Electron transport through monovalent atomic wires

Lee, Y. J.; Brandbyge, Mads; Puska, Martti J.; Taylor, Jeremy; Stokbro, Kurt; Nieminen, R.M.

doi:10.1103/physrevb.69.125409

Cited by 131 publications

(134 citation statements)

References 21 publications

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“…However, also different ab initio approaches are known to give conflicting results [7]. In some calculations, the transmission has been found to oscillate also with the stretching of a wire with fixed N ch [12].…”

Section: Conductance Curves Of Linear Wiresmentioning

confidence: 99%

“…Point contacts formed from Gold (Au), Platinum (Pt), or Iridium (Ir) by one of the MCBJ or STM methods have the further interesting property of being able to sustain single-atom thick chains, so called atomic wires [3,4,5]. Following their discovery, a good amount of experimental [6,7] and theoretical [8,9,10,11,12,13] work has been carried out to further investigate the conduction properties of atomic wires. It is by now well established that the zerobias conductance of gold wires is close to one G 0 due to a single, almost fully open transmission channel at the Fermi energy [2,14,15,16].…”

Section: Introductionmentioning

confidence: 99%

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Electron-vibration interaction in transport through atomic gold wires

et al. 2005

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We calculate the effect of electron-vibration coupling on conduction through atomic gold wires, which was measured in the experiments of Agraït et al. [Phys. Rev. Lett. 88, 216803 (2002)]. The vibrational modes, the coupling constants, and the inelastic transport are all calculated using a tight-binding parametrization and the non-equilibrium Green function formalism. The electronvibration coupling gives rise to small drops in the conductance at voltages corresponding to energies of some of the vibrational modes. We study systematically how the position and height of these steps vary as a linear wire is stretched and more atoms are added to it, and find a good agreement with the experiments. We also consider two different types of geometries, which are found to yield qualitatively similar results. In contrast to previous calculations, we find that typically there are several close-lying drops due to different longitudinal modes. In the experiments, only a single drop is usually visible, but its width is too large to be accounted for by temperature. Therefore, to explain the experimental results, we find it necessary to introduce a finite broadening to the vibrational modes, which makes the separate drops merge into a single, wide one. In addition, we predict how the signatures of vibrational modes in the conductance curves differ between linear and zigzag-type wires.

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Section: Conductance Curves Of Linear Wiresmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Electron-vibration interaction in transport through atomic gold wires

et al. 2005

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“…The most popular is the approach combining density-functional theory (DFT) and NGF and known as DFT+NGF [246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268]. This method, however is not free from internal problems.…”

Section: Atomistic Transport Theorymentioning

confidence: 99%

Green Function Techniques in the Treatment of Quantum Transport at the Molecular Scale

Ryndyk

Gutiérrez²,

Song

2009

Springer Series in Chemical Physics

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The theoretical investigation of charge (and spin) transport at nanometer length scales requires the use of advanced and powerful techniques able to deal with the dynamical properties of the relevant physical systems, to explicitly include out-of-equilibrium situations typical for electrical/heat transport as well as to take into account interaction effects in a systematic way. Equilibrium Green function techniques and their extension to non-equilibrium situations via the Keldysh formalism build one of the pillars of current state-of-the-art approaches to quantum transport which have been implemented in both model Hamiltonian formulations and first-principle methodologies. In this chapter we offer a tutorial overview of the applications of Green functions to deal with some fundamental aspects of charge transport at the nanoscale, mainly focusing on applications to model Hamiltonian formulations.

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“…Such increase of G before the rupture reproduces STM transport measurements, 26 confirming the validity of our model, and reveals the possible improvement of electronic resonant conditions with strain, as predicted by previous numerical calculations. 5,26 Finally, the simulated conductance curve falls to 0 as the nanocontact breaks. In some cases ͑as those appearing in Fig.…”

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confidence: 99%

Ballistic resistivity in aluminum nanocontacts

et al. 2005

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We perform a representative series of semiclassical molecular dynamics simulations of aluminum nanocontact breakages, coupled to full quantum conductance calculations. This approach allows to obtain realistic conductance histograms of polyvalent species and understand the origin of their peaked structures. The results show that the conductance depends linearly on the contact minimum cross section for the geometrically favored nanocontact configurations. Valid in a broad range of conductance values, such relation suggests the definition of a transport parameter for the nanoscale, that represents the novel concept of ballistic resistivity. One of the major industrial challenges is to profit from some fascinating physical features present at the nanoscale. The production of dissipationless nanoswitches ͑or nanocontacts͒ is one of such attractive applications. 1 The inelastic electron mean free path is usually larger than nanocontact typical cross sections ͑of the order of few atoms in controlled experimets͒ even at room temperature, and, therefore, the electronic transport through these nanoconstrictions is expected to be ballistic. Nevertheless, the lack of knowledge of the real efficiency of this electronic ballistic/nondissipative transport limits future innovations.For contact sizes of the order of a few Fermi wavelengths F , well defined modes ͑channels͒ appear associated with the transversal confinement of electrons. For this situation, the conductance G is given by the Landauer formula G = G 0 ͚ n=1 N T n , where G 0 =2e 2 / h is the conductance quantum ͑e being the electron charge and h Planck's constant͒, T n is the transmission probability of the nth channel, and N is the number of propagating modes with energies below the Fermi energy. 2 It has been shown that the number of conducting channels is determined by the number of valence electrons of the respective chemical element. 3 For monovalent noble metals such as Cu, Ag and Au, the transmission probability T has been estimated to be approximately equal to 1 ͑i.e., each noble-metal atom contact contributes with G 0 to the conductance value 4,5 ͒. But for monovalent alkali metals or polyvalent chemical species, single-atom contact studies revealed that this channel transmittivity can have a result smaller than one. 3,6,7 Nowadays, there exist several experimental techniques to characterize the electronic transport through nanocontacts. Among them, the measurement of the conductance histogram during nanocontact breakages 8-10 is one of the most used. By putting in contact two opposite electrodes and then separating them, one observes a stepwise decrease in the electrical conductance ͑i.e., a conductance scan͒, until the breakpoint is reached. [11][12][13][14] It has been shown that each scan of the conductance dependence on the electrode retraction differs from one another, since the nanocontact structural evolutions during breakages are not identical. 15 Notwithstanding for fixed experimental parameter conditions ͑such as temperature and applied voltage...

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Electron transport through monovalent atomic wires

Cited by 131 publications

References 21 publications

Electron-vibration interaction in transport through atomic gold wires

Electron-vibration interaction in transport through atomic gold wires

Green Function Techniques in the Treatment of Quantum Transport at the Molecular Scale

Ballistic resistivity in aluminum nanocontacts

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