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# 1 Introduction

## 1 Introduction

Several years ago, in a pioneering investigation, