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Published by: api-3776319 on Oct 16, 2008
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Our system consists of the device or scatterer coupled to (two or more) external reservoirs, or contacts, through leads.

The device is only defined as ’the region through which the electrons cannot pass freely’, as opposed to the leads. In practice, it is much smaller than the leads. It is thus commonly assumed that the leads are semi-infinite waveguides of appropriate dimension, with a separable potential of the form V (x, y, z) = Vx (x) + Vy (y) + Vz (z), (1) where Vx (x) = const. and Vtr (y, z) = Vy (y) + Vz (z) is the transverse confining potential. Meanwhile, the scatterer is the only region with, in general, a non-trivial potential. See fig. 1. Let us describe the scattering problem according to Supriyo Datta [1]. We are interested in transmission probabitily from one lead into another. This is given by the transmission function from lead p to ¯ ¯ lead q: Tq←p ≡ Tqp . Suppose we have a probability current jp (due to a plane wave) in the lead p incident on the scatterer, an outgoing (transmitted) current in the lead q and a reflected current in the lead p. The transmission function is then defined as jq ¯ Tqp = . jp (2)

It can be obtained from the scattering matrix, often referred to as the S-matrix. We define Aq Sqp = (3) Ap where Ap and Aq denote the amplitudes in leads p and q, respectively. Thus, if the waves: incoming, transmitted and reflected, far from the scatterer, are plane waves, we have jp,q = vp,q |Ap,q |2 . All other forms of waves can be decomposed into series of plane waves. It is now convenient to define v q Aq Sqp = . (4) v p Ap As a result, ¯ Tqp = |Sqp |. (5) We may view Sqp as the response at the lead q due to a unit excitation in the lead p. In this work, we will apply the Green’s function formalism. 1

The Green’s function G(x, x’) can be seen as the response at any given space point x due to a unit excitation at point x’.

Suppose we have a response R related to the excitation (source) S by a diferential operator Dop : Dop R = S If Dop is reversible, ve can solve eq. (6) for R:
−1 R = Dop S ≡ GS,



which defines the Green’s function:
−1 G := Dop .


The problem of electronic motion can be formulated using the “inhomogenous Schrödinger’s equation” [E − Hop ]Ψ = S, (9)

where E is the particle’s energy; Hop the Hamiltonian operator of the system; Ψ the wavefunction of the particle; S the excitation term (which belongs to the same Hilbert space as Ψ does). According to our prescription, G = [E − Hop ]−1 . (10)

Retarded and advanced Green’s functions.

The inverse of a differential operator is not unique until we specify the boundary conditions. In particular, this is the case of the Green’s function, in which two popular choices lead to retarded and advanced Green’s functions. Consider a simple example of a one-dimensional infinite wire with constant potential V (x) ≡ V . Eq. (10) takes the form G= E−V + 2 ∂2 2m ∂x2
2 −1


In other words, the Green’s function is a solution to E − V (x) + ∂2 G(x, x ) = δ(x − x). 2m ∂x2


In comparison, the Schrödinger equation E − V (x) + ∂2 G(x, x ) = 0. 2m ∂x2

only lacks the source term on the right hand side. As stated above, G(x, x ) is ’the wavefunction arising at x due to a unit excitation at x ’. In this case, we expect to see two plane waves propagating outwards from the source located at x . G(x, x ) = where k= 2m(E − V )

A− exp(ik(x − x )), x < x A+ exp(ik(x − x )), x > x





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