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Volumn 83, Issue 11, 2011, Pages

Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions

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EID: 79961066644     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.115108     Document Type: Article
Times cited : (203)

References (87)
  • 4
    • 1442324527 scopus 로고    scopus 로고
    • Measurement of single molecule conductance: Benzenedithiol and benzenedimethanethiol
    • DOI 10.1021/nl035000m
    • X. Xiao, B. Xu, and N. J. Tao, Nano Lett. NALEFD 1530-6984 10.1021/nl035000m 4, 267 (2004). (Pubitemid 38292899)
    • (2004) Nano Letters , vol.4 , Issue.2 , pp. 267-271
    • Xiao, X.1    Xu, B.2    Tao, N.J.3
  • 5
  • 8
    • 0037071820 scopus 로고    scopus 로고
    • Kondo resonance in a single-molecule transistor
    • DOI 10.1038/nature00790
    • W. J. Liang, M. P. Shores, M. Bockrath, J. R. Long, and H. Park, Nature (London) NATUAS 0028-0836 10.1038/nature00790 417, 725 (2002). (Pubitemid 34640622)
    • (2002) Nature , vol.417 , Issue.6890 , pp. 725-729
    • Liang, W.1    Shores, M.P.2    Bockrath, M.3    Long, J.R.4    Park, H.5
  • 9
    • 46449109054 scopus 로고    scopus 로고
    • Electrical resistance of long conjugated molecular wires
    • DOI 10.1126/science.1156538
    • S. H. Choi, B. Kim, and C. D. Frisbie, Science SCIEAS 0036-8075 10.1126/science.1156538 320, 1482 (2008). (Pubitemid 351929425)
    • (2008) Science , vol.320 , Issue.5882 , pp. 1482-1486
    • Seong, H.C.1    Kim, B.2    Frisbie, C.D.3
  • 10
    • 49649109059 scopus 로고    scopus 로고
    • SCIEAS 0036-8075 10.1126/science.1158532
    • A. Cossaro, Science SCIEAS 0036-8075 10.1126/science.1158532 321, 943 (2008).
    • (2008) Science , vol.321 , pp. 943
    • Cossaro, A.1
  • 11
    • 70449572546 scopus 로고    scopus 로고
    • SCIEAS 1932-7447 10.1021/jp906216k
    • Y. Wang, J. Phys. Chem. C SCIEAS 1932-7447 10.1021/jp906216k 113, 19601 (2009).
    • (2009) J. Phys. Chem. C , vol.113 , pp. 19601
    • Wang, Y.1
  • 12
    • 70349096841 scopus 로고    scopus 로고
    • JACSAT 0002-7863 10.1021/ja902629y
    • O. Voznyy, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja902629y 131, 12989 (2009).
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 12989
    • Voznyy, O.1
  • 14
    • 48249131681 scopus 로고    scopus 로고
    • PNASA6 0027-8424 10.1073/pnas.0801001105
    • M. Walter, Proc. Natl. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.0801001105 105, 9157 (2008).
    • (2008) Proc. Natl. Acad. Sci. USA , vol.105 , pp. 9157
    • Walter, M.1
  • 18
    • 0037103050 scopus 로고    scopus 로고
    • CMPHC2 0301-0104 10.1016/S0301-0104(02)00446-9
    • Y. Q. Xue and S. Datta, and M. Ratner, Chem. Phys. CMPHC2 0301-0104 10.1016/S0301-0104(02)00446-9 281, 151 (2002).
    • (2002) Chem. Phys. , vol.281 , pp. 151
    • Xue, Y.Q.1    Datta, S.2    Ratner, M.3
  • 21
    • 74849107973 scopus 로고    scopus 로고
    • NALEFD 1530-6984 10.1021/nl903084b
    • A. Mishchenko, Nano Lett. NALEFD 1530-6984 10.1021/nl903084b 10, 156 (2010).
    • (2010) Nano Lett. , vol.10 , pp. 156
    • Mishchenko, A.1
  • 22
    • 54749104572 scopus 로고    scopus 로고
    • JCOMEL 0953-8984 10.1088/0953-8984/20/37/374115
    • M. S. Hybertsen, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/37/374115 20, 374115 (2008).
    • (2008) J. Phys. Condens. Matter , vol.20 , pp. 374115
    • Hybertsen, M.S.1
  • 23
    • 41149125112 scopus 로고    scopus 로고
    • Influence of functional groups on charge transport in molecular junctions
    • DOI 10.1063/1.2894544
    • D. J. Mowbray, G. Jones, and K. S. Thygesen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2894544 128, 111103 (2008). (Pubitemid 351424285)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.11 , pp. 111103
    • Mowbray, D.J.1    Jones, G.2    Thygesen, K.S.3
  • 25
    • 77955569917 scopus 로고    scopus 로고
    • NALEFD 1530-6984 10.1021/nl100982q
    • P. Y. Heayoung, Nano Lett. NALEFD 1530-6984 10.1021/nl100982q 10, 2897 (2010).
    • (2010) Nano Lett. , vol.10 , pp. 2897
    • Heayoung, P.Y.1
  • 26
    • 35949017831 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.56.2415
    • R. W. Godby, M. Schlüter, and L. J. Sham, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.56.2415 56, 2415 (1986).
    • (1986) Phys. Rev. Lett. , vol.56 , pp. 2415
    • Godby, R.W.1    Schlüter, M.2    Sham, L.J.3
  • 27
    • 28844456517 scopus 로고    scopus 로고
    • Self-interaction errors in density-functional calculations of electronic transport
    • DOI 10.1103/PhysRevLett.95.146402, 146402
    • C. Toher, A. Filippetti, S. Sanvito, and K. Burke, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.146402 95, 146402 (2005). (Pubitemid 41777596)
    • (2005) Physical Review Letters , vol.95 , Issue.14 , pp. 1-4
    • Toher, C.1    Filippetti, A.2    Sanvito, S.3    Burke, K.4
  • 28
    • 34547510314 scopus 로고    scopus 로고
    • Efficient atomic self-interaction correction scheme for nonequilibrium quantum transport
    • DOI 10.1103/PhysRevLett.99.056801
    • C. Toher and S. Sanvito, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.99.056801 99, 056801 (2007). (Pubitemid 47187111)
    • (2007) Physical Review Letters , vol.99 , Issue.5 , pp. 056801
    • Toher, C.1    Sanvito, S.2
  • 29
    • 34249911200 scopus 로고    scopus 로고
    • Role of the exchange-correlation potential in ab initio electron transport calculations
    • DOI 10.1063/1.2743004
    • S. H. Ke, H. U. Baranger, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2743004 126, 201102 (2007). (Pubitemid 46872159)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.20 , pp. 201102
    • Ke, S.-H.1    Baranger, H.U.2    Yang, W.3
  • 30
    • 36149016819 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.139.A796
    • L. Hedin, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.139.A796 139, A796 (1965).
    • (1965) Phys. Rev. , vol.139 , pp. 796
    • Hedin, L.1
  • 31
    • 33847742248 scopus 로고    scopus 로고
    • Nonequilibrium GW approach to quantum transport in nano-scale contacts
    • DOI 10.1063/1.2565690
    • K. S. Thygesen and A. Rubio, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2565690 126, 091101 (2007). (Pubitemid 46385611)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.9 , pp. 091101
    • Thygesen, K.S.1    Rubio, A.2
  • 32
    • 41549155430 scopus 로고    scopus 로고
    • JCPSA6 1098-0121 10.1103/PhysRevB.77.115333
    • K. S. Thygesen and A. Rubio, Phys. Rev. B JCPSA6 1098-0121 10.1103/PhysRevB.77.115333 77, 115333 (2008).
    • (2008) Phys. Rev. B , vol.77 , pp. 115333
    • Thygesen, K.S.1    Rubio, A.2
  • 34
    • 42549108185 scopus 로고    scopus 로고
    • Impact of exchange-correlation effects on the IV characteristics of a molecular junction
    • DOI 10.1103/PhysRevLett.100.166804
    • K. S. Thygesen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett. 100.166804 100, 166804 (2008). (Pubitemid 351590599)
    • (2008) Physical Review Letters , vol.100 , Issue.16 , pp. 166804
    • Thygesen, K.S.1
  • 38
    • 78649758304 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.82.195111
    • C. D. Spataru, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.82.195111 82, 195111 (2010).
    • (2010) Phys. Rev. B , vol.82 , pp. 195111
    • Spataru, C.D.1
  • 39
    • 0000935939 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.57.2108
    • B. Holm and U. von Barth, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.57.2108 57, 2108 (1998).
    • (1998) Phys. Rev. B , vol.57 , pp. 2108
    • Holm, B.1    Von Barth, U.2
  • 41
    • 0037120381 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.89.126401
    • W. Ku and A. G. Eguiluz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.126401 89, 126401 (2002).
    • (2002) Phys. Rev. Lett. , vol.89 , pp. 126401
    • Ku, W.1    Eguiluz, A.G.2
  • 44
    • 21344438863 scopus 로고    scopus 로고
    • Combining GW calculations with exact-exchange density-functional theory: An analysis of valence-band photoemission for compound semiconductors
    • DOI 10.1088/1367-2630/7/1/126, PII S1367263005911257
    • P. Rinke, A. Qteish, J. Neugebauer, C. Freysoldt, and M. Scheffler, New J. Phys. NJOPFM 1367-2630 10.1088/1367-2630/7/1/126 7, 126 (2005). (Pubitemid 40906137)
    • (2005) New Journal of Physics , vol.7
    • Rinke, P.1    Qteish, A.2    Neugebauer, J.3    Freysoldt, C.4    Scheffler, M.5
  • 45
    • 0036057017 scopus 로고    scopus 로고
    • RMPHAT 0034-6861 10.1103/RevModPhys.74.601
    • G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.74.601 74, 601 (2002).
