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# Even-odd parity effects in conductance and shot noise of metal-atomic wire-metal(superconducting) junctions

## I Introduction

Electron transport through an atomic wire is realized in scanning tunneling microscope(STM) experimentsn783 ; n780  and break junctionsbreak . An array of quantum dotsqdots  can be considered as an artificial atomic wire. In the STM experiments, a true atomic wire was realized as the dipped gold STM tip is slowly retracted from the Au substrate. Just before breaking, the metallic contacts become thinner down to one atom wide and consisting of a few bridging atoms. Yanson and othersn783  succeeded in forming chains of gold atoms up to seven atoms long. The observed conductancen783 ; n780 ; spain1  stayed close to one unit of the conductance quantum before breaking.

A quantum dot is a collection of electrons within a small space and can be considered as an artificial atom. Since electrons are confined to the small region, electrons experience the strong Coulomb repulsion and their energy level spectrum is discrete. Like electrons in atoms, the charge and spin of electrons are quantized in quantum dots. In contrast to the atoms in the periodic table, it is easy to control the energy level spacing, the strength of Coulomb interaction, the number of electrons (charge), spin, etc in quantum dots. When quantum dots are arranged as a linear chain, the system can be considered as an “atomic” wire. Some I-V curves have been measured in an array of quantum dots. The splitting of the Coulomb peaksqdots  was observed in the conductance when the interdot tunneling rate is strong compared with the coupling to external electrodes.

In this paper, we study the conductance and shot noise in transport through an atomic wire in a two termial configuration. The atomic wire in our study consists of the monovalent atoms like Na, Au, Ag, Cu, etc. and is modeled by a single orbital tight-binding Hamiltonian(see Fig. 1.) When two metallic leads, connected to the atomic wire, are both normal, we study the dependence of linear response conductance and shot noise on the number of atoms in the atomic chain. When one lead is normal and the other is superconducting, the dependence of the Andreev conductance on the number of atoms in the chain is studied. Our discussion is confined to the linear response regime or to the case of weak source-drain bias voltage.

The even-odd behavior of the linear response conductance or oscillation of the conductance as a function of the number of atoms in the atomic wire was theoretically studied using ab initio calculationslang ; kaist . In heterogeneous carbon atomic wireslang  where the carbon atomic wires are connected to two metal electrodes, the linear response conductance is found to be oscillating as a function of the number of C atoms in the atomic wire. The conductance is smaller than the conductance quantum $`G_Q=2e^2/h`$ and is higher in the odd-numbered atomic wires than in the even-numbered systems. On the other hand, the conductance is very close to $`G_Q`$ in the homogeneous sodium atomic wirekaist  when the number of atoms in the wire is odd. In general, the conductance is higher for the atomic wire with an odd number of atoms than with an even number of atoms. This even-odd parity effect in the conductance can be understood based upon the tight-binding Hamiltonian tight ; condmat  for the atomic wire. In addition to reproducing the even-odd behavior of the conductance in the metal-atomic wire-metal junction, we also find the same oscillation in the Andreev conductance as a function of the number of atoms in the atomic wire for the metal-atomic wire-superconducting junctions. When the number of sites ($`N`$) is odd and the atomic wire is mirror symmetric with respect to the center of the atomic wire, the conductance does not depend on the details of the hopping matrices in the atomic wire, but is solely determined by the coupling strength to the two leads. When $`N`$ is even, the conductance is sensitive to the values of the hopping matrices.

In recent STM experiments of gold nanocontactsspain1 , a small variation of conductance within the region of a unit conductance quantum was observed (Fig. 1a of referencespain1 ) as the STM tip is stretched before breaking. Since the conductance is close to the unit conductance quantum, the gold chain is one atom thick. A small variation but abrupt jump in the conductance might originate from an addition of an extra gold atom to the chain. That is, the observed conductance variation may be a signature of the even-odd parity effects in the atomic wire.

This paper is organized as follows. In Sec. II, we study the transport through multi-sites which are connected to the two normal metallic leads. We consider the normal-superconducting junctions passing through the multi-sites in Sec. III. Two sections are the separate works and can be read independently. Our study is summarized in Sec. IV.

## II  Normal-normal metallic(N-N) junctions connected by multi-sites

In this section we study the current and its noise in the transport through multi-resonant sites in a two-terminal configuration where two leads are in the normal metallic state. The formalism is most conveniently simplified using the matrix notations. The current is given in a well-known Landauer-Büttiker form landauer ; buttiker  and the shot noise is also expressed in the familiar binomial formshotnoise  except for some special cases.

Applying the formalism to the serial multi-site system or the atomic wire connected to two metallic leads, we give a simple explanation of the even-odd behavior in the transmission probability at the Fermi energy or linear response conductance which was reported in the recent theoretical workslang ; kaist . In a mirror symmetric atomic wire, the transmission probability at the Fermi energy takes the same value which depends only on the coupling strength to the two leads, when the number of sites is odd. On the other hand, for the system with an even number of sites, the transmission probability depends on the detailed values of the hopping matrices between neighboring sites. This even-odd behavior can be understood in terms of the level-splitting in quantum physics and the particle-hole symmetry in the energy spectrum when all the energy levels of atoms lie at the Fermi energy. We also find that the shot noise in the transport through multi-site system is oscillating as a function of the number of atoms in the atomic wire.

The multi-site system made of monovalent atoms (Na, Au, Ag, Cu) can be described by the model Hamiltonian,

$`H_{cb}`$ $`=`$ $`{\displaystyle \underset{p=L,R}{}}{\displaystyle \underset{k}{}}ϵ_{pk}c_{pk}^{}c_{pk},`$ (1)
$`H_d`$ $`=`$ $`{\displaystyle \underset{i=1}{\overset{N}{}}}E_id_i^{}d_i+{\displaystyle \underset{ij}{}}W_{ij}d_i^{}d_j,`$ (2)
$`H_1`$ $`=`$ $`{\displaystyle \underset{pk}{}}{\displaystyle \underset{i}{}}\left[V_{pi}c_{pk}^{}d_i+V_{ip}d_i^{}c_{pk}\right].`$ (3)
Since the electron spin does not play any role in the N-N junctions, the spin index will be suppressed in this section. Electrons can flow from one lead to the other one through all the sites when a finite source-drain voltage is applied. All the sites are connected to each other via tunneling. The serial multi-site model is recovered when $`W_{ij}=0`$ unless $`j=i\pm 1`$ and $`V_{iL}=V_L\delta _{i,1}`$ and $`V_{iR}=V_R\delta _{i,N}`$. The algebra is most conveniently simplified and becomes compact when the Hamiltonian is written in a matrix form by introducing

$`\mathrm{\Psi }_d^{}`$ $`=`$ $`\left(\begin{array}{cccc}d_1^{}& d_2^{}& \mathrm{}& d_N^{}\end{array}\right),`$ (4)
$`V_p^{}`$ $`=`$ $`\left(\begin{array}{cccc}V_{p1}& V_{p2}& \mathrm{}& V_{pN}\end{array}\right),`$ (5)
and $`H_{d,ii}=E_i,H_{d,ij}=W_{ij}`$. With these notations, the model Hamiltonian becomes

$`H_d`$ $`=`$ $`\mathrm{\Psi }_d^{}H_d\mathrm{\Phi }_d,`$ (6)
$`H_1`$ $`=`$ $`{\displaystyle \underset{pk}{}}\left[c_{pk}^{}V_p^{}\mathrm{\Psi }_d^{}+\mathrm{\Psi }_d^{}V_pc_{pk}\right].`$ (7)
### II.1 Current and shot noise

The current operator which is defined as the variation per unit time of electron charges in the left or right lead can be written in a matrix form as

$`\widehat{I}_p`$ $`=`$ $`{\displaystyle \frac{e}{i\mathrm{}}}[\widehat{N}_p,H]={\displaystyle \frac{e}{i\mathrm{}}}{\displaystyle \underset{k}{}}\left[c_{pk}^{}V_p^{}\mathrm{\Psi }_d\mathrm{\Psi }_d^{}V_pc_{pk}\right].`$ (8)
After thermal averaging the current operator, current is written in terms of the mixed Green’s function out of equilibrium.

$`I_p`$ $`=`$ $`2e{\displaystyle \underset{k}{}}\text{Im}\text{Tr}G_{dp}^<(t,kt)V_p^{},`$ (9)
$`i\mathrm{}G_{dp}(t,kt^{})`$ $`=`$ $`T_c\mathrm{\Psi }_d(t)c_{pk}^{}(t^{}).`$ (10)
Here $`T_c`$ means contour-ordering where the contour encloses the real-time axiskeldysh ; langreth . Using the Dyson equation for the mixed Green’s function $`G_{dp}`$ and the Green’s functions of two leads, the above expression of current is reduced to a simple compact Landauer-Büttiker formlandauer ; buttiker .

$`I_L`$ $`=`$ $`{\displaystyle \frac{2e}{h}}{\displaystyle 𝑑ϵT(ϵ)[f_R(ϵ)f_L(ϵ)]},`$ (11)
$`T(ϵ)`$ $`=`$ $`4\text{Re}\text{Tr}[\mathrm{\Gamma }_LD^r(ϵ)\mathrm{\Gamma }_RD^a(ϵ)].`$ (12)
The factor $`2`$ is recovered in $`I_L`$ to take into account two directions of an electron spin. $`\mathrm{\Gamma }_p=\pi N_pV_pV_p^{}(p=L,R)`$ is the linewidth matrix. $`D^{r,a}`$ is the retarded (advanced) part of Green’s function of the multi-site system which is defined by

$`i\mathrm{}D(t,t^{})`$ $`=`$ $`T_c\mathrm{\Psi }_d(t)\mathrm{\Psi }_d^{}(t^{}).`$ (13)
$`f_p(p=L,R)`$ is the Fermi-Dirac thermal distribution function in the left and right leads.

The current noise is defined as the current-current correlation function.

$`S(t,t^{})`$ $`=`$ $`\delta \widehat{I}(t)\delta \widehat{I}(t^{})+\delta \widehat{I}(t^{})\delta \widehat{I}(t).`$ (14)
Here $`\delta \widehat{I}(t)=\widehat{I}(t)\widehat{I}(t)`$ is the current fluctuation operator. To compute the current noise, we introduce the current Green’s function,

$`i\mathrm{}G_{II}(t,t^{})`$ $`=`$ $`T_c\delta \widehat{I}(t)\delta \widehat{I}(t^{}).`$ (15)
Using the greater and lesser current Green’s functions, $`G_{II}^>(t,t^{})=\delta \widehat{I}(t)\delta \widehat{I}(t^{})`$ and $`G_{II}^<(t,t^{})=\delta \widehat{I}(t^{})\delta \widehat{I}(t)`$, the current noise can be written as

$`S(t,t^{})`$ $`=`$ $`\mathrm{}G_{II}^>(t,t^{})\mathrm{}G_{II}^<(t^{},t).`$ (16)
Since $`G_{II}^>(t,t^{})=G_{II}^<(t^{},t)`$, calculation of only the lesser current Green’s function is needed to find the current noise. For the noninteracting electrons in the multi-site system, there are only six Feynman diagrams, as shown in Fig. 2, contributing to the current noise. Detailed calculations of each diagram are described in the Appendix A. The current noise expression is given by the equation,

$`S_0`$ $`=`$ $`{\displaystyle \frac{4e^2}{h}}{\displaystyle 𝑑ϵ[f_L\overline{f}_L+f_R\overline{f}_R]\text{Tr}𝐓^2}`$ (17)
$`+{\displaystyle \frac{4e^2}{h}}{\displaystyle 𝑑ϵ[f_L\overline{f}_R+\overline{f}_Lf_R]\left[\text{Tr}𝐓\text{Tr}𝐓^2\right]}.`$
Additional factor $`2`$ is multiplied to get the spinful result of $`S_0`$. Here $`𝐓=4\mathrm{\Gamma }_LD^r\mathrm{\Gamma }_RD^a`$ and $`f_p(p=L,R)`$ is the Fermi-Dirac thermal function in the left and right electrodes and $`\overline{f}_p=1f_p`$. As expected, the current noise $`S_0`$ is symmetrical in the lead indices $`L`$ and $`R`$. In the expression of current, the transmission probability $`T(ϵ)`$ is defined as $`T(ϵ)=\text{Tr}𝐓`$. Manipulating the thermal functions, we can rewrite the expression of $`S_0`$ as

$`S_0`$ $`=`$ $`{\displaystyle \frac{4e^2}{h}}{\displaystyle 𝑑ϵ[f_L\overline{f}_L+f_R\overline{f}_R]T(ϵ)}`$ (18)
$`+{\displaystyle \frac{4e^2}{h}}{\displaystyle 𝑑ϵ[f_Lf_R]^2\text{Tr}\left\{𝐓(ϵ)[𝐓(ϵ)]^2\right\}}.`$
The first line is the thermal or Johnson noise and remains finite at nonzero temperature. The second line is nonzero only out of equilibrium and is the so-called shot noise deriving from the discreteness of electron’s charge. We note that the integrand in the second line is simplified to the familiar binomial expressionshotnoise  $`T(ϵ)[1T(ϵ)]`$ except when both $`\text{det}\mathrm{\Gamma }_L0`$ and $`\text{det}\mathrm{\Gamma }_R0`$. This point can be easily proved by noting that $`𝐓`$ and $`𝐓^2`$ can be diagonalized at the same time and the trace is a sum of diagonal elements. Only one diagonal element is non-zero after diagonalization and all the others are zero. As concrete examples, the familiar binomial expression of $`S_0`$ is obtained for the two-site or the serial multi-site systems. Note that for a $`2\times 2`$ matrix $`A`$ we have the identity

$`\text{Tr}A^2`$ $`=`$ $`[\text{Tr}A]^22\text{det}A.`$ (19)
However, $`\text{det}𝐓=0`$ since $`\text{det}𝚪_L=0=\text{det}𝚪_R`$. That is, the current noise for the two-site system is reduced to the familiar binomial expression. There are exceptional casesutah  of two-site system for which $`\text{det}𝚪_L0\text{det}𝚪_R`$. In this case, the familiar binomial expression of the shot noise is not recovered.

### II.2 Atomic wire: serial multi-sites

In this section, we apply the formalism of the previous section to the metal-atomic wire-metal junctions for which the atomic wire is modeled by the tight-binding Hamiltonian. In a serial configuration of multi-sites, the hopping matrices are non-zero only between two neighboring sites,

$`W_{ij}`$ $`=`$ $`t_i\delta _{i+1,j}+t_j^{}\delta _{i,j+1}.`$ (20)
Since only the left (right)-most site is connected to the left (right) lead, the linewidth matrices are simplified as

$`\mathrm{\Gamma }_{L,ij}`$ $`=`$ $`\mathrm{\Gamma }_L\delta _{i,1}\delta _{j,1},`$ (21)
$`\mathrm{\Gamma }_{R,ij}`$ $`=`$ $`\mathrm{\Gamma }_R\delta _{i,N}\delta _{j,N}.`$ (22)
Under this condition, the transmission probability is given by the expression,

$`T(ϵ)`$ $`=`$ $`4\text{Tr}\mathrm{\Gamma }_LD^r\mathrm{\Gamma }_RD^a=4\mathrm{\Gamma }_L\mathrm{\Gamma }_R|D_{1N}^r(ϵ)|^2.`$ (23)
Here $`D_{1N}^r`$ is the retarded part of the Green’s function defined by

$`i\mathrm{}D_{1N}(t,t^{})`$ $`=`$ $`T_cd_1(t)d_N^{}(t^{}),`$ (24)
and is given by the $`(1,N)`$ element of $`D^r(ϵ)=[ϵH_d+i\mathrm{\Gamma }]^1`$. Here $`\mathrm{\Gamma }=\mathrm{\Gamma }_L+\mathrm{\Gamma }_R`$ is the total linewidth matrix. Using the cofactor of the matrix, we find $`D_{1N}^r`$,

$`D_{1N}^r(ϵ)`$ $`=`$ $`[ϵH_d+i\mathrm{\Gamma }]_{1N}^1`$ (25)
$`=`$ $`{\displaystyle \frac{t_1t_2\mathrm{}t_{N1}}{Z_N(ϵ)}},`$
$`Z_N(ϵ)`$ $`=`$ $`\text{det}[ϵH_d+i\mathrm{\Gamma }].`$ (26)
The determinant $`Z_N`$ is calculated iteratively.

Consider the case of $`E_i=0`$ for all $`i=1,2,\mathrm{},N`$ and calculate the transmission probability at the Fermi energy. This particle-hole symmetric energy structure seems to be realized in the ab initio calculation of the homogeneous sodium atomic wirekaist . Depending on the parity of the number of sites, the determinant takes on different forms,

$`Z_{2N}(0)`$ $`=`$ $`(1)^N\mathrm{\Gamma }_L\mathrm{\Gamma }_R|t_2t_4\mathrm{}t_{2N2}|^2`$ (27)
$`+(1)^N|t_1t_3\mathrm{}t_{2N1}|^2,`$
$`Z_{2N+1}(0)`$ $`=`$ $`i(1)^N\mathrm{\Gamma }_R|t_1t_3\mathrm{}t_{2N1}|^2`$ (28)
$`+i(1)^N\mathrm{\Gamma }_L|t_2t_4\mathrm{}t_{2N}|^2.`$
Accordingly, the transmission probability has the even-odd parity dependence:

$`T_{2N}(0)`$ $`=`$ $`{\displaystyle \frac{4\mathrm{\Gamma }_L\mathrm{\Gamma }_R|t_1t_2\mathrm{}t_{2N1}|^2}{[\mathrm{\Gamma }_L\mathrm{\Gamma }_R|t_2t_4\mathrm{}t_{2N2}|^2+|t_1t_3\mathrm{}t_{2N1}|^2]^2}},`$ (29)
$`T_2(0)`$ $`=`$ $`{\displaystyle \frac{4\mathrm{\Gamma }_L\mathrm{\Gamma }_R|t_1|^2}{[\mathrm{\Gamma }_L\mathrm{\Gamma }_R+|t_1|^2]^2}},`$ (30)
and

$`T_{2N+1}(0)`$ $`=`$ $`{\displaystyle \frac{4\mathrm{\Gamma }_L\mathrm{\Gamma }_R|t_1t_2\mathrm{}t_{2N}|^2}{[\mathrm{\Gamma }_L|t_2t_4\mathrm{}t_{2N}|^2+\mathrm{\Gamma }_R|t_1t_3\mathrm{}t_{2N1}|^2]^2}},`$ (31)
$`T_1(0)`$ $`=`$ $`{\displaystyle \frac{4\mathrm{\Gamma }_L\mathrm{\Gamma }_R}{[\mathrm{\Gamma }_L+\mathrm{\Gamma }_R]^2}}.`$ (32)
The conditions of perfect transmission can be readily found from the above equations.

When the hopping matrices are mirror symmetric with respect to the the center of the atomic wire, the above expression of $`T_N(0)`$ for odd $`N`$ is further simplified.

$`T_{2N+1}(0)`$ $`=`$ $`{\displaystyle \frac{4\mathrm{\Gamma }_L\mathrm{\Gamma }_R}{[\mathrm{\Gamma }_L+\mathrm{\Gamma }_R]^2}}.`$ (33)
Note that this value does not depend on the detailed values of the hopping matrices between neighboring sites. On the other hand, the transmission probability $`T_N(0)`$ for even $`N`$ depends on the detailed values of hopping matrices.

When the hopping matrices between neighboring sites are all equal, $`t_i=t`$ for all $`i`$’s, the transmission probability $`T_N(0)`$ is further simplified to

$`T_{2N}(0)`$ $`=`$ $`{\displaystyle \frac{4\mathrm{\Gamma }_L\mathrm{\Gamma }_Rt^2}{[t^2+\mathrm{\Gamma }_L\mathrm{\Gamma }_R]^2}},`$ (34)
$`T_{2N+1}(0)`$ $`=`$ $`{\displaystyle \frac{4\mathrm{\Gamma }_L\mathrm{\Gamma }_R}{[\mathrm{\Gamma }_L+\mathrm{\Gamma }_R]^2}}.`$ (35)
The transmission probability at the Fermi energy in the even-numbered atomic wire still depends on the hopping matrix. Perfect transmission is achieved when $`\mathrm{\Gamma }_L=\mathrm{\Gamma }_R`$ in the odd-numbered atomic wire, and when $`t^2=\mathrm{\Gamma }_L\mathrm{\Gamma }_R`$ in the even-numbered atomic wire.

The even-odd parity behavior of the transmission probability at the Fermi energy is a consequence of the energy level splitting in quantum physics and the particle-hole symmetry of atomic energy levels. In the particle-hole symmetric case, all the atomic energy levels lie at the Fermi energy ($`E_i=0`$) when the hopping between atoms and the coupling to the leads are turned off. When hopping between neighboring atoms in the atomic wire is turned on, the degeneracy in atomic energy levels is lifted and the energy level structure still keeps the particle-hole symmetry (see the Appendix B.) Note that the values of $`t_i`$’s have no influence on the particle-hole symmetry of split atomic energy levels.

In the odd-numbered atomic wire, one level always lies at the Fermi energy and all others are distributed symmetrically with respect to the Fermi energy($`E_F`$). Note that $`Z_{2N+1}(0)`$ is equal to $`0`$ when $`\mathrm{\Gamma }_{L,R}=0`$. This vanishing determinant means that at least one energy level lies at $`E_F`$. Since no degeneracy remains in the presence of hopping between atomic sites, only one level is located at the Fermi energy. When the coupling to external leads is turned on, the discrete energy levels become broadened. The transmission probability $`T_N(ϵ)`$ for odd $`N`$ is always peaked at $`ϵ=0`$ or the Fermi energy.

On the other hand, all energy levels are distributed symmetrically with respect to the Fermi energy without any level at $`E_F`$ for the even-numbered atomic wires. Since $`Z_{2N}(0)`$ is not equal to $`0`$ when $`\mathrm{\Gamma }_{L,R}=0`$, the degeneracy-lifted atomic energy levels cannot lie at the Fermi energy in the even-numbered atomic wire. Though no energy level is present at the Fermi energy for the even-numbered atomic wire, either a dip or a peak in $`T_N(ϵ)`$ for even $`N`$ is possible at the Fermi energy $`ϵ=0`$ when $`\mathrm{\Gamma }_{L,R}0`$, depending on the relative magnitudes of the hopping integral (level-splitting) in the atomic wire and the coupling strength (linewidth) to the leads. When $`t_i=t`$ for all $`i`$’s and $`\mathrm{\Gamma }_L=\mathrm{\Gamma }_R`$, the transmission probability is dipped(peaked) at the Fermi energy($`ϵ=0`$) when $`t>()\mathrm{\Gamma }_{L,R}`$, respectively.

To illustrate the even-odd parity dependence of the transmission probability, $`T_N(ϵ)`$ is displayed in Fig. 3 for differing $`N`$’s (the number of atoms in the atomic wire). To reproduce the results of the ab initio calculationslang ; kaist , model parameters are chosen such that $`E_i=0`$ for all sites and all tight-binding hopping matrices are equal, $`t_i=t`$. For typical metals, $`t`$ is of the order of 1eV. Furthermore, the bonding in the gold atomic wire is almost two times stronger than in the bulkspain1 . To simulate the homogeneous monovalent atomic wires (Au, Na, Ag, Cu), we take some intermediate value of $`\mathrm{\Gamma }_{L,R}/t=0.7`$ in Fig. 3. It is a reasonable approximation to assume that the bonding between the atom in the atomic wire and the atom in the leads is intermediate compared to the bonding in the chain or in the bulk. Clearly, $`T(ϵ)`$ is peaked at the Fermi energy in the odd-numbered atomic wires and is suppressed at $`ϵ=0`$ in the even-numbered atomic wires. The number of peaks in $`T(ϵ)`$ agrees with the number of atoms in the atomic wire.

Sharp asperity at the STP tip seems to be necessary for the conductance quantization according to recent numerical worksspain2 . In our approach, the blunt STM tip can be simulated by increasing the coupling strength between the electrodes and the atomic wire. Note that the left (right)-most atom in the chain is coupled to more atoms in the leads for blunt tips than for sharp tips. The results for $`\mathrm{\Gamma }_{L,R}/t=1.2`$ are displayed in Fig. 4. Though the spectral shape of $`T_N(ϵ)`$ is broadened compared to Fig. 3, the even-odd parity effects persist in this case, too. Note that the dip of $`T_{2N}(ϵ)`$ at the Fermi energy for $`t>\mathrm{\Gamma }_{L,R}`$ is transformed into a peak when $`t\mathrm{\Gamma }_{L,R}`$.

In the heterogeneous carbon atomic wireslang , charge transfer occurs from the metallic electrode into the carbon chain, and a Schottky-like barrier is formed between the electrodes and the carbon chain. Due to the Schottky-like barrier, the coupling strength between the electrodes and the chain is weaker than in the homogeneous systems. The authors suggest that the reduced transmission probability, $`T(0)<1`$, is a result of the higher barrier between the chain and the leads. Higher barrier or weaker coupling leads to sharper line shape in the transmission probability. We would like to propose a different interpretation. As long as the couplings to two electrodes are symmetrical and all the hopping matrices are the same, the broken particle-hole symmetry in the energy levels of atoms in the chain can be the reason for the reduced $`T(0)<1`$. The doped excess charge is not distributed uniformly over C atoms in the chainlang . The assumption of $`E_i=0`$ for all atomic sites seems to be violated. According to the Friedel sum rulefriedel , excess (depleted) charges will shift downward (upward) the energy levels $`E_i`$ of atoms in the chain. Broken particle-hole symmetry in the energy structure leads to reduced transmission probability at the Fermi energy in the tight-binding Hamiltonian approach.

We can also study the effects of disorder in the hopping matrices in the atomic wire on the transmission probability. While retracting the STM tip from the sample, atomic rearrangements occur according to molecular dynamics simulationsspain1 . Some randomness in the bonding between neighboring atoms might be present. To simulate this situation, we introduce the disorder in the magnitude of $`t`$’s such that $`t_i=t(1+\delta _i)`$ with some randomness $`\delta _i`$. Typical results of $`T(ϵ)`$ with disordered $`t_i`$’s with $`|\delta _i|0.2`$ are displayed in Fig. 5. Even in the presence of disorder in the hopping matrices, the even-odd parity behavior may persist as far as the disorder is not strong and the coupling to the leads is not close to the values of hopping matrices.

We predict that the shot noise also displays the even-odd behavior depending on the number of atoms in the atomic wire. First note that $`\text{Tr}𝐓^2=[T(ϵ)]^2`$ due to the simple structure of the linewidth matrices. Hence the shot noise is given by the familiar binomial expressionshotnoise  and at zero temperature by

$`S_0`$ $`=`$ $`{\displaystyle \frac{4e^2}{h}}{\displaystyle _{\mu _R}^{\mu _L}}𝑑ϵT(ϵ)[1T(ϵ)].`$ (36)
When the source-drain bias voltage is small such that the transmission probability does not change much over the energy $`eV=\mu _L\mu _R`$ near the Fermi energy, the shot noise can be approximated as $`S_0=(4e^2/h)T(0)[1T(0)]eV`$. In the homogeneous sodium atomic wirekaist , the transmission probability was found to be very close to unity when the number of atoms is odd. On the other hand, the transmission probability is smaller than unity when the number of atoms is even. We conclude that the shot noise at low source-drain bias voltages is larger in the even-numbered atomic wires than in the odd-numbered atomic wires.

## III  Normal-superconducting junctions connected by multi-sites

In this section, we study the I-V curves in the normal-superconducting(N-S) junctions connected by multi-sites in between. The left lead is a normal metal and the right lead is assumed to be the simple BCS $`s`$-wave superconductors with the constant energy gap. In our simple approach, the energy gap in the superconducting lead is assumed to be constant and not degraded near the junction by the atomic wire. Local density of states (DOS) at the atomic sites is modified by the superconducting energy gap of the right lead and its structure depends on the parity in the number of atoms in the atomic wire. In addition, the DOS structure takes different shapes depending on the atom’s position in the chain. As in the N-N junctions connected by an atomic wire, the Andreev conductance shows the even-odd parity behavior.

To describe the superconducting state, it is convenient to use the Nambu spinor notation. The two leads are described by the Hamiltonian,

$`H_{cb}`$ $`=`$ $`{\displaystyle \underset{p=L,R}{}}{\displaystyle \underset{k}{}}\mathrm{\Psi }_{pk}^{}E_{pk}\mathrm{\Psi }_{pk},`$ (37)
$`E_{Lk}`$ $`=`$ $`\left(\begin{array}{cc}ϵ_{Lk}& 0\\ 0& ϵ_{Lk}\end{array}\right),E_{Rk}=\left(\begin{array}{cc}ϵ_{Rk}& \mathrm{\Delta }_R\\ \mathrm{\Delta }_R^{}& ϵ_{Rk}\end{array}\right),`$ (38)
$`\mathrm{\Psi }_{pk}`$ $`=`$ $`\left(\begin{array}{c}c_{pk}\\ c_{pk}^{}\end{array}\right).`$ (39)
Here $`ϵ_{pk}`$ is the energy dispersion in the left ($`p=L`$) and right ($`p=R`$) leads and $`\mathrm{\Delta }_R`$ is the energy gap in the right superconducting lead. Since the phase of the energy gap $`\mathrm{\Delta }_R`$ in the N-S junction does not play any role, $`\mathrm{\Delta }_R`$ is taken to be real. The Hamiltonian of the multi-sites is also written using the Nambu spinor notation as

$`H_d`$ $`=`$ $`{\displaystyle \underset{i}{}}\mathrm{\Psi }_{di}^{}\left(\begin{array}{cc}E_i& 0\\ 0& E_i\end{array}\right)\mathrm{\Psi }_{di}`$ (40)
$`+{\displaystyle \underset{ij}{}}\mathrm{\Psi }_{di}^{}\left(\begin{array}{cc}W_{ij}& 0\\ 0& W_{ij}^{}\end{array}\right)\mathrm{\Psi }_{dj},`$
where $`\mathrm{\Psi }_{di}^{}=\left(\begin{array}{cc}d_i^{}& d_i\end{array}\right)`$. $`E_i`$ is the energy level of the $`i`$-th site and $`W_{ij}`$ is the hopping matrix between two sites $`i`$ and $`j`$. The coupling between two leads and the multi-sites is described by the tunneling Hamiltonian,

$`H_1`$ $`=`$ $`{\displaystyle \underset{pki}{}}[\mathrm{\Psi }_{pk}^{}\left(\begin{array}{cc}V_{pi}& 0\\ 0& V_{ip}\end{array}\right)\mathrm{\Psi }_{di}+H.c.].`$ (41)
Using this model Hamiltonian, we study the Andreev reflectionandreev  in the N-S junction.

### III.1 Multi site: General formalism

The algebra is highly simplified when the Hamiltonian of the multi-site system is written in terms of the matrix. Introducing new notations

$`V_p^{}`$ $``$ $`\left(\begin{array}{ccccccc}V_{p1}& 0& V_{p2}& 0& \mathrm{}& V_{pN}& 0\\ 0& V_{1p}& 0& V_{2p}& \mathrm{}& 0& V_{Np}\end{array}\right),`$ (42)
$`𝐇_{d,ii}`$ $`=`$ $`\left(\begin{array}{cc}E_i& 0\\ 0& E_i\end{array}\right),𝐇_{d,ij}=\left(\begin{array}{cc}W_{ij}& 0\\ 0& W_{ji}\end{array}\right),`$ (43)
$`\mathrm{\Psi }_d^{}`$ $`=`$ $`\left(\begin{array}{ccc}\mathrm{\Psi }_{d1}^{}& \mathrm{\Psi }_{d2}^{}& \mathrm{}\mathrm{\Psi }_{dN}^{}\end{array}\right),`$ (44)
the model Hamiltonian can be written as

$`H_d`$ $`=`$ $`\mathrm{\Psi }_d^{}H_d\mathrm{\Psi }_d,`$ (45)
$`H_1`$ $`=`$ $`{\displaystyle \underset{pk}{}}\left[\mathrm{\Psi }_{pk}^{}\tau _3V_p^{}\mathrm{\Psi }_d+\mathrm{\Psi }_d^{}V_p\tau _3\mathrm{\Psi }_{pk}\right].`$ (46)
Here $`\tau _3`$ is the third component of the Pauli matrices. The current operator can be also written in a simple compact form using the new notation,

$`\widehat{I}_p`$ $`=`$ $`{\displaystyle \frac{e}{i\mathrm{}}}{\displaystyle \underset{k}{}}[\mathrm{\Psi }_{pk}^{}V_p^{}\mathrm{\Psi }_dH.c.].`$ (47)
The thermally averaged current is then

$`I_p`$ $`=`$ $`2e{\displaystyle \underset{k}{}}\text{Im}\text{Tr}V_p^{}G_{dp}^<(t,kt).`$ (48)
The mixed Green’s function is defined and determined by the Dyson equation,

$`G_{dp}(t,kt^{})`$ $`=`$ $`{\displaystyle \frac{1}{i\mathrm{}}}T_c\mathrm{\Psi }_d(t)\mathrm{\Psi }_{pk}^{}(t^{})`$ (49)
$`=`$ $`{\displaystyle _C}𝑑t_1D(t,t_1)V_p\tau _3G_{cp}(k;t_1,t^{}),`$
$`i\mathrm{}D(t,t^{})`$ $`=`$ $`T_c\mathrm{\Psi }_d(t)\mathrm{\Psi }_d^{}(t^{}).`$ (50)
Inserting all the relevant Green’s functions of two leads, the current can be expressed as

$`I_L`$ $`=`$ $`{\displaystyle \frac{4e}{h}}{\displaystyle 𝑑ϵ\text{Tr}\left[D^r\pi N_LV_L\widehat{f}_LV_L^{}D^a\pi N_LV_L\tau _3V_L^{}D^r\pi N_LV_L\tau _3\widehat{f}_LV_L^{}D^a\pi N_LV_LV_L^{}\right]}`$ (51)
$`+{\displaystyle \frac{4e}{h}}{\displaystyle 𝑑ϵ\text{Tr}\pi N_Rg_2(ϵ)V_R\tau _3\widehat{\mathrm{\Omega }}_R\tau _3V_R^{}\left[D^r\pi N_LV_L\tau _3\widehat{f}_LV_L^{}D^aD^a\pi N_LV_L\tau _3f(ϵ)V_L^{}D^r\right]}.`$
This equation of current is our starting point for the study of the even-odd parity behavior in the Andreev conductance in the metal-atomic wire-superconducting junctions. $`D^{r,a}`$ is the retarded (advanced) part of the Green’s function of the multi-site system. Note that $`D^a=[D^r]^{}`$. Other notations are listed below.

$`\widehat{f}_L(ϵ)`$ $`=`$ $`\left(\begin{array}{cc}f(ϵ\mu _L)& 0\\ 0& f(ϵ+\mu _L)\end{array}\right),`$ (52)
$`\widehat{\mathrm{\Omega }}_R`$ $`=`$ $`\left(\begin{array}{cc}ϵ& \mathrm{\Delta }_R\\ \mathrm{\Delta }_R^{}& ϵ\end{array}\right),`$ (53)
$`g(ϵ)`$ $`=`$ $`{\displaystyle \frac{dϵ_k}{\pi }\frac{1}{(ϵ+i\delta )^2ϵ_k^2|\mathrm{\Delta }_R|^2}}`$ (54)
$`=`$ $`\left[{\displaystyle \frac{\theta (\mathrm{\Delta }_R|ϵ|)}{\sqrt{\mathrm{\Delta }_R^2ϵ^2}}}+i\text{sgn}(ϵ){\displaystyle \frac{\theta (|ϵ|\mathrm{\Delta }_R)}{\sqrt{ϵ^2\mathrm{\Delta }_R^2}}}\right].`$
The second line in $`g`$ is obtained in a wide conduction band limit. We write $`g=g_1+ig_2`$. Note that $`g`$ is real for $`|ϵ|<\mathrm{\Delta }_R`$ and imaginary for $`|ϵ|>\mathrm{\Delta }_R`$. To simplify the algebra, the bias voltages are chosen as $`\mu _L=eV`$ and $`\mu _R=0`$. The first line in Eq. (51) is a contribution from the Andreev reflectionandreev . The integrand in the first line remains finite over the entire energy range, though it is appreciable inside the gap. The electron incident from the normal metallic lead forms a Cooper pair with its partner, tunnels into the superconducting lead and leave a hole in the normal metallic lead. This remaining hole moves along the time-reversed track of the incident electron. Note that $`g_2(ϵ)=0`$ for $`|ϵ|<\mathrm{\Delta }_R`$. That is, the second line in Eq. (51) is the contribution from quasiparticles excited over the superconducting energy gap. The above expression of current can be applied to any configuration of multiple resonant sites connected to the two leads.

### III.2 One site

To begin we consider the N-S junction connected by the one-site system. The coupling matrices to the leads are

$`V_L^{}`$ $`=`$ $`\left(\begin{array}{cc}V_{L1}& 0\\ 0& V_{1L}\end{array}\right),V_R^{}=\left(\begin{array}{cc}V_{R1}& 0\\ 0& V_{1R}\end{array}\right).`$ (55)
For the one-site system, the Eq. (51) becomes simplified to

$`I_L`$ $`=`$ $`{\displaystyle \frac{4e}{h}}\mathrm{\Gamma }_L^2{\displaystyle 𝑑ϵ\text{Tr}\left[D^r\widehat{f}_LD^a\tau _3D^r\tau _3\widehat{f}_LD^a\right]}`$ (56)
$`+{\displaystyle \frac{4e}{h}}\mathrm{\Gamma }_L\mathrm{\Gamma }_R{\displaystyle 𝑑ϵg_2(ϵ)\text{Tr}\tau _3\widehat{\mathrm{\Omega }}\tau _3}`$
$`\times \left[D^r\tau _3\widehat{f}_LD^aD^a\tau _3f(ϵ)D^r\right].`$
Here $`\mathrm{\Gamma }_p`$ ($`p=L,R`$) is the linewidth parameter defined by the relation, $`\mathrm{\Gamma }_p=\pi N_p|V_{p1}|^2`$. The first line is the contribution from the Andreev reflection and the second line is the contribution from quasiparticles excited over the superconducting energy gap. The self-energy of a resonant site is given by the equation,

$`\mathrm{\Sigma }^r`$ $`=`$ $`i\mathrm{\Gamma }_L\mathrm{𝟏}+\mathrm{\Gamma }_Rg(ϵ)\tau _3\widehat{\mathrm{\Omega }}_R\tau _3,`$ (57)
$`\mathrm{\Sigma }^a`$ $`=`$ $`i\mathrm{\Gamma }_L\mathrm{𝟏}+\mathrm{\Gamma }_Rg^{}(ϵ)\tau _3\widehat{\mathrm{\Omega }}_R\tau _3.`$ (58)
Here $`\mathrm{𝟏}`$ is a $`2\times 2`$ unit matrix. Inserting the Green’s functions of a resonant site, the current can be written in terms of the transmission probability $`T(ϵ)`$,

$`I_L`$ $`=`$ $`{\displaystyle \frac{2e}{h}}{\displaystyle 𝑑ϵT(ϵ)\left[f(ϵ)f(ϵ\mu _L)\right]}.`$ (59)
$`T(ϵ)`$ is defined as a sum of two, $`T(ϵ)=T_A(ϵ)+T_{qp}(ϵ)`$. The Andreev reflection gives

$`T_A(ϵ)`$ $`=`$ $`8\mathrm{\Gamma }_L^2|D_{12}^r(ϵ)|^2`$ (60)
$`=`$ $`{\displaystyle \frac{8\mathrm{\Gamma }_L^2\mathrm{\Gamma }_R^2}{|Z_1(ϵ)|^2}}{\displaystyle \frac{\mathrm{\Delta }_R^2}{|ϵ^2\mathrm{\Delta }_R^2|}}={\displaystyle \frac{8\mathrm{\Gamma }_L^2\mathrm{\Gamma }_R^2\mathrm{\Delta }_R^2}{𝒟(ϵ)}}.`$
Here $`Z_1`$ is the determinant of $`[D^r(ϵ)]^1`$ and the denominator $`𝒟`$ is given by the expressions,

$`𝒟`$ $`=`$ $`\left[(ϵ^2E_1^2\mathrm{\Gamma }_L^2\mathrm{\Gamma }_R^2)\sqrt{\mathrm{\Delta }_R^2ϵ^2}+2\mathrm{\Gamma }_Rϵ^2\right]^2`$ (61)
$`+4\mathrm{\Gamma }_L^2ϵ^2\left[\mathrm{\Gamma }_R+\sqrt{\mathrm{\Delta }_R^2ϵ^2}\right]^2,`$
for $`|ϵ|<\mathrm{\Delta }_R`$ and

$`𝒟`$ $`=`$ $`\left[(ϵ^2E_1^2\mathrm{\Gamma }_L^2\mathrm{\Gamma }_R^2)\sqrt{ϵ^2\mathrm{\Delta }_R^2}2\mathrm{\Gamma }_L\mathrm{\Gamma }_R|ϵ|\right]^2`$ (62)
$`+4ϵ^2\left[\mathrm{\Gamma }_L\sqrt{ϵ^2\mathrm{\Delta }_R^2}+\mathrm{\Gamma }_R|ϵ|\right]^2,`$
for $`|ϵ|>\mathrm{\Delta }_R`$. Though the detailed forms of $`T_A(ϵ)`$ are different depending on the energy range, the Andreev contribution is continuous at $`|ϵ|=\mathrm{\Delta }_R`$.

$`T_A(0)`$ $`=`$ $`{\displaystyle \frac{8\mathrm{\Gamma }_L^2\mathrm{\Gamma }_R^2}{(E_1^2+\mathrm{\Gamma }_L^2+\mathrm{\Gamma }_R^2)^2}},`$ (63)
$`T_A(\pm \mathrm{\Delta }_R)`$ $`=`$ $`{\displaystyle \frac{2\mathrm{\Gamma }_L^2}{\mathrm{\Gamma }_L^2+\mathrm{\Delta }_R^2}}.`$ (64)
Note that $`T_A`$ at $`ϵ=\pm \mathrm{\Delta }_R`$ is independent of the energy level position $`E_1`$ and is always less than a value of $`2`$. The quasiparticle contribution is given in an explicit form as

$`T_{qp}(ϵ)`$ $`=`$ $`4\mathrm{\Gamma }_L\mathrm{\Gamma }_R|g_2(ϵ)|\left[|ϵ|\left\{|D_{11}^r(ϵ)|^2+|D_{12}^r(ϵ)|^2\right\}\mathrm{\Delta }_R\text{sgn}(ϵ)\text{Re}\left\{D_{11}^r(ϵ)D_{12}^a(ϵ)D_{22}^r(ϵ)D_{12}^a(ϵ)\right\}\right]`$ (65)
$`=`$ $`{\displaystyle \frac{4\mathrm{\Gamma }_L\mathrm{\Gamma }_R\sqrt{ϵ^2\mathrm{\Delta }_R^2}\left[|ϵ|\left\{(ϵ+E_1)^2+\mathrm{\Gamma }_L^2+\mathrm{\Gamma }_R^2\right\}+2\mathrm{\Gamma }_L\mathrm{\Gamma }_R\sqrt{ϵ^2\mathrm{\Delta }_R^2}\right]}{\left[(ϵ^2E_1^2\mathrm{\Gamma }_L^2\mathrm{\Gamma }_R^2)\sqrt{ϵ^2\mathrm{\Delta }_R^2}2\mathrm{\Gamma }_L\mathrm{\Gamma }_R|ϵ|\right]^2+4ϵ^2\left[\mathrm{\Gamma }_L\sqrt{ϵ^2\mathrm{\Delta }_R^2}+\mathrm{\Gamma }_R|ϵ|\right]^2}}.`$
As expected, the quasiparticle contribution vanishes at $`|ϵ|=\mathrm{\Delta }_R`$. When the right lead becomes normal or $`\mathrm{\Delta }_R=0`$, the Andreev contribution vanishes and the quasiparticle contribution is simplified to the well-known Lorentzian form, $`T_{qp}=4\mathrm{\Gamma }_L\mathrm{\Gamma }_R/[(ϵE_1)^2+(\mathrm{\Gamma }_L+\mathrm{\Gamma }_R)^2]`$.

### III.3 Atomic wire: serial multi-sites

When multi-sites are arranged in series like atomic wires, the current can be simplified considerably. Since the left (right)-most site is coupled to the left (right) lead, respectively, the coupling matrices to the leads are given by the expressions,

$`V_L^{}`$ $`=`$ $`\left(\begin{array}{cccc}\begin{array}{cc}V_{L1}& 0\\ 0& V_{1L}\end{array}& \mathrm{𝟎}& \mathrm{}& \mathrm{𝟎}\end{array}\right),`$ (66)
$`V_R^{}`$ $`=`$ $`\left(\begin{array}{ccc}\mathrm{𝟎}& \mathrm{}\mathrm{𝟎}& \begin{array}{cc}V_{RN}& 0\\ 0& V_{NR}\end{array}\end{array}\right).`$ (67)
Here $`\mathrm{𝟎}`$ is the $`2\times 2`$ zero matrix. Various matrices appearing in the expression of current are also simplified. For example,

$`[\pi N_LV_LV_L^{}]_{ij}`$ $`=`$ $`\mathrm{\Gamma }_L\mathrm{𝟏}\delta _{i,1}\delta _{j,1}.`$ (68)
Here $`\mathrm{𝟏}`$ is the $`2\times 2`$ unit matrix in the Nambu spinor space. The Andreev contribution to current can be written in components as

$`I_A`$ $`=`$ $`{\displaystyle \frac{4e}{h}}{\displaystyle 𝑑ϵ\text{Tr}\left[𝐃_{11}^r\mathrm{\Gamma }_L\widehat{f}_L𝐃_{11}^a\mathrm{\Gamma }_L\tau _3𝐃_{11}^r\mathrm{\Gamma }_L\widehat{f}_L\tau _3𝐃_{11}^a\mathrm{\Gamma }_L\right]}`$ (69)
$`=`$ $`{\displaystyle \frac{8e}{h}}\mathrm{\Gamma }_L^2{\displaystyle 𝑑ϵ|D_{11,12}^r(ϵ)|^2\left[f(ϵ+\mu _L)f(ϵ\mu _L)\right]}.`$
The indices $`i`$ and $`j`$ in $`D_{ij,\alpha \beta }`$ denote the sites of resonant levels while the indices $`\alpha `$ and $`\beta `$ mean the elements of the $`2\times 2`$ matrix in the Nambu spinor space.

$`I_A`$ $`=`$ $`{\displaystyle \frac{2e}{h}}{\displaystyle 𝑑ϵT_A(ϵ)\left[f(ϵ)f(ϵ\mu _L)\right]},`$ (70)
$`T_A(ϵ)`$ $`=`$ $`4\mathrm{\Gamma }_L^2\left[|D_{11,12}^r(ϵ)|^2+|D_{11,12}^r(ϵ)|^2\right].`$ (71)
The Andreev conductance is given in a simple form,

$`G_{NS}`$ $`=`$ $`2{\displaystyle \frac{2e^2}{h}}4\mathrm{\Gamma }_L^2|D_{11,12}^r(0)|^2.`$ (72)
The quasiparticle contribution to current is also given in components by the equation,

$`I_{qp}`$ $`=`$ $`{\displaystyle \frac{4e}{h}}{\displaystyle 𝑑ϵ\mathrm{\Gamma }_L\overline{\mathrm{\Gamma }}_R(ϵ)\text{sgn}(ϵ)\text{Tr}\tau _3\widehat{\mathrm{\Omega }}_R\tau _3}`$ (73)
$`\times \left[𝐃_{N1}^r\widehat{f}_L\tau _3𝐃_{1N}^a𝐃_{N1}^af\tau _3𝐃_{1N}^r\right].`$
Here $`\overline{\mathrm{\Gamma }}_R(ϵ)=\mathrm{\Gamma }_R|g_2(ϵ)|`$. After some algebra, the quasiparticle contribution to the current can be written as

$`I_{qp}`$ $`=`$ $`{\displaystyle \frac{2e}{h}}{\displaystyle 𝑑ϵT_{qp}(ϵ)\left[f(ϵ)f(ϵ\mu _L)\right]},`$ (74)
$`T_{qp}(ϵ)`$ $`=`$ $`2\mathrm{\Gamma }_L\overline{\mathrm{\Gamma }}_R(ϵ)|ϵ|\left[|D_{N1,11}^r(ϵ)|^2+|D_{N1,12}^r(ϵ)|^2+|D_{N1,22}^r(ϵ)|^2+|D_{N1,12}^r(ϵ)|^2\right]`$ (75)
$`4\mathrm{\Gamma }_L\overline{\mathrm{\Gamma }}_R(ϵ)\mathrm{\Delta }_R\text{sgn}(ϵ)\text{Re}\left[D_{N1,11}^r(ϵ)D_{1N,12}^a(ϵ)D_{N1,22}^r(ϵ)D_{1N,21}^a(ϵ)\right].`$
The total transmission probability is a sum of two contributions: $`T=T_A+T_{qp}`$. Though we are using the word “probability”, it is a misnomer because $`T`$ can become larger than a unity due to the Andreev reflection below the superconducting energy gap.

In a serial multi-site configuration, the retarded self-energy is given by the expression,

$`\mathrm{\Sigma }_{ij}^r`$ $`=`$ $`i\mathrm{\Gamma }_L\mathrm{𝟏}\delta _{i,1}\delta _{j,1}+\mathrm{\Gamma }_Rg(ϵ)\tau _3\widehat{\mathrm{\Omega }}_R\tau _3\delta _{i,N}\delta _{j,N},`$ (76)
and the retarded Green’s function of multi-site system is expressed by the matrix inversion, $`D^r=[ϵH_d\mathrm{\Sigma }^r]^1`$. We now calculate the Andreev conductance of multi-site atomic wire one by one. For one resonant site, the Green’s function is given by the equation,

$`D^r(ϵ)`$ $`=`$ $`\left(\begin{array}{cc}ϵZ_RE_1+i\mathrm{\Gamma }_L& \mathrm{\Gamma }_R\mathrm{\Delta }_Rg(ϵ)\\ \mathrm{\Gamma }_R\mathrm{\Delta }_Rg(ϵ)& ϵZ_R+E_1+i\mathrm{\Gamma }_L\end{array}\right)^1,`$ (77)
$`G_{NS}`$ $`=`$ $`2{\displaystyle \frac{2e^2}{h}}{\displaystyle \frac{4\mathrm{\Gamma }_L^2\mathrm{\Gamma }_R^2}{[E_1^2+\mathrm{\Gamma }_L^2+\mathrm{\Gamma }_R^2]^2}}.`$ (78)
Here $`Z_R=1\mathrm{\Gamma }_Rg(ϵ)`$ and the one-site system is detailed in the previous section. For two-site atomic wire, the Green’s function relevant to the Andreev reflection is

$`D_{11,12}^r(ϵ)`$ $`=`$ $`{\displaystyle \frac{|t_1|^2\mathrm{\Delta }_R\mathrm{\Gamma }_Rg(ϵ)}{Z_2(ϵ)}},`$ (79)
where

$`Z_2(ϵ)`$ $`=`$ $`[(ϵ+i\mathrm{\Gamma }_L)^2E_1^2][ϵ^2E_2^2\mathrm{\Gamma }_R^22ϵ^2\mathrm{\Gamma }_Rg]`$ (80)
$`2|t_1|^2\left[(ϵ+i\mathrm{\Gamma }_L)(ϵϵ\mathrm{\Gamma }_Rg)+E_1E_2\right]`$
$`+|t_1|^4.`$
The Andreev conductance is

$`G_{NS}`$ $`=`$ $`2{\displaystyle \frac{2e^2}{h}}{\displaystyle \frac{4\mathrm{\Gamma }_L^2\mathrm{\Gamma }_R^2|t_1|^4}{|Z_1(0)|^2}},`$ (81)
$`Z_2(0)`$ $`=`$ $`(E_1^2+\mathrm{\Gamma }_L^2)(E_2^2+\mathrm{\Gamma }_R^2)+|t_1|^4`$ (82)
$`2|t_1|^2E_1E_2.`$
At $`ϵ=\pm \mathrm{\Delta }_R`$, $`T_A`$ is independent of $`E_2`$ and is given by the expression,

$`T_A`$ $`=`$ $`{\displaystyle \frac{2\mathrm{\Gamma }_L^2t_1^4}{\mathrm{\Delta }_R^2(E_1^2+\mathrm{\Gamma }_L^2+t_1^2\mathrm{\Delta }_R^2)^2+\mathrm{\Gamma }_L^2(2\mathrm{\Delta }_R^2t_1^2)^2}}.`$ (83)
$`T_A`$ at $`ϵ=\pm \mathrm{\Delta }_R`$ can reach the maximum value of $`2`$ when $`E_1=0`$ and $`\mathrm{\Gamma }_L=\sqrt{t^2\mathrm{\Delta }_R^2}`$. For three-site atomic wire, the Green’s function at the Fermi energy is

$`D_{11,12}^r(0)`$ $`=`$ $`{\displaystyle \frac{|t_1|^2|t_2|^2\mathrm{\Gamma }_R}{Z_3(0)}},`$ (84)
where

$`Z_3(0)`$ $`=`$ $`\text{det}(𝐇_d+i𝚪)`$ (85)
$`=`$ $`(E_1^2+\mathrm{\Gamma }_L^2)E_2^2(E_3^2+\mathrm{\Gamma }_R^2)|t_2|^4(E_1^2+\mathrm{\Gamma }_L^2)`$
$`|t_1|^4(E_3^2+\mathrm{\Gamma }_R^2)+2E_2E_3|t_2|^2(E_1^2+\mathrm{\Gamma }_L^2)`$
$`+|t_1|^2\left\{E_1E_2(2E_3^2+\mathrm{\Gamma }_L^2)E_1E_3|t_2|^2\right\}`$
$`i|t_1|^2\mathrm{\Gamma }_L(E_2\mathrm{\Gamma }_L^2E_3|t_2|^2).`$
When $`E_i=0`$ for all $`i`$’s, the Andreev conductance is given in a simple form,

$`D_{11,12}^r(0)`$ $`=`$ $`{\displaystyle \frac{|t_1|^2|t_2|^2\mathrm{\Gamma }_R}{\mathrm{\Gamma }_L^2|t_2|^4+\mathrm{\Gamma }_R^2|t_1|^4}},`$ (86)
$`G_{NS}`$ $`=`$ $`2{\displaystyle \frac{2e^2}{h}}{\displaystyle \frac{4\mathrm{\Gamma }_L^2|t_2|^4\mathrm{\Gamma }_R^2|t_1|^4}{\left[\mathrm{\Gamma }_L^2|t_2|^4+\mathrm{\Gamma }_R^2|t_1|^4\right]^2}}.`$ (87)
We can now deduce the general expression of the Andreev conductance for $`N`$-site atomic wire. Depending on the parity of the number of atoms in the atomic wire, the Andreev conductance takes different forms,

$`G_{NS}`$ $`=`$ $`{\displaystyle \frac{2e^2}{h}}T_N(0),`$ (88)
$`T_1(0)`$ $`=`$ $`{\displaystyle \frac{8\mathrm{\Gamma }_L^2\mathrm{\Gamma }_R^2}{\left[\mathrm{\Gamma }_L^2+\mathrm{\Gamma }_R^2\right]^2}},`$ (89)
$`T_{2N+1}(0)`$ $`=`$ $`{\displaystyle \frac{8\mathrm{\Gamma }_L^2|t_2t_4\mathrm{}t_{2N}|^4\mathrm{\Gamma }_R^2|t_1t_3\mathrm{}t_{2N1}|^4}{\left[\mathrm{\Gamma }_L^2|t_2t_4\mathrm{}t_{2N}|^4+\mathrm{\Gamma }_R^2|t_1t_3\mathrm{}t_{2N1}|^4\right]^2}},`$ (90)
$`T_2(0)`$ $`=`$ $`{\displaystyle \frac{8\mathrm{\Gamma }_L^2\mathrm{\Gamma }_R^2|t_1|^4}{\left[\mathrm{\Gamma }_L^2\mathrm{\Gamma }_R^2+|t_1|^4\right]^2}},`$ (91)
$`T_{2N}(0)`$ $`=`$ $`{\displaystyle \frac{8\mathrm{\Gamma }_L^2|t_2t_4\mathrm{}t_{2N2}|^4\mathrm{\Gamma }_R^2|t_1t_3\mathrm{}t_{2N1}|^4}{\left[\mathrm{\Gamma }_L^2|t_2t_4\mathrm{}t_{2N2}|^4\mathrm{\Gamma }_R^2+|t_1t_3\mathrm{}t_{2N1}|^4\right]^2}}.`$ (92)
The even-odd behavior is also evident in the Andreev conductance as in the NAN junction connected by the atomic wire. Since the Andreev reflection is the two-particle process, all the parameters in the transmission probability at $`E_F`$ in the NAS junction are squared compared to the NAN junction. In the mirror symmetric atomic wire, $`T_{2N+1}(0)`$ does not depend on the detailed values of the hopping matrices in the atomic chain but is determined by the couplings to the leads.

$`T_{2N+1}(0)`$ $`=`$ $`{\displaystyle \frac{8\mathrm{\Gamma }_L^2\mathrm{\Gamma }_R^2}{\left[\mathrm{\Gamma }_L^2+\mathrm{\Gamma }_R^2\right]^2}}.`$ (93)
$`T_{2N}(0)`$ depends on the hopping matrices in the atomic wire. When all the hopping integrals are equal (a special case of the mirror symmetric chain), the transmission probability at the Fermi energy is simplified as

$`T_{2N+1}(0)`$ $`=`$ $`{\displaystyle \frac{8\mathrm{\Gamma }_L^2\mathrm{\Gamma }_R^2}{\left[\mathrm{\Gamma }_L^2+\mathrm{\Gamma }_R^2\right]^2}},`$ (94)
$`T_{2N}(0)`$ $`=`$ $`{\displaystyle \frac{8\mathrm{\Gamma }_L^2\mathrm{\Gamma }_R^2t^4}{\left[\mathrm{\Gamma }_L^2\mathrm{\Gamma }_R^2+t^4\right]^2}}.`$ (95)
The maximum transmission is achieved when $`\mathrm{\Gamma }_L=\mathrm{\Gamma }_R`$ in the odd-numbered atomic wire, and when $`t^2=\mathrm{\Gamma }_L\mathrm{\Gamma }_R`$ in the even-numbered atomic wire.

To illustrate the even-odd parity dependence of the transmission probability $`T_N(ϵ)=T_A(ϵ)+T_{qp}(ϵ)`$, we plot $`T_N(ϵ)`$ for differing $`N`$’s (see Figs. 6 and 7). The model parameters are chosen as follows: $`E_i=0`$ for all the sites and $`t_i=t`$ for all $`i`$’s. The superconducting energy gap $`\mathrm{\Delta }_R=t/10`$ is chosen to be large to show clearly the Andreev structure in $`T_N(ϵ)`$. The results for the case $`\mathrm{\Gamma }_{L,R}=0.3\times t`$ are displayed in Fig. 6. Note that the Andreev contribution of $`T_A(ϵ)`$ is appreciable only inside the superconducting energy gap. For odd-numbered atomic wires, the transmission probability displays the Andreev peak at the Fermi energy and the side peaks above the superconducting energy gap which are the quasiparticle contributions. For even-numbered atomic wires, the transmission probability is suppressed at the Fermi energy and is peaked at the superconducting energy gap. Other peaks outside the superconducting energy gap are contributions from the quasiparticles.

When the coupling to the leads is larger than the hopping integral in the atomic wire, the spectral shape of $`T_N(ϵ)`$ is different compared to the case of $`\mathrm{\Gamma }_{L,R}<t`$. The results of $`T_N(ϵ)`$ when $`\mathrm{\Gamma }_{L,R}=1.2\times t`$ are displayed in Fig. 7. Increased coupling to the leads results in a broadened spectral shape of the transmission probability. In the odd-numbered atomic wire, the transmission probability is almost flat inside the superconducting gap. In the even-numbered atomic wire, the Andreev conductance is increased as $`\mathrm{\Gamma }_{L,R}`$ is increased($`t>\sqrt{\mathrm{\Gamma }_L\mathrm{\Gamma }_R}`$), reaches the maximum value of 2 when $`t=\sqrt{\mathrm{\Gamma }_L\mathrm{\Gamma }_R}`$ and is decreased with further increasing $`\mathrm{\Gamma }_{L,R}`$($`\sqrt{\mathrm{\Gamma }_L\mathrm{\Gamma }_R}>t`$).

The local DOS at each atomic site in the atomic wire is computed and displayed in Figs. 8 and 9. The shape of local DOS is dependent on the parity of the number of atoms in the atomic wire. The local DOS also depends on the atom’s position in the chain.

## IV  Summary and conclusion

Using the tight-binding Hamiltonian, we studied the dependence of the conductance and shot noise on the number of atoms in the atomic wire when the atomic wire is connected to the two metallic leads or to the metal and superconducting leads. In metal-atomic wire-metal(NAN) junctions, the even-odd parity dependence of the conductance can be understood by the energy-level splitting in quantum physics and the particle-hole symmetry of atomic energy levels. The linear response conductance is larger in the odd-numbered atomic wire than in the even-numbered atomic wire. The conductance can reach the maximum possible value $`2e^2/h`$ in the odd-numbered atomic wire when all the atomic energy levels lie at the Fermi energy (resonance condition) and the system is mirror symmetric with respect to the center of the wire. The shot noise also displays the even-odd parity effects depending on the number of atoms in the atomic wire. In contrast to the conductance, the shot noise is larger in the even-numbered atomic wire than in the odd-numbered atomic wire.

We also studied the Andreev conductance in the metal-atomic wire-superconducting junctions. As in the NAN junctions, the Andreev conductance displays the even-odd parity effects. In the odd-numbered atomic wire, the conductance is enhanced and close to $`4e^2/h`$ due to the Andreev reflection. The maximum Andreev conductance $`4e^2/h`$ is possible in the mirror-symmetric odd-numbered atomic wire when the resonance condition is satisfied. On the other hand, the conductance is suppressed below $`4e^2/h`$ in the even-numbered atomic wire even when the resonance condition is satisfied for the mirror-symmetric case.

###### Acknowledgements.

We would like to thank H. W. Lee for his careful reading of this manuscript. This work was supported in part by the National Science Foundation under Grant No. DMR 9357474, in part by the BK21 project and in part by grant No. 1999-2-114-005-5 from the KOSEF.

## Appendix A  Derivation of Eq. (17)

In this Appendix, we find the expression of the current noise by calculating the Feynman diagrams shown in Fig. 2. We calculate each diagram step by step. The diagram in Fig. 2(a) gives

$`i\mathrm{}G_{II}(t,t^{})`$ $`=`$ $`{\displaystyle \frac{e^2}{V^2}}{\displaystyle \underset{kk^{}}{}}{\displaystyle _C}𝑑t_1{\displaystyle _C}𝑑t_2\text{Tr}\left\{D(t,t_1)V_LG_{cL}(k^{};t_1,t^{})V_L^{}D(t^{},t_2)V_LG_{cL}(k;t_2,t)V_L^{}\right\}.`$ (96)
After some algebra, the lesser part is given by the equation

$`\mathrm{}G_{II}^<(ϵ)`$ $`=`$ $`{\displaystyle \frac{e^2}{h}}{\displaystyle 𝑑\zeta \text{Tr}\left\{\left[iD^<(ϵ+\zeta )+2f_L(ϵ+\zeta )D^r(ϵ+\zeta )\right]\mathrm{\Gamma }_L\left[iD^>(\zeta )+2\overline{f}_L(\zeta )D^r(\zeta )\right]\mathrm{\Gamma }_L\right\}}.`$ (97)
We use the analytic continuation to the real-time axislangreth  to find the lesser current Green’s function. The diagram in Fig. 2(b) gives

$`i\mathrm{}G_{II}(t,t^{})`$ $`=`$ $`{\displaystyle \frac{e^2}{V^2}}{\displaystyle \underset{kk^{}}{}}{\displaystyle _C}𝑑t_1{\displaystyle _C}𝑑t_2\text{Tr}\left\{V_LG_{cL}(k;t,t_1)V_L^{}D(t_1,t^{})V_LG_{cL}(k^{};t^{},t_2)V_L^{}D(t_2,t)\right\},`$ (98)
$`\mathrm{}G_{II}^<(ϵ)`$ $`=`$ $`{\displaystyle \frac{e^2}{h}}{\displaystyle 𝑑\zeta \text{Tr}\left\{\mathrm{\Gamma }_L\left[iD^<(ϵ+\zeta )+2f_L(ϵ+\zeta )D^a(ϵ+\zeta )\right]\mathrm{\Gamma }_L\left[iD^>(\zeta )+2\overline{f}_L(\zeta )D^a(\zeta )\right]\right\}}.`$ (99)
Two diagrams in Fig. 2(c) give

$`i\mathrm{}G_{II}(t,t^{})`$ $`=`$ $`{\displaystyle \frac{e^2}{V}}{\displaystyle \underset{k}{}}\text{Tr}\left\{V_LG_{cL}(k;t,t^{})V_L^{}D(t^{},t)\right\}`$ (100)
$`+{\displaystyle \frac{e^2}{V^2}}{\displaystyle \underset{kk^{}}{}}{\displaystyle _C}𝑑t_1{\displaystyle _C}𝑑t_2\text{Tr}\left\{V_LG_{cL}(k;t,t_2)V_L^{}D(t_2,t_1)V_LG_{cL}(k^{};t_1,t^{})V_L^{}D(t^{},t)\right\},`$
$`\mathrm{}G_{II}^<(ϵ)`$ $`=`$ $`{\displaystyle \frac{2e^2}{h}}{\displaystyle 𝑑\zeta f_L(ϵ+\zeta )\text{Tr}\{\mathrm{\Gamma }_LD^>(\zeta )\}}`$ (101)
$`{\displaystyle \frac{e^2}{h}}{\displaystyle 𝑑\zeta \text{Tr}\left\{\mathrm{\Gamma }_L\left[D^<(ϵ+\zeta )+2if_L(ϵ+\zeta )\{D^a(ϵ+\zeta )D^r(ϵ+\zeta )\}\right]\mathrm{\Gamma }_LD^>(\zeta )\right\}}.`$
Two diagrams in Fig. 2(d) give

$`i\mathrm{}G_{II}(t,t^{})`$ $`=`$ $`{\displaystyle \frac{e^2}{V}}{\displaystyle \underset{k}{}}\text{Tr}\left\{D(t,t^{})V_LG_{cL}(k;t^{},t)V_L^{}\right\}`$ (102)
$`+{\displaystyle \frac{e^2}{V^2}}{\displaystyle \underset{kk^{}}{}}{\displaystyle _C}𝑑t_1{\displaystyle _C}𝑑t_2\text{Tr}\left\{D(t,t^{})V_LG_{cL}(k^{};t^{},t_2)V_L^{}D(t_2,t_1)V_LG_{cL}(k;t_1,t)V_L^{}\right\},`$
$`\mathrm{}G_{II}^<(ϵ)`$ $`=`$ $`{\displaystyle \frac{2e^2}{h}}{\displaystyle 𝑑\zeta \overline{f}_L(\zeta )\text{Tr}\{D^<(ϵ+\zeta )\mathrm{\Gamma }_L\}}`$ (103)
$`{\displaystyle \frac{e^2}{h}}{\displaystyle 𝑑\zeta \text{Tr}\left\{D^<(ϵ+\zeta )\mathrm{\Gamma }_L\left[D^>(\zeta )+2i\overline{f}_L(\zeta )\{D^a(\zeta )D^r(\zeta )\}\right]\mathrm{\Gamma }_L\right\}}.`$
Collecting all contributions, the lesser current Green’s function is given by the expression,

$`\mathrm{}G_{II}^<(ϵ)`$ $`=`$ $`{\displaystyle \frac{e^2}{h}}{\displaystyle 𝑑\zeta \text{Tr}[2f_L(ϵ+\zeta )D^r(ϵ+\zeta )+iD^<(ϵ+\zeta )]\mathrm{\Gamma }_L[2\overline{f}_L(\zeta )D^r(\zeta )+iD^>(\zeta )]\mathrm{\Gamma }_L}`$ (104)
$`+{\displaystyle \frac{e^2}{h}}{\displaystyle 𝑑\zeta \text{Tr}[2f_L(ϵ+\zeta )D^a(ϵ+\zeta )iD^<(ϵ+\zeta )]\mathrm{\Gamma }_L[2\overline{f}_L(\zeta )D^a(\zeta )iD^>(\zeta )]\mathrm{\Gamma }_L}`$
$`{\displaystyle \frac{2e^2}{h}}{\displaystyle 𝑑\zeta f_L(ϵ+\zeta )\text{Tr}\{\mathrm{\Gamma }_LD^>(\zeta )\}}`$
$`{\displaystyle \frac{e^2}{h}}{\displaystyle 𝑑\zeta \text{Tr}\left\{\mathrm{\Gamma }_L\left[D^<(ϵ+\zeta )+2if_L(ϵ+\zeta )\{D^a(ϵ+\zeta )D^r(ϵ+\zeta )\}\right]\mathrm{\Gamma }_LD^>(\zeta )\right\}}`$
$`{\displaystyle \frac{2e^2}{h}}{\displaystyle 𝑑\zeta \overline{f}_L(\zeta )\text{Tr}\{D^<(ϵ+\zeta )\mathrm{\Gamma }_L\}}`$
$`{\displaystyle \frac{e^2}{h}}{\displaystyle 𝑑\zeta \text{Tr}\left\{D^<(ϵ+\zeta )\mathrm{\Gamma }_L\left[D^>(\zeta )+2i\overline{f}_L(\zeta )\{D^a(\zeta )D^r(\zeta )\}\right]\mathrm{\Gamma }_L\right\}}.`$
The current noise is then given by $`S(ϵ)=\mathrm{}G_{II}^<(ϵ)\mathrm{}G_{II}^<(ϵ)`$. In particular, the $`\omega =0`$ component current noise $`S_0=2\mathrm{}G_{II}^<(0)`$ is given by the equation,

