Towards a full ab initio theory of strong electronic correlations in nanoscale devices

Journal of Physics Condensed Matter

Volumn 27, Issue 24, 2015, Pages

  Jacob, David ^a  

^a MAX PLANCK INSTITUTE OF MICROSTRUCTURE PHYSICS   (Germany)

Author keywords

Kondo effect; molecular electronics; strong correlations

Indexed keywords

CALCULATIONS; KONDO EFFECT; MOLECULAR ELECTRONICS; NANOTECHNOLOGY; SUPERCONDUCTING MATERIALS; TRANSITION METALS;

AB INITIO CALCULATIONS; ANDERSON IMPURITY MODEL; KOHN-SHAM DENSITY-FUNCTIONAL THEORY; QUANTITATIVE PREDICTION; STRONG CORRELATION; STRONG ELECTRONIC CORRELATIONS; STRONGLY INTERACTING ELECTRONS; TRANSITION METAL ATOMS;

DENSITY FUNCTIONAL THEORY;

EID: 84930965902     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/27/24/245606     Document Type: Article

References (130)

1. Heath J R and Ratner A R 2003 Molecular electronics Phys. Today 56 43
2. Joachim C and Ratner M A 2005 Molecular electronics: some views on transport junctions and beyond Proc. Natl Acad. Sci. USA 102 8801
3. Cuniberti G, Fagas G and Richter K 2005 Introducing Molecular Electronics (Berlin: Springer)
4. Cuevas J C and Scheer E 2010 Molecular Electronics (Singapore: World Scientific)
5. Aviram A and Ratner M A 1974 Molecular rectifiers Chem. Phys. Lett. 29 277
6. Elbing M, Ochs R, Koentopp M, Fischer M, von Hnisch C, Weigend F, Evers F, Weber H B and Mayor M 2005 A single-molecule diode Proc. Natl Acad. Sci. 102 8815
7. Díez-Pérez I, Hihath J, Lee Y, Yu L, Adamska L, Kozhushner M A, Oleynik I I and Tao N 2009 Rectification and stability of a single molecular diode with controlled orientation Nat. Chem. 1 635
8. Batra A, Darancet P, Chen Q, Meisner J S, Widawsky J R, Neaton J B, Nuckolls C and Venkataraman L 2013 Tuning rectification in single-molecular diodes Nano Lett. 13 6233
9. Tans S J, Verscheren A R M and Dekker C 1998 Room-temperature transistor based on single carbon nanotube Nature 393 49
10. Martel R, Schmidt T, Shea H R, Hertel T and Avouris Ph 1998 Single- and multi-wall carbon nanotube field-effect transistors Appl. Phys. Lett. 73 2447
11. Song H, Kim Y, Jang Y H, Jeong H, Reed M A and Lee H 2009 Observation of molecular orbital gating Nature 462 1039
12. Žutić I and Das Sarma S 2004 Spintronics: fundamentals and applications Rev. Mod. Phys. 76 323
13. Bogani L and Wernsdorfer W 2008 Molecular spintronics using single-molecule magnets Nat. Mater. 7 179
14. Gatteschi D, Sessoli R and Villain J 2006 Molecular Nanomagnets (Oxford: Oxford University Press)
15. Agraït N, Yegati A L and van Ruitenbeek J M 2003 Quantum properties of atomic-sized conductors Phys. Rep. 377 81
16. Liang W, Bockrath M, Bozovic D, Hafner J H, Tinkham M and Park H 2001 Fabry-Perot interference in a nanotube electron waveguide Nature 411 665
17. Kong J, Yenilmez E, Tombler T W, Kim W, Dai H, Laughlin R B, Liu L, Jayanthi C S and Wu S Y 2001 Quantum interference and ballistic transmission in nanotube electron waveguides Phys. Rev. Lett. 87 106801
18. Aradhya S V, Meisner J S, Krikorian M, Ahn S, Parameswaran R, Steigerwald M L, Nuckolls C and Venkataraman L 2012 Dissecting contact mechanics from quantum interference in single-molecule junctions of Stilbene derivatives Nano Lett. 12 1643
19. Guédon C M, Valkenier H, Markussen T, Thygesen K S, Hummelen J C and van der Molen S J 2012 Observation of quantum interference in molecular charge transport Nat. Nanotechnol. 7 305
20. Roch N, Florens S, Bouchiat V, Wernsdorfer W and Balestro F 2008 Quantum phase transitions in a single-molecule quantum dot Nature 453 633
21. Palacios J J, Pérez-Jiménez A J, Louis E, SanFabián E and Vergés J A 2003 First-principles phase-coherent transport in metallic nanotubes with realistic contacts Phys. Rev. Lett. 90 106801
22. Palacios J J, Tarakeshwar P and Kim D M 2008 Metal contacts in carbon nanotube field-effect transistors: beyond the Schottky barrier paradigm Phys. Rev. B 77 113403
23. Schull G, Frederiksen T, Brandbyge M and Berndt R 2009 Passing current through touching molecules Phys. Rev. Lett. 103 206803
24. Taylor J, Guo H and Wang J 2001 Ab initio modeling of quantum transport properties of molecular electronic devices Phys. Rev. B 63 245407
25. Palacios J J, Pérez-Jiménez A J, Louis E, SanFabián E and Vergés J A 2002 First-principles approach to electrical transport in atomic-scale nanostructures Phys. Rev. B 66 035322
26. Brandbyge M, Mozos J L, Ordejón P, Taylor J and Stokbro K 2002 Density functional method for nonequilibrium electron transport Phys. Rev. B 65 165401
27. Rocha A R, Garcia-Suarez V M, Bailey S, Lambert C, Ferrer J and Sanvito S 2006 Spin and molecular electronics in atomically generated orbital landscapes Phys. Rev. B 73 085414
28. Mehrez H, Wlasenko A, Larade B, Taylor J, Grütter P and Guo H 2002 I-V characteristics and differential conductance fluctuations of Au nanowires Phys. Rev. B 65 195419
29. Di Ventra M, Pantelides S T and Lang N D 2000 First-principles calculation of transport properties of a molecular device Phys. Rev. Lett. 84 979
30. Varga K and Pantelides S T 2007 Quantum transport in molecules and nanotube devices Phys. Rev. Lett. 98 076804
31. Lindsay S M and Ratner M A 2007 Molecular transport junctions: clearing mists Adv. Mater. 19 23
32. Thygesen K S and Rubio A 2009 Renormalization of molecular quasiparticle levels at metal-molecule interfaces: trends across binding regimes Phys. Rev. Lett. 102 046802
33. Mera H and Niquet Y M 2010 Are Kohn-Sham conductances accurate? Phys. Rev. Lett. 105 216408
34. Dell M et al 2010 Relating energy level alignment and amine-linked single molecule junction conductance Nano Lett. 10 2470
35. Strange M, Rostgaard C, Häkkinen H and Thygesen K S 2011 Self-consistent gw calculations of electronic transport in thiol- and amine-linked molecular junctions Phys. Rev. B 83 115108
36. Tamblyn I, Darancet P, Quek S Y, Bonev S A and Neaton J B 2011 Electronic energy level alignment at metal-molecule interfaces with a GW approach Phys. Rev. B 84 201402
37. Strange M and Thygesen K S 2012 Image-charge-induced localization of molecular orbitals at metal-molecule interfaces: self-consistent GW calculations Phys. Rev. B 86 195121
38. Kondo J 1964 Resistance minimum in dilute magnetic alloys Prog. Theor. Phys. 32 37
39. Hewson A C 1993 The Kondo problem to heavy fermions (Cambridge: Cambridge University Press)
40. Madhavan V, Chen W, Jamneala T, Crommie M F and Wingreen N S 1998 Tunneling into a single magnetic atom: spectroscopic evidence of the kondo resonance Science 280 567
41. Li J, Schneider W-D, Berndt R and Delley B 1998 Kondo scattering observed at a single magnetic impurity Phys. Rev. Lett. 80 2893
42. Park J et al 2002 Coulomb blockade and Kondo effect in single-atom transistors Nature 417 722
43. Liang W, Shores M P, Bockrath M, Long J R and Park H 2002 Kondo resonance in a single-molecule transistor Nature 417 729
44. Zhao A et al 2005 Controlling the Kondo effect of an adsorbed magnetic ion through its chemical bonding Science 309 1542
45. Yu L H, Keane Z K, Ciszek J W, Cheng L, Tour J M, Baruah T, Pederson M R and Natelson D 2005 Kondo resonances and anomalous gate dependence in the electrical conductivity of single-molecule transistors Phys. Rev. Lett. 95 256803
46. Iancu V, Deshpande A and Hla S-W 2006 Manipulating Kondo temperature via single molecule switching Nano Lett. 6 820
47. Fu Y-S et al 2007 Manipulating the Kondo resonance through quantum size effects Phys. Rev. Lett. 99 256601
48. Calvo M R, Fernández-Rossier J, Palacios J J, Jacob D, Natelson D and Untiedt C 2009 The Kondo effect in ferromagnetic atomic contacts Nature 358 1150
49. Franke K J, Schulze G and Pacual J I 2011 Competition of superconducting phenomena and Kondo screening at the nanoscale Science 332 940
50. Minamitani E, Tsukahara N, Matsunaka D, Kim Y, Takagi N and Kawai M 2012 Symmetry-driven novel Kondo effect in a molecule Phys. Rev. Lett. 109 086602
51. Kügel J, Karolak M, Senkpiel J, Hsu P-J, Sangiovanni G and Bode M 2014 Relevance of hybridization and filling of 3d orbitals for the Kondo effect in transition metal phthalocyanines Nano Lett. 14 3895
52. Nygard J, Cobden D H and Lindelof P E 2000 Kondo physics in carbon nanotubes Nature 408 342
53. Yu L H and Natelson D 2004 The Kondo effect in C60 single-molecule transistors Nano Lett. 4 79
54. Jarillo-Herrero P, Kong J, van der Zant H S J, Dekker C, Kouwenhoven L P and De Franceschi S 2005 Orbital Kondo effect in carbon nanotubes Nature 434 484
55. Parks J J, Champagne A R, Hutchison G R, Flores-Torres S, Abruña H D and Ralph D C 2007 Tuning the Kondo effect with a mechanically controllable break junction Phys. Rev. Lett. 99 026601
56. Roch N, Florens S, Costi T A, Wernsdorfer W and Balestro F 2009 Observation of the underscreened Kondo effect in a molecular transistor Phys. Rev. Lett. 103 197202
57. Bergfield J P, Liu Z-F, Burke K and Stafford C A 2012 Bethe ansatz approach to the Kondo effect within density-functional theory Phys. Rev. Lett. 108 066801
58. Stefanucci G and Almbladh C-O 2004 Time-dependent partition-free approach in resonant tunneling systems Phys. Rev. B 69 195318
59. Di Ventra M and Todorov T N 2004 Transport in nanoscale systems: the microcanonical versus grand-canonical picture J. Phys.: Condens. Matter 16 8025
60. Darancet P, Ferretti A, Mayou D and Olevano V 2007 Ab initio GW electron-electron interaction effects in quantum transport Phys. Rev. B 75 075102
61. Thygesen K S and Rubio A 2007 Non-equilibrium GW approach to quantum transport in nanoscale contacts J. Chem. Phys. 126 091101
62. Darancet P, Widawsky J R, Choi H J, Venkataraman L and Neaton J B 2012 Quantitative current-voltage characteristics in molecular junctions from first principles Nano Letters 12 6250 PMID: 23167709
63. Stefanucci G and Kurth S 2011 Towards a description of the Kondo effect using time-dependent density-functional theory Phys. Rev. Lett. 107 216401
64. Turkowski V and Rahman T S 2014 Nonadiabatic time-dependent spin-density functional theory for strongly correlated systems J. Phys.: Condens. Matter 26 022201
65. Jacob D, Haule K and Kotliar G 2009 Kondo effect and conductance of nanocontacts with magnetic impurities Phys. Rev. Lett. 103 016803