    • (2002) Rev. Mod. Phys. , vol.74 , pp. 601
    • Onida, G.1    Reining, L.2    Rubio, A.3
  • 47
  • 48
    • 33750370379 scopus 로고    scopus 로고
    • Fully self-consistent GW calculations for atoms and molecules
    • DOI 10.1209/epl/i2006-10266-6
    • A. Stan, N. E. Dahlen, and R. van Leeuwen, Europhys. Lett. EULEEJ 0295-5075 10.1209/epl/i2006-10266-6 76, 298 (2006). (Pubitemid 44620859)
    • (2006) Europhysics Letters , vol.76 , Issue.2 , pp. 298-304
    • Stan, A.1    Dahlen, N.E.2    Van Leeuwen, R.3
  • 49
    • 33751318708 scopus 로고    scopus 로고
    • Renormalization of molecular electronic levels at metal-molecule interfaces
    • DOI 10.1103/PhysRevLett.97.216405
    • J. B. Neaton, M. S. Hybertsen, and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.216405 97, 216405 (2006). (Pubitemid 44808142)
    • (2006) Physical Review Letters , vol.97 , Issue.21 , pp. 216405
    • Neaton, J.B.1    Hybertsen, M.S.2    Louie, S.G.3
  • 51
    • 60349123575 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.102.046802
    • K. S. Thygesen and A. Rubio, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.046802 102, 046802 (2009).
    • (2009) Phys. Rev. Lett. , vol.102 , pp. 046802
    • Thygesen, K.S.1    Rubio, A.2
  • 52
    • 60349097799 scopus 로고    scopus 로고
    • NALEFD 1530-6984 10.1021/nl8021708
    • K. Kaasbjerg and K. Flensberg, Nano Lett. NALEFD 1530-6984 10.1021/nl8021708 8, 3809 (2008).
    • (2008) Nano Lett. , vol.8 , pp. 3809
    • Kaasbjerg, K.1    Flensberg, K.2
  • 54
    • 72849138484 scopus 로고    scopus 로고
    • NALEFD 1530-6984 10.1021/nl9021336
    • S. Y. Quek, Nano Lett. NALEFD 1530-6984 10.1021/nl9021336 9, 3949 (2009).
    • (2009) Nano Lett. , vol.9 , pp. 3949
    • Quek, S.Y.1
  • 55
    • 3643122627 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.68.2512
    • Y. Meir and N. S. Wingreen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.68.2512 68, 2512 (1992).
    • (1992) Phys. Rev. Lett. , vol.68 , pp. 2512
    • Meir, Y.1    Wingreen, N.S.2
  • 57
    • 77957565497 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.82.085426
    • H. Ness, L. K. Dash, and R. W. Godby, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.82.085426 82, 085426 (2010).
    • (2010) Phys. Rev. B , vol.82 , pp. 085426
    • Ness, H.1    Dash, L.K.2    Godby, R.W.3
  • 59
    • 77953748283 scopus 로고    scopus 로고
    • JCOMEL 0953-8984 10.1088/0953-8984/22/25/253202
    • J. Enkovaara, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/22/25/253202 22, 253202 (2010).
    • (2010) J. Phys.: Condens. Matter , vol.22 , pp. 253202
    • Enkovaara, J.1
  • 63
    • 0001465957 scopus 로고
    • JCPSA6 1098-0121 10.1103/PhysRevB.49.16214
    • F. Aryasetiawan and O. Gunnarsson, Phys. Rev. B JCPSA6 1098-0121 10.1103/PhysRevB.49.16214 49, 16214 (1994).
    • (1994) Phys. Rev. B , vol.49 , pp. 16214
    • Aryasetiawan, F.1    Gunnarsson, O.2
  • 64
    • 25544479230 scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.34.5390
    • M. S. Hybertsen and S. G. Louie, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.34.5390 34, 5390 (1986).
    • (1986) Phys. Rev. B , vol.34 , pp. 5390
    • Hybertsen, M.S.1    Louie, S.G.2
  • 65
    • 33748957360 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.127.1391
    • G. Baym, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.127.1391 127, 1391 (1962).