$`S_0`$ $`=`$ $`{\displaystyle \frac{8e^2}{h}}{\displaystyle 𝑑ϵ\text{Tr}\mathrm{\Gamma }_LD^<\mathrm{\Gamma }_LD^>}`$ (105)
$`{\displaystyle \frac{8e^2}{h}}{\displaystyle 𝑑ϵf_L\overline{f}_L\text{Tr}\mathrm{\Gamma }_L[D^r\mathrm{\Gamma }_LD^r+D^a\mathrm{\Gamma }_LD^a]}`$
$`{\displaystyle \frac{8e^2}{h}}{\displaystyle 𝑑ϵf_L\text{Tr}\mathrm{\Gamma }_LD^>\mathrm{\Gamma }_Li[D^rD^a]}`$
$`{\displaystyle \frac{8e^2}{h}}{\displaystyle 𝑑ϵ\overline{f}_L\text{Tr}\mathrm{\Gamma }_LD^<\mathrm{\Gamma }_Li[D^rD^a]}`$
$`+{\displaystyle \frac{4e^2}{h}}{\displaystyle 𝑑ϵ\left[f_L\text{Tr}\mathrm{\Gamma }_LD^>+\overline{f}_L\text{Tr}\mathrm{\Gamma }_LD^<\right]}.`$
The above expression of $`S_0`$ looks highly asymmetrical in the indices of left and right leads or $`L`$ and $`R`$. Substituting the following identity relations

$`D^{<,>}`$ $`=`$ $`D^r\mathrm{\Sigma }^{<,>}D^a,`$ (106)
$`\mathrm{\Sigma }^<`$ $`=`$ $`2f_L\mathrm{\Gamma }_L+2f_R\mathrm{\Gamma }_R,`$ (107)
$`\mathrm{\Sigma }^>`$ $`=`$ $`2\overline{f}_L\mathrm{\Gamma }_L+2\overline{f}_R\mathrm{\Gamma }_R,`$ (108)
$`i[D^rD^a]`$ $`=`$ $`2D^r\mathrm{\Gamma }D^a,`$ (109)
we simplify the expression of current noise $`S_0`$ as

$`S_0`$ $`=`$ $`{\displaystyle \frac{2e^2}{h}}{\displaystyle 𝑑ϵ[f_L\overline{f}_L+f_R\overline{f}_R]\text{Tr}𝐓^2}`$ (110)
$`+{\displaystyle \frac{2e^2}{h}}{\displaystyle 𝑑ϵ[f_L\overline{f}_R+\overline{f}_Lf_R]\left[\text{Tr}𝐓\text{Tr}𝐓^2\right]}.`$
Here $`𝐓4\mathrm{\Gamma }_LD^r\mathrm{\Gamma }_RD^a`$.

## Appendix B  Properties of determinant $`Z_N(ϵ)`$: Eq. (26)

In this Appendix, we study the properties of the determinant $`Z_N(ϵ)`$ which is defined by the Eq. (26). We can readily find the iterative relation for the determinant when $`\mathrm{\Gamma }_{L,R}=0`$ and $`E_i=0`$ for all $`i`$’s,

$`Z_{N+2}(ϵ)`$ $`=`$ $`ϵZ_{N+1}(ϵ)|t_{N+1}|^2Z_N(ϵ),`$ (111)
$`Z_2(ϵ)`$ $`=`$ $`ϵ^2|t_1|^2,`$ (112)
$`Z_3(ϵ)`$ $`=`$ $`ϵ(ϵ^2|t_1|^2|t_2|^2).`$ (113)
Especially when $`t_i=t`$ for all $`i`$’s, the expression of $`Z_N(ϵ)`$ can be found in an explicit form,

$`Z_N(ϵ)`$ $`=`$ $`{\displaystyle \underset{k=1}{\overset{N}{}}}\left[ϵ2|t|\mathrm{cos}{\displaystyle \frac{k\pi }{N+1}}\right].`$ (114)
$`Z_N(ϵ)`$ is the type-II Chebyshev polynomial.

From the recursive relation, we can deduce that $`Z_N(ϵ)`$ is invariant under the transformation, $`t_it_i`$ for any $`i`$. We can also show from the recursive relation that $`Z_N(ϵ)`$ satisfies the parity relation: $`Z_N(ϵ)=(1)^NZ_N(ϵ)`$. This parity relation has the important consequence on the particle-hole symmetry of split atomic energy level structure. $`Z_{2N}(ϵ)`$ is the even function of $`ϵ`$ and $`Z_{2N}(0)=(1)^N|t_1t_3\mathrm{}t_{2N1}|^2`$. $`Z_{2N+1}(ϵ)`$ can be written as $`Z_{2N+1}(ϵ)=ϵY_{2N+1}(ϵ)`$ where $`Y_{2N+1}(ϵ)`$ is the even function of $`ϵ`$ and $`Y_{2N+1}(0)0`$. When all the atomic energy levels lie at the Fermi energy, the hopping integrals between neighboring sites in the atomic wire lift the degeneracy but does not change the particle-hole symmetry of split energy levels. If $`ϵ_0`$ is a solution of $`Z_N(ϵ)=0`$, so is $`ϵ_0`$ because of the parity relation. Since $`Z_N(0)0`$ for even $`N`$, no split levels lie at the Fermi energy. Since $`Z_N(0)=0`$ for odd $`N`$, $`ϵ=0`$ is a solution of the secular equation $`Z_N(ϵ)=0`$. Since $`Y_N(0)0`$ for odd $`N`$, only one level lies at the Fermi energy for the odd-numbered atomic wire.

Though the particle-hole symmetry of split atomic energy levels is shown explicitly, it can be also proved by noting that the tight-binding Hamiltonian is invariant under the particle-hole transformation: $`c_i(1)^ic_i^{}`$. Obviously the Hamiltonian $`H=_i(t_ic_{i+1}^{}c_i+H.c.)`$ remains invariant under this particle-hole transformation.


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# Neutrino mixing schemes and neutrinoless double beta decay

## Abstract

We study the possible structure of the neutrino mass matrix taking into consideration the solar and atmospheric neutrinos and the neutrinoless double beta decay. We emphasize on mass matrices with vanishing elements. There are only a very few possibilities remaining at present. We concentrate on three generation scenarios and find that with three parameters there are few possibilities with and without any vanishing elements. For completeness we also present a five parameter four neutrino (with one sterile neutrino) mass matrix which can explain all these experiments and the LSND result.

In recent past there have been many new results in neutrino physics -. All these results are narrowing down the parameter space for the neutrino masses and mixing. The solution to the atmospheric neutrino anomaly  is the strongest to constrain the mass squared difference and the mixing angle between the $`\mu `$ and the $`\tau `$ neutrinos. This result is also supported by the K2K result  and a combined analysis of both these experiment can now be used to determine the allowed parameter range . The maximal mixing angle restricts the structure of the mass matrix very strongly. Another very strong constrain comes from the CHOOZ result  from the non-observation of oscillation of the electron neutrino into any other neutrinos. For the solar neutrinos  there are a few possible solutions, which are also narrowing down . The small angle solution of the solar neutrinos is almost ruled out. The situation with the sterile neutrinos is even worse. It is not considered to be a favoured solution to the atmospheric neutrinos and also for the solar neutrinos. However, for the consistency of the LSND result  with both the solar and the atmospheric neutrinos we need a sterile neutrino. Thus, although the present popular scheme is to ignore the LSND result and work with a three generation neutrino mass matrix, for completeness we shall also mention a four generation scenario. The three mixing angles of a three generation mass matrix is determined by the mixing angles required for the atmospheric neutrinos, solar neutrinos and the reactor constraint from CHOOZ.

Although the mass squared differences are required to be fairly small compared to what is required for the neutrinos to contribute to the dark matter of the universe , the overall masses of the neutrinos could be large enough to constitute the hot dark matter component of the universe, which is required to explain the large scale structure of the universe. The recent indication of the positive evidence for a neutrinoless double beta decay  points exactly to this interesting solution of the neutrino masses . This result has now generated some interest in the field . If we include this result, the mass matrix for the three generation scenario will have a very little freedom now.

Among other things, there is now a pattern in the mass matrix . Consider a three generation scenario in the flavour basis, when the charged lepton mass matrix is diagonal $`M^{\mathrm{}^{}}=\mathrm{Diag}[m_e,m_\mu ,m_\tau ]`$. In this case the exact maximal mixing for the atmospheric neutrinos implies that the four elements $`M_{22}^\nu ,M_{33}^\nu ,M_{23}^\nu `$ and $`M_{33}^\nu `$ are non-vanishing and constrained. It also implies that $`M_{12}^\nu =M_{13}^\nu `$. The solar neutrino mixing angle then requires $`M_{12}^\nu `$ and $`M_{13}^\nu `$ to be non-vanishing. Finally $`M_{11}^\nu `$ gives the contribution to the neutrinoless double beta decay. This discussion shows that the neutrino mass matrix is completely determined now and we have very little freedom left. Moreover all the elements are required to be non-vanishing. However, since the atmospheric neutrino mixing could be less than maximal and if all uncertainties in the allowed parameters are considered this simple argument does not work exactly.

Assuming the symmetric neutrino mass matrix to be real there are six parameters. All these six parameters are required to explain the atmospheric neutrino anomaly, solar neutrino problem, the neutrinoless double beta decay and satisfy the CHOOZ constraint. The explanation of the hot dark matter is coupled with the neutrinoless double beta decay result, so this is not considered as an independent constraint. The question we would now like to ask is, can we have a neutrino mass scheme satisfying all the present experimental constraints with less than six parameters? What is the minimum number of parameters we require for a neutrino mass matrix, which can satisfy all these constraints. In particular, can we afford to have any elements of the neutrino mass matrix to be vanishing. Exact zero elements in a mass matrix always makes it convenient for model building, so we try to find out if there exists any neutrino mass matrix with zero elements satisfying all these constraints. As a sequel we present a four generation neutrino mass matrix, which satisfies all these results including the LSND result with only five (or even four) parameters.

The various experimental inputs we consider are the following. The neutrinoless double beta decay experiment constrain the $`(11)`$ element of the neutrino mass matrix ($`m_{ee}`$) in the flavour basis (in which the charged lepton mass matrix is diagonal). We define the mixing matrix $`U_{\alpha i}`$ to be the one relating the physical states $`|\nu _\alpha >`$ (in the flavour basis $`\alpha =e,\mu ,\tau `$) to the mass eigenstates $`|\nu _i>`$ (with masses $`m_i`$, $`i=1,2,3`$)

$$|\nu _\alpha >=\underset{i}{}U_{\alpha i}|\nu _i>.$$

Then the present evidence of the neutrinoless double beta decay gives

$$m_{ee}=\underset{i}{}|U_{ei}|^2m_i=(0.050.86)\mathrm{eV}(\mathrm{at}97\%\mathrm{c}.\mathrm{l}.)$$
(1)
with a best fit $`m_{ee}=0.39`$ eV.

The other constraints on the mass eigenvalues are from the atmospheric and the solar neutrinos and the LSND:

$`\mathrm{\Delta }m_{atm}^2`$ $`=`$ $`\{(1.54.8),2.7\}\times 10^3\mathrm{eV}^2`$
$`\mathrm{\Delta }m_{solLMA}^2`$ $`=`$ $`\{(230),4.5\}\times 10^5\mathrm{eV}^2`$
$`\mathrm{\Delta }m_{solSMA}^2`$ $`=`$ $`\{(46),4.7\}\times 10^6\mathrm{eV}^2`$
$`\mathrm{\Delta }m_{LSND}^2`$ $`>`$ $`0.2\mathrm{eV}^2.`$
The last numbers are the best fit values. For solar neutrinos the large mixing angle MSW solution (LMA) is the preferred solution. However, we mention the small mixing angle MSW solution (SMA) for completeness, which is almost ruled out at the 2$`\sigma `$ level. We shall not discuss the SMA solutions in detail. The corresponding mixing angles are:

$`\mathrm{sin}^22\theta _{atm}`$ $`=`$ $`\{(0.871),1\}`$
$`\mathrm{sin}^22\theta _{solLMA}`$ $`=`$ $`\{(0.30.94),0.82\}`$
$`\mathrm{sin}^22\theta _{solSMA}`$ $`=`$ $`\{(0.0010.004),0.0015\}`$
$`\mathrm{sin}^22\theta _{LSND}`$ $`=`$ $`(0.0010.04).`$
The LSND result will be used only in the four generation scenario with a sterile neutrino. In the three generation case there are three mixing angles. One of them is determined by the atmospheric neutrinos, the second angle is determined by the solar neutrinos. For the third angle the CHOOZ constraint is considered:

$$\mathrm{\Delta }m_{eX}^2<10^3\mathrm{eV}^2\mathrm{or}\mathrm{sin}^22\theta _{eX}<0.2$$

We shall not consider any effect of CP violation and hence the mass matrices are assumed to be real.

