Electron Standing Wave Formation in Atomic Wires

Using the Landauer formulation of transport theory and tight binding models of the electronic structure, we study electron transport through atomic wires that form 1D constrictions between pairs of metallic nano-contacts. Our results are interpreted in terms of electron standing waves formed in the atomic wires due to interference of electron waves reflected at the ends of the atomic constrictions. We explore the influence of the chemistry of the atomic wire-metal contact interfaces on these standing waves and the associated transport resonances by considering two types of atomic wires: gold wires attached to gold contacts and carbon wires attached to gold contacts. We find that the conductance of the gold wires is roughly $1 G_0 = 2 e^2/h$ for the wire lengths studied, in agreement with experiments. By contrast, for the carbon wires the conductance is found to oscillate strongly as the number of atoms in the wire varies, the odd numbered chains being more conductive than the even numbered ones, in agreement with previous theoretical work that was based on a different model of the carbon wire and metal contacts.Comment: 14 pages, includes 6 figure

Quantum heat transfer through an atomic wire

We studied the phononic heat transfer through an atomic dielectric wire with both infinite and finite lengths by using a model Hamiltonian approach. At low temperature under ballistic transport, the thermal conductance contributed by each phonon branch of a uniform and harmonic chain cannot exceed the well-known value which depends linearly on temperature but is material independent. We predict that this ballistic thermal conductance will exhibit stepwise behavior as a function of temperature. By performing numerical calculations on a more realistic system, where a small atomic chain is placed between two reservoirs, we also found resonance modes, which should also lead to the stepwise behavior in the thermal conductance.Comment: 14 pages, 2 separate figure

Quantum point contact on graphite surface

The conductance through a quantum point contact created by a sharp and hard metal tip on the graphite surface has features which to our knowledge have not been encountered so far in metal contacts or in nanowires. In this paper we first investigate these features which emerge from the strongly directional bonding and electronic structure of graphite, and provide a theoretical understanding for the electronic conduction through quantum point contacts. Our study involves the molecular-dynamics simulations to reveal the variation of interlayer distances and atomic structure at the proximity of the contact that evolves by the tip pressing toward the surface. The effects of the elastic deformation on the electronic structure, state density at the Fermi level, and crystal potential are analyzed by performing self-consistent-field pseudopotential calculations within the local-density approximation. It is found that the metallicity of graphite increases under the uniaxial compressive strain perpendicular to the basal plane. The quantum point contact is modeled by a constriction with a realistic potential. The conductance is calculated by representing the current transporting states in Laue representation, and the variation of conductance with the evolution of contact is explained by taking the characteristic features of graphite into account. It is shown that the sequential puncturing of the layers characterizes the conductance.Comment: LaTeX, 11 pages, 9 figures (included), to be published in Phys. Rev. B, tentatively scheduled for 15 September 1998 (Volume 58, Number 12

Resonant transmission through an open quantum dot

We have measured the low-temperature transport properties of a quantum dot formed in a one-dimensional channel. In zero magnetic field this device shows quantized ballistic conductance plateaus with resonant tunneling peaks in each transition region between plateaus. Studies of this structure as a function of applied perpendicular magnetic field and source-drain bias indicate that resonant structure deriving from tightly bound states is split by Coulomb charging at zero magnetic field.Comment: To be published in Phys. Rev. B (1997). 8 LaTex pages with 5 figure

Conductance and density of states as the Kramers-Kronig dispersion relation

By applying the Kramers-Kronig dispersion relation to the transmission amplitude a direct connection of the conductance with the density of states is given in quantum scattering systems connected to two one-channel leads. Using this method we show that in the Fano resonance the peak position of the density of states is generally different from the position of the corresponding conductance peak, whereas in the Breit-Wigner resonance those peak positions coincide. The lineshapes of the density of states are well described by a Lorentz type in the both resonances. These results are verified by another approach using a specific form of the scattering matrix to describe scattering resonances.Comment: 9 pages, 4 figure

Coherent quantum transport in narrow constrictions in the presence of a finite-range longitudinally polarized time-dependent field

We have studied the quantum transport in a narrow constriction acted upon by a finite-range longitudinally polarized time-dependent electric field. The electric field induces coherent inelastic scatterings which involve both intra-subband and inter-sideband transitions. Subsequently, the dc conductance G is found to exhibit suppressed features. These features are recognized as the quasi-bound-state (QBS) features which are associated with electrons making transitions to the vicinity of a subband bottom, of which the density of states is singular. Having valley-like instead of dip-like structures, these QBS features are different from the G characteristics for constrictions acted upon by a finite-range time-modulated potential. In addition, the subband bottoms in the time-dependent electric field region are shifted upward by an energy proportional to the square of the electric field and inversely proportional to the square of the frequency. This effective potential barrier is originated from the square of the vector potential and it leads to the interesting field-sensitive QBS features. An experimental set-up is proposed for the observation of these features.Comment: 8 pages, 4 figure

State Orthogonalization by Building a Hilbert Space: A New Approach to Electronic Quantum Transport in Molecular Wires

Quantum descriptions of many complex systems are formulated most naturally in bases of states that are not mutually orthogonal. We introduce a general and powerful yet simple approach that facilitates solving such models exactly by embedding the non-orthogonal states in a new Hilbert space in which they are by definition mutually orthogonal. This novel approach is applied to electronic transport in molecular quantum wires and is used to predict conductance antiresonances of a new type that arise solely out of the non-orthogonality of the local orbitals on different sites of the wire.Comment: 4 pages 1 figur