66. Jacob D and Kotliar G 2010 Orbital selective and tunable Kondo effect of magnetic adatoms on graphene: correlated electronic structure calculations Phys. Rev. B 82 085423
67. Jacob D, Haule K and Kotliar G 2010 Dynamical mean-field theory for molecular electronics: electronic structure and transport properties Phys. Rev. B 82 195115
68. Karolak M, Jacob D and Lichtenstein A I 2011 Orbital Kondo effect in cobalt-benzene sandwich molecules Phys. Rev. Lett. 107 146604
69. Jacob D, Soriano M and Palacios J J 2013 Kondo effect and spin quenching in high-spin molecules on metal substrates Phys. Rev. B 88 134417
70. Anisimov V, Poteryaev A, Korotin M, Anokhin A and Kotliar G 1997 First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory J. Phys.: Condens. Matter 9 7359
71. Kotliar G, Savrasov S Y, Haule K, Oudovenko V S, Parcollet O and Marianetti C A 2006 Electronic structure calculations with dynamical mean-field theory: a spectral density functional approach Rev. Mod. Phys. 78 865
72. Karolak M, Wehling T O, Lechermann F and Lichtenstein A I 2011 General DFT++ method implemented with projector augmented waves: electronic structure of SrVO3 and the mott transition in Ca2-xSrxRuO4 J. Phys.: Condens. Matter 23 085601
73. Pourovskii L, Amadon B, Biermann S and Georges A 2007 Self-consistency over the charge density in dynamical mean-field theory: a linear muffin-tin implementation and some physical implications Phys. Rev. B 76 235101
74. Dias da Silva L G G V, Tiago M L, Ulloa S E, Reboredo F A and Dagotto E 2009 Many-body electronic structure and Kondo properties of cobalt-porphyrin molecules Phys. Rev. B 80 155443
75. Korytár R and Lorente N 2011 Multi-orbital non-crossing approximation from maximally localized wannier functions: the Kondo signature of copper phthalocyanine on Ag(1 0 0) J. Phys.: Condens. Matter 23 355009
76. Ishida H and Liebsch A 2012 Coulomb blockade and Kondo effect in the electronic structure of hubbard molecules connected to metallic leads: a finite-temperature exact-diagonalization study Phys. Rev. B 86 205115
77. Valli A, Sangiovanni G, Toschi A and Held K 2012 Correlation effects in transport properties of interacting nanostructures Phys. Rev. B 86 115418
78. Ryndyk D A, Donarini A, Grifoni M and Richter K 2013 Many-body localized molecular orbital approach to molecular transport Phys. Rev. B 88 085404
79. Baruselli P P, Fabrizio M, Smogunov A, Requist R and Tosatti E 2013 Magnetic impurities in nanotubes: from density functional theory to Kondo many-body effects Phys. Rev. B 88 245426
80. Knorr N, Schneider M A, Diekhöner L, Wahl P and Kern K 2002 Kondo effect of single Co adatoms on Cu surfaces Phys. Rev. Lett. 88 096804
81. Wahl P, Diekhöner L, Wittich G, Vitali L and Schneider M A 2005 Kondo effect of molecular complexes at surfaces: ligand control of the local spin couppling Phys. Rev. Lett. 95 166601
82. Néel N, Kröger J, Limot L, Palotas K, Hofer W A and Berndt R 2007 Conductance and Kondo effect in a controlled single-atom contact Phys. Rev. Lett. 98 016801
83. Uchihashi T, Zhang J, Kröger J and Berndt R 2008 Quantum modulation of the Kondo resonance of Co adatoms on Cu/Co/Cu(1 0 0): low-temperature scanning tunneling spectroscopy study Phys. Rev. B 78 033402
84. Soriano M, Jacob D and Palacios J J in preparation
85. Palacios J J, Jacob D, Pérez-Jiménez A J, San Fabián E, Louis E and Vergés J A ANT.G: Atomistic Nano Transport with Gaussian http://antgaussian.sourceforge.net