For a systematic analysis, we start with the possible textures for the mass matrices presented in ref. . We consider all the texture mass matrices, which can explain the maximal mixing for the atmospheric neutrinos and add possible perturbations. Similar to the maximal mixing in the atmospheric neutrino solution, the neutrinoless double beta decay imposes the next strongest constraint on the general structure of the mass matrices. Since the contribution to the neutrinoless double beta decay is larger or equal to the mass squared difference required by the atmospheric neutrino anomaly, the $`M_{11}^\nu `$ must be of the order of any other large elements in the mass matrix. This rules out all the textures with the $`(11)`$ element 0. In a more general analysis it is possible to consider a scenario with vanishing $`(11)`$ element for the largest entry in the mass matrix, but for the present purpose of obtaining a simple texture mass matrix we shall not discuss this possibility.

This would mean that the hierarchical neutrino mass schemes are all ruled out . The large angle solutions to the solar neutrinos are also not allowed when the first two mass eigenvalues have opposite signs. As mentioned above, in a more general case it may be possible to have this texture and still satisfy the LMA solution, but it is not possible to have any simple form of the mass matrix. This argument leaves us with three mass textures

$$M_\nu ^{A1}=m_0\left(\begin{array}{ccc}1& 0& 0\\ 0& 1/2& 1/2\\ 0& 1/2& 1/2\end{array}\right)M_\nu ^{A2}=m_0\left(\begin{array}{ccc}1& 0& 0\\ 0& 1& 0\\ 0& 0& 1\end{array}\right)$$

$$M_\nu ^{A3}=m_0\left(\begin{array}{ccc}1& 0& 0\\ 0& 0& 1\\ 0& 1& 0\end{array}\right),$$
(2)
which can allow for both LMA as well as the SMA solutions. There are three other textures, which can only allow for SMA solutions, they are

$$M_\nu ^{B1}=m_0\left(\begin{array}{ccc}1& 0& 0\\ 0& 1/2& 1/2\\ 0& 1/2& 1/2\end{array}\right)M_\nu ^{B2}=m_0\left(\begin{array}{ccc}1& 0& 0\\ 0& 1& 0\\ 0& 0& 1\end{array}\right)$$

$$M_\nu ^{B3}=m_0\left(\begin{array}{ccc}1& 0& 0\\ 0& 0& 1\\ 0& 1& 0\end{array}\right).$$
(3)
$`m_0`$ is the overall scale in these mass matrices, which is determined by the value of the neutrinoless double beta decay. The $`B`$ solutions are not very interesting, since they cannot give us LMA solutions.

Let us first study the texture $`A1`$. The simplest perturbation that may be considered is

$$m_1^{A1}=m_0\left(\begin{array}{ccc}a& b_1& b_2\\ b_1& 0& 0\\ b_2& 0& 0\end{array}\right).$$
(4)
In this case it is possible to have solutions with $`b_1=0`$ and $`b_2=b`$ or $`b_1=b`$ and $`b_2=0`$, which are exactly equivalent. Different choices for the parameters $`a`$ and $`b`$ can now give the SMA or the LMA solutions. This three parameter mass matrix with non zero element depends on the condition, $`[m_1^{A1}]_{22}=[m_1^{A1}]_{33}=[m_1^{A1}]_{23}=[m_1^{A1}]_{32}`$. A few representative sets of the parameters which allow the LMA and SMA solutions are:

$`(1)SMA`$ $`:`$ $`m_0=0.05;a=0.001;b=0.00002;`$
$`(2)LMA`$ $`:`$ $`m_0=0.05;a=0.003;b=0.002;`$
$`(3)LMA`$ $`:`$ $`m_0=0.05;a=0.003;b_1=b_2=0.001;`$
We discuss these solutions briefly. These solutions correspond to the partial degenerate case, where two of the masses are degenerate. In this case it is not possible to have a neutrinoless double beta decay contribution more than the mass required for the atmospheric neutrinos. So, we get an effective mass contributing to the neutrinoless double beta decay to be $`0.05`$. In all the cases the mass squared difference between the states containing the $`\nu _\mu `$ and $`\nu _\tau `$ is around $`\mathrm{\Delta }m_{atm}^20.0025`$ eV, which is required for the atmospheric neutrinos. The mixing angle for the atmospheric neutrinos is maximal or almost maximal ($`\mathrm{sin}^22\theta _{atm}>0.95`$). In (1), the mass squared difference for solar neutrinos comes out to be $`\mathrm{\Delta }m_{sol}^25\times 10^6`$ eV2 with a mixing angle $`\mathrm{sin}^22\theta _{sol}0.001`$. In (2), we get $`\mathrm{\Delta }m_{sol}^22.5\times 10^5`$ eV2 with a mixing angle $`\mathrm{sin}^22\theta _{sol}0.33`$. In (3), there are no zero elements, but since $`b_1=b_2`$, we get exactly maximal mixing for atmospheric neutrinos $`\mathrm{sin}^22\theta _{atm}=1`$. For the solar neutrinos the solution is similar to the case (2), $`\mathrm{\Delta }m_{sol}^22.5\times 10^5`$ eV2 with a mixing angle $`\mathrm{sin}^22\theta _{sol}0.33`$.

For the texture $`A2`$, it is not possible to have any elements to be vanishing. The atmospheric neutrino maximal mixing requires that the $`(23)`$ and the $`(32)`$ elements are non-vanishing. For maintaining the maximal mixing for atmospheric neutrinos, we also need the $`(12)`$ and the $`(13)`$ elements to be equal. Thus one of the possible perturbations to the mass matrix $`A2`$ is

$$m_1^{A2}=m_0\left(\begin{array}{ccc}a& b& b\\ b& 0& b\\ b& b& 0\end{array}\right).$$
(5)
The SMA solution is not possible with any simple form of the perturbations. A representative set for the LMA solution is: $`m_0=0.4`$ eV, $`a=0.0003`$ and $`b=0.003`$, which gives $`\mathrm{\Delta }m_{sol}^26.3\times 10^5`$ eV2 with a mixing angle $`\mathrm{sin}^22\theta _{sol}0.91`$ and $`\mathrm{\Delta }m_{atm}^20.0028`$ eV with exactly maximal mixing.

The most interesting case comes out to be the $`A3`$ case. All the results may be accomodated with one parameter perturbation

$$m_1^{A3}=m_0\left(\begin{array}{ccc}a& 0& a\\ 0& 0& 0\\ a& 0& 2a\end{array}\right).$$
(6)
Now the complete mass matrix $`m^\nu =M_\nu ^{A3}+m_1^{A3}`$ will also have a few zero elements ($`m_{22}^\nu =m_{12}^\nu =m_{21}^\nu =0`$). Although the allowed range is not very wide, there exist solutions, like $`a=0.003`$ with $`m_0=0.4`$ eV. The predictions are, $`\mathrm{\Delta }m_{sol}^22\times 10^4`$ eV2 with a mixing angle $`\mathrm{sin}^22\theta _{sol}0.33`$ and $`\mathrm{\Delta }m_{atm}^20.0023`$ eV with almost maximal mixing. Similar results come from two other possible perturbations with this $`A3`$ texture

$$m_0\left(\begin{array}{ccc}a& a& a\\ a& 0& 0\\ a& 0& 2a\end{array}\right)\mathrm{and}m_0\left(\begin{array}{ccc}a& 0& a\\ 0& a& 0\\ a& 0& a\end{array}\right)$$
(7)
With such simple structures it is not possible to have a wider range of parameters or accomodate the SMA solution.

For the mass matrix with no vanishing elements, it is now possible to give a simple parametrization which guarantees a maximal mixing for the atmospheric neutrinos and gives the neutrinoless double beta decay

$$_\nu =m_0\left(\begin{array}{ccc}m_{ee}& a& a\\ a& b+c& bc\\ a& bc& b+c\end{array}\right).$$
(8)
The neutrinoless double beta decay determines the element $`m_{ee}`$. The textures $`A1`$, $`A2`$ and $`A3`$ are the limiting cases with $`a,cb`$; $`ab=c`$ and $`ab=c`$, respectively. The CHOOZ constraint is satisfied and the solar neutrino solutions are obtained with suitable choice of $`a`$ and $`c`$.

In the case of four generations the analysis becomes more involved. Only the mass matrices with minimum number of parameters have been studied in this context . The simplest of these models require four parameters , while other four-generation mass matrices require five or more parameters with two identical diagonal elements . We generalise the simplest of these mass matrices  to include the neutrinoless double beta decay result and in addition get the correct mixing angle for the solar neutrinos . In the minimal version of this mass matrix only maximal mixing was possible for the LMA solution. We present a mass matrix with only 5 parameters, which can explain all the experiments including the neutrinoless double beta decay and the LSND result.

The mass matrix can be written in the basis $`[\nu _e,\nu _\mu ,\nu _\tau ,\nu _s]`$ as

$$_{4\nu }=\left(\begin{array}{cccc}m& 0& a& d\\ 0& c& b& 0\\ a& b& 0& 0\\ d& 0& 0& m\end{array}\right).$$
(9)
We can further economise by identifying two parameters $`m=d`$, making it effectively a four-parameter mass matrix.

We discuss the solution briefly. The parameter $`m`$ determines the amount of neutrinoless double beta decay. The oscillation between the states $`\nu _e`$ and $`\nu _s`$ explains the solar neutrino problem. The mixing angle now becomes, $`\mathrm{sin}^22\theta _{sol}=d^2/(m^2+d^2)`$. A simple choice of $`d=m`$ gives $`\mathrm{sin}^22\theta _{sol}=0.5`$, which is consistent with present data. Restricting ourselves to $`cb`$ ensures a maximal mixing between $`\nu _\mu `$ and $`\nu _\tau `$, as required by the atmospheric neutrinos. The mass squared difference for the atmospheric neutrinos is given by $`2bc`$ and that for the LSND is $`b^2d^2m^2`$. There are no simple expressions for the mass squared difference required for the solar neutrinos and the mixing angle for the LSND result. Numerically these predictions come out as required. For completeness we present a representative set of the values of these parameters (all parameters are in eV), $`a=0.03;b=0.6;c=0.003;d=m=0.1;`$ which gives, $`m_{ee}=0.1`$ eV,
$`\mathrm{\Delta }m_{sol}^2=7\times 10^5`$ eV2, $`\mathrm{sin}^22\theta _{sol}=0.5`$,
$`\mathrm{\Delta }m_{atm}^2=0.0027`$ eV2, $`\mathrm{sin}^22\theta _{atm}=1`$,
$`\mathrm{\Delta }m_{LSND}^2=0.34`$ eV2, $`\mathrm{sin}^22\theta _{LSND}=0.003`$.
This appears to be the simplest four-generation mass matrix with texture zeroes, which can explain all experiments in neutrino physics.

We have not mentioned about the LOW, Just-so and Vacuum oscillation solutions of the solar neutrino problem. It has been shown in ref  that in a general analysis these solutions are ruled out when the radiative corrections are considered in conjunction with the present result on the neutrinoless double beta decay. However, in a more detailed analysis  it has been pointed out that the LOW solution is allowed in some special cases. But from the point of constructing a simple form of the texture mass matrix we could not find any solution, which allows these solutions. In the four generation case the mass matrix we presented can allow for a vacuum solution for some choice of parameters, similar to the earlier analysis of ref .

In summary, we try to obtain the simplest forms of the mass matrices consistent with all the present experiments including the neutrinoless double beta decay. We present possible mass matrices with vanishing elements. We also present a simple form of the mass matrix with four parameters, which can reproduce all possible allowed mass matrices. We further present a four generation mass matrix with five parameters, which can explain all the experiments.

Acknowledgements: One of us (US) would like to thank the Max-Planck-Institute für Kernphysik, Heielberg for hospitality.