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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.
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Keywords:
- first-principles /
- band structure /
- nanowire /
- electron-phonon coupling
[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] Frhlich 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] Bukaa 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
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[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] Frhlich 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] Bukaa 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
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