    • (1962) Phys. Rev. , vol.127 , pp. 1391
    • Baym, G.1
  • 66
    • 33744818476 scopus 로고    scopus 로고
    • Quasiparticle self-consistent GW theory
    • DOI 10.1103/PhysRevLett.96.226402
    • M. van Schilfgaarde, T. Kotani, and S. Faleev, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.226402 96, 226402 (2006). (Pubitemid 43839566)
    • (2006) Physical Review Letters , vol.96 , Issue.22 , pp. 226402
    • Van Schilfgaarde, M.1    Kotani, T.2    Faleev, S.3
  • 67
    • 4243943295 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 68
    • 0000569761 scopus 로고    scopus 로고
    • JPCBFK 1520-6106 10.1021/jp980047v
    • D. J. Lavrich, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp980047v 102, 3456 (1998);
    • (1998) J. Phys. Chem. B , vol.102 , pp. 3456
    • Lavrich, D.J.1
  • 69
    • 0034319902 scopus 로고    scopus 로고
    • IJQCB2 0020-7608 10.1002/1097-461X(2000)80:4/5<598::AID-QUA9>3.0. CO;2-W
    • W. Andreoni, Int. J. Quant. Chem. IJQCB2 0020-7608 10.1002/1097- 461X(2000)80:4/5<598::AID-QUA9>3.0.CO;2-W 80, 598 (2000);
    • (2000) Int. J. Quant. Chem. , vol.80 , pp. 598
    • Andreoni, W.1
  • 71
    • 0037371714 scopus 로고    scopus 로고
    • CMMSEM 0927-0256 10.1016/S0927-0256(02)00439-1
    • K. Stokbro, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(02) 00439-1 27, 151 (2003);
    • (2003) Comput. Mater. Sci. , vol.27 , pp. 151
    • Stokbro, K.1
  • 74
    • 0037371714 scopus 로고    scopus 로고
    • CMMSEM 0927-0256 10.1016/S0927-0256(02)00439-1
    • K. Stokbro, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(02) 00439-1 27, 151 (2003);
    • (2003) Comput. Mater. Sci. , vol.27 , pp. 151
    • Stokbro, K.1
  • 78
    • 42749103677 scopus 로고    scopus 로고
    • JCPSA6 1098-0121 10.1103/PhysRevB.69.235411
    • F. Evers, F. Weigend, and M. Koentopp, Phys. Rev. B JCPSA6 1098-0121 10.1103/PhysRevB.69.235411 69, 235411 (2004);
    • (2004) Phys. Rev. B , vol.69 , pp. 235411
    • Evers, F.1    Weigend, F.2    Koentopp, M.3
  • 79
    • 0348166032 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.91.188301
    • E. G. Emberly and G. Kirczenow, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.188301 91, 188301 (2003);
    • (2003) Phys. Rev. Lett. , vol.91 , pp. 188301
    • Emberly, E.G.1    Kirczenow, G.2
  • 81
    • 78649735182 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.82.195442
    • X. Qian, J. Li, and S. Yip, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.82.195442 82, 195442 (2010).
    • (2010) Phys. Rev. B , vol.82 , pp. 195442
    • Qian, X.1    Li, J.2    Yip, S.3
  • 83
    • 0017556846 scopus 로고
    • Work function of the elements and its periodicity
    • DOI 10.1063/1.323539
    • H. B. Michaelson, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.323539 48, 4729 (1977). (Pubitemid 8557760)
    • (1977) Journal of Applied Physics , vol.48 , Issue.11 , pp. 4729-4733
    • Michaelson Herbert, B.1
  • 84
    • 77955341351 scopus 로고    scopus 로고
    • NALEFD 1530-6984 10.1021/nl100817h
    • M. Dell'Angela, Nano Lett. NALEFD 1530-6984 10.1021/nl100817h 10, 2470 (2010).
    • (2010) Nano Lett. , vol.10 , pp. 2470
    • Dell'Angela, M.1
  • 85
    • 79961033000 scopus 로고    scopus 로고
    • M. Rohlfing, e-print arXiv: 1008.3492
    • M. Rohlfing, e-print arXiv: 1008.3492.
  • 86
    • 4243656226 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.178.1123
    • D. M. Newns, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.178.1123 178, 1123 (1969).
    • (1969) Phys. Rev. , vol.178 , pp. 1123
    • Newns, D.M.1
  • 87
    • 28644438656 scopus 로고    scopus 로고
    • Molecular transport calculations with Wannier functions
    • DOI 10.1016/j.chemphys.2005.05.032, PII S0301010405002144
    • K. S. Thygesen and K. W. Jacobsen, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2005.05.032 319, 111 (2005). (Pubitemid 41750478)
    • (2005) Chemical Physics , vol.319 , Issue.1-3 , pp. 111-125
    • Thygesen, K.S.1    Jacobsen, K.W.2


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