:

作者及机构信息

1.
哈尔滨工业大学信息材料科学与技术系,哈尔滨 150001

基金项目: 国家自然科学基金(批准号:50502014,50972032)和国家高技术研究发展计划(批准号:2009AA03Z407)资助的课题.

Authors and contacts

1.
Department of Information Material Science and Technology, Harbin Institute of Technology, Harbin 150001, China

参考文献

[1]	Mokrousov Y, Bihlmayer G, Blügel S 2005 Phys. Rev. B 72 045402
[2]	Hafner J 2007 Comput. Phys. Commun. 177 6
[3]	Matsuura Y, Matsukawa K 2008 Solid State Commun. 145 231
[4]	Frhlich H 1954 Proc. Roy. Soc. Lond. Ser. A 223 296
[5]	Peierls R E, Singwi K S, Wroe D 1952 Phys. Rev. B 87 46
[6]	Batra I P 1990 Phys. Rev. B 42 9162
[7]	de la Vega L, Martín-Rodero A, Agrait N, Yeyati A L 2006 Phys. Rev. B 73 075428
[8]	Connétable D, Rignanese G M, Charlier J C, Blase X 2005 Phys. Rev. Lett. 94 015503
[9]	Teo B K, Huang S P, Zhang R Q, Li W K 2009 Coordin. Chem. Rev. 253 2935
[10]	Bukaa M, Galicka M, Buczko R, Kacman P 2009 Physica E 42 795
[11]	Rao C N R, Deepak F L, Gundiah G, Govindaraj A 2003 Prog. Solid State Chem. 31 5
[12]	Ensinger W, Vater P 2005 Mat. Sci. Engng. C 25 609
[13]	Croitoru M D, Shanenko A A, Kaun C C, Peeters F M 2009 Phys. Rev. B 80 024513
[14]	Schoiswohl J, Mittendorfer F, Surnev S, Ramsey M G, Andersen J N, Netzer F P 2006 Surf. Sci. 600 L1274
[15]	Moskun A C, Jailaubekov A E, Bradforth S E, Tao G, Stratt R M 2006 Science 311 1907
[16]	Ohnishi H, Kondo Y, Takayanagi K 1998 Nature 395 780
[17]	Sanchez-Portal D, Artacho E, Junquera J, Ordejon P, Garcia A, Soler J M 1999 Phys. Rev. Lett. 83 3884
[18]	Ribeiro F J, Cohen M L 2003 Phys. Rev. B 68 035423
[19]	Sen P, Ciraci S, Buldum A, Batra I P 2001 Phys. Rev. B 64 195420
[20]	Tolla F D, Corso A D, Torres J A, Tosatti E 2000 Surf. Sci. 454—456 947
[21]	Ono T, Hirose K 2003 Phys. Rev. B 68 045409
[22]	Zgirski M, Riikonen K P, Touboltsev V, Arutyunov K Y 2008 Phys. Rev. B 77 054508
[23]	Durgun E, Dag S, Ciraci S 2004 Phys. Rev. B 70 155305
[24]	Heremans J, Thrush C M, Lin Y M, Cronin S B, Dresselhaus M S 2001 Phys. Rev. B 63 085406
[25]	Gonze X, Beuken J M, Caracas R, Detraux F, Fuchs M, Rignanese G M, Sindic L, Verstraete M, Zerah G, Jollet F, Torrent M, Roy A, Mikami M, Ghosez P, Raty J Y, Allan D C 2002 Comput. Mater. Sci. 25 478
[26]	Troullier N, Martins J L 1991 Phys. Rev. B 43 1993
[27]	Hartwigsen C, Goedecker S, Hutter J 1998 Phys. Rev. B 58 3641
[28]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[29]	Ortiz G, Ballone P 1994 Phys. Rev. B 50 1391
[30]	de Gironcoli S 1995 Phys. Rev. B 51 6773
[31]	Bauer R, Schmid A, Pavone P, Strauch D 1998 Phys. Rev. B 57 11276

施引文献

[1]	Mokrousov Y, Bihlmayer G, Blügel S 2005 Phys. Rev. B 72 045402
[2]	Hafner J 2007 Comput. Phys. Commun. 177 6
[3]	Matsuura Y, Matsukawa K 2008 Solid State Commun. 145 231
[4]	Frhlich H 1954 Proc. Roy. Soc. Lond. Ser. A 223 296
[5]	Peierls R E, Singwi K S, Wroe D 1952 Phys. Rev. B 87 46
[6]	Batra I P 1990 Phys. Rev. B 42 9162
[7]	de la Vega L, Martín-Rodero A, Agrait N, Yeyati A L 2006 Phys. Rev. B 73 075428
[8]	Connétable D, Rignanese G M, Charlier J C, Blase X 2005 Phys. Rev. Lett. 94 015503
[9]	Teo B K, Huang S P, Zhang R Q, Li W K 2009 Coordin. Chem. Rev. 253 2935
[10]	Bukaa M, Galicka M, Buczko R, Kacman P 2009 Physica E 42 795
[11]	Rao C N R, Deepak F L, Gundiah G, Govindaraj A 2003 Prog. Solid State Chem. 31 5
[12]	Ensinger W, Vater P 2005 Mat. Sci. Engng. C 25 609
[13]	Croitoru M D, Shanenko A A, Kaun C C, Peeters F M 2009 Phys. Rev. B 80 024513
[14]	Schoiswohl J, Mittendorfer F, Surnev S, Ramsey M G, Andersen J N, Netzer F P 2006 Surf. Sci. 600 L1274
[15]	Moskun A C, Jailaubekov A E, Bradforth S E, Tao G, Stratt R M 2006 Science 311 1907
[16]	Ohnishi H, Kondo Y, Takayanagi K 1998 Nature 395 780
[17]	Sanchez-Portal D, Artacho E, Junquera J, Ordejon P, Garcia A, Soler J M 1999 Phys. Rev. Lett. 83 3884
[18]	Ribeiro F J, Cohen M L 2003 Phys. Rev. B 68 035423
[19]	Sen P, Ciraci S, Buldum A, Batra I P 2001 Phys. Rev. B 64 195420
[20]	Tolla F D, Corso A D, Torres J A, Tosatti E 2000 Surf. Sci. 454—456 947
[21]	Ono T, Hirose K 2003 Phys. Rev. B 68 045409
[22]	Zgirski M, Riikonen K P, Touboltsev V, Arutyunov K Y 2008 Phys. Rev. B 77 054508
[23]	Durgun E, Dag S, Ciraci S 2004 Phys. Rev. B 70 155305
[24]	Heremans J, Thrush C M, Lin Y M, Cronin S B, Dresselhaus M S 2001 Phys. Rev. B 63 085406
[25]	Gonze X, Beuken J M, Caracas R, Detraux F, Fuchs M, Rignanese G M, Sindic L, Verstraete M, Zerah G, Jollet F, Torrent M, Roy A, Mikami M, Ghosez P, Raty J Y, Allan D C 2002 Comput. Mater. Sci. 25 478
[26]	Troullier N, Martins J L 1991 Phys. Rev. B 43 1993
[27]	Hartwigsen C, Goedecker S, Hutter J 1998 Phys. Rev. B 58 3641
[28]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[29]	Ortiz G, Ballone P 1994 Phys. Rev. B 50 1391
[30]	de Gironcoli S 1995 Phys. Rev. B 51 6773
[31]	Bauer R, Schmid A, Pavone P, Strauch D 1998 Phys. Rev. B 57 11276

计量

文章访问数: 7555
PDF下载量: 872
被引次数: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

搜索

留言板