86. Frisch M J et al 2009 Gaussian09 Revision D.01. Gaussian Inc. Wallingford CT
87. Soler J M, Artacho E, Gale J D, García A, Junquera J, Ordejón P and Sánchez-Portal D 2002 The SIESTA method for ab initio order-N materials simulation J. Phys.: Condens. Matter 14 2745
88. Soriano M and Palacios J J 2014 Theory of projections with nonorthogonal basis sets: partitioning techniques and effective Hamiltonians Phys. Rev. B 90 075128
89. O'Regan D D, Payne M C and Mostofi A A 2011 Subspace representations in ab initio methods for strongly correlated systems Phys. Rev. B 83 245124
90. Economou E N 1970 Green's functions in Quantum Physics (Springer Series in Solid State Physics) (Berlin: Springer)
91. Anderson P W 1961 Localized magnetic states in metals Phys. Rev. 124 41
92. Mahan G D 2000 Many-Particle Physics 3rd edn (New York: Plenum)
93. Thygesen K S 2006 Electron transport through an interacting region: the case of a nonorthogonal basis set Phys. Rev. B 73 035309
94. Taylor J, Guo H and Wang J 2001 Ab initio modeling of open systems: charge transfer, electron conduction, and molecular switching of a C60 device Phys. Rev. B 63 121104
95. Baer R, Seideman T, Ilani S and Neuhauser D 2004 Ab initio study of the alternating current impedance of a molecular junction J. Chem. Phys. 120 3387
96. Palacios J J, Pérez-Jiménez A J, Louis E, SanFabián E, Vergés J A and García Y 2005 Molecular electronics with Gaussian98/03 Computational Chemistry: Reviews of Current Trends vol 9 ed J Leszczynski (Singapore: World Scientific)
97. Papaconstantopoulos D A 1986 Handbook of the Band Structure of Elemental Solids (New York: Plenum)
98. Jacob D and Palacios J J 2011 Critical comparison of electrode models in density functional theory based quantum transport calculations J. Chem. Phys. 134 044118
99. Karolak M, Ulm G, Wehling T O, Mazurenko V, Poteryaev A and Lichtenstein A 2010 Double counting in LDA+DMFT - the example of NiO J. Electron Spectrosc. Relat. Phenom. 181 11
100. Czyzyk M T and Sawatzky G A 1994 Local density functional and on-site correlations: the electronic structure of La2CuO4 and LaCuO3 Phys. Rev. B 49 14211
101. Aryasetiawan F, Karlsson K, Jepsen O and Schonberger U 2006 Calculations of Hubbard U from first-principles Phys. Rev. B 74 125106
102. Aryasetiawan F, Imada M, Georges A, Kotliar G, Biermann S and Lichtenstein A I 2004 Frequency-dependent local interactions and low-energy effective models from electronic structure calculations Phys. Rev. B 70 195104
103. Kutepov A, Haule K, Savrasov S Y and Kotliar G 2010 Self-consistent GW determination of the interaction strength: application to the iron arsenide superconductors Phys. Rev. B 82 045105
104. Vaugier L, Jiang H and Biermann S 2012 Hubbard U and hund exchange J in transition metal oxides: screening versus localization trends from constrained random phase approximation Phys. Rev. B 86 165105
105. Aryasetiawan F and Gunnarsson O 1998 The GW method Rep. Prog. Phys. 61 237
106. Miyake T, Aryasetiawan F and Imada M 2009 Ab initio procedure for constructing effective models of correlated materials with entangled band structure Phys. Rev. B 80 155134
107. Haule K, Kirchner S, Kroha J and Wölfle P 2001 Anderson impurity model at finite coulomb interaction U: generalized noncrossing approximation Phys. Rev. B 64 155111
108. Grewe N and Keiter H 1981 Diagrammatic approach to the intermediate-valence compounds Phys. Rev. B 24 4420
109. Kuramoto Y 1983 Self-consistent perturbation theory for dynamics of valence fluctuations Z. Phys. B 53 37
110. Coleman P 1984 New approach to the mixed-valence problem Phys. Rev. B 29 3035
111. Gull E, Millis A J, Lichtenstein A I, Rubtsov A N, Troyer M and Werner P 2011 Continuous-time Monte Carlo methods for quantum impurity models Rev. Mod. Phys. 83 349
112. Bulla R, Costi T A and Pruschke Th 2008 Numerical renormalization group method for quantum impurity systems Rev. Mod. Phys. 80 3950
113. Rüegg A, Gull E, Fiete G A and Millis A J 2013 Sum rule violation in self-consistent hybridization expansions Phys. Rev. B 87 075124
114. Meir Y and Wingreen N S 1992 Landauer formula for the current through an interacting electron region Phys. Rev. Lett. 68 2512
115. Meir Y, Wingreen N S and Lee P A 1993 Low-temperature transport through a quantum dot: the Anderson model out of equilibrium Phys. Rev. Lett. 70 2601
116. Wingreen N S and Meir Y 1994 Anderson model out of equilibrium: noncrossing-approximation approach to transport through a quantum dot Phys. Rev. B 49 11040
117. Cohen G, Gull E, Reichman D R and Millis A J 2014 Green's functions from real-time bold-line Monte Carlo calculations: spectral properties of the nonequilibrium anderson impurity model Phys. Rev. Lett. 112 146802
118. Wahl P, Diekhöner L, Schneider M A, Vitali L, Wittich G and Kern K 2004 Kondo temperature of magnetic impurities at surfaces Phys. Rev. Lett. 93 176603
119. Neél N, Kröger J, Berndt R, Wehling T, Lichtenstein A and Katsnelson M I 2008 Controlling the Kondo effect in CoCun clusters atom by atom Phys. Rev. Lett. 101 266803
120. Vitali L, Ohmann R, Stepanow S, Gambardella P, Tao K, Huang R, Stepanyuk V, Bruno P and Kern K 2008 Kondo effect in single atom contacts: the importance of the atomic geometry Phys. Rev. Lett. 101 216802
121. Hay P J and Wadt W R 1985 Ab initio effective core potentials for molecular calculations - potentials for K to Au including the outermost core orbitals J. Chem. Phys. 82 299
122. Da Silva J, Schroeder K and Blügel S 2004 First-principles investigation of the multilayer relaxation of stepped Cu surfaces Phys. Rev. B 69 245411
123. Š Pick, Stepanyuk V, Baranov A, Hergert W and Bruno P 2003 Effect of atomic relaxations on magnetic properties of adatoms and small clusters Phys. Rev. B 68 104410
124. Noziéres Ph and Blandin A 1980 Kondo effect in real metals J. Phys. 41 193
125. Coleman P and Pépin C 2003 Singular Fermi liquid behavior in the underscreened Kondo model Phys. Rev. B 68 220405
126. Posazhennikova A, Bayani B and Coleman P 2007 Conductance of a spin-1 quantum dot: the two-stage Kondo effect Phys. Rev. B 75 245329
127. Surer B, Troyer M, Werner Ph, Wehling T O, Läuchli A M, Wilhelm A and Lichtenstein A I 2012 Multiorbital Kondo physics of Co in Cu hosts Phys. Rev. B 85 085114
128. Biermann S, Aryasetiawan F and Georges A 2003 First principles approach to the electronic structure of strongly correlated systems: combining GW with DMFT Phys. Rev. Lett. 90 086402
129. Taranto C, Kaltak M, Parragh N, Sangiovanni G, Kresse G, Toschi A and Held K 2013 Comparing quasiparticle GW+DMFT and LDA+DMFT for the test bed material SrVO3 Phys. Rev. B 88 165119
130. Hansmann P, Ayral T, Vaugier L, Werner P and Biermann S 2013 Long-range coulomb interactions in surface systems: a first-principles description within self-consistently combined GW and dynamical mean-field theory Phys. Rev. Lett. 110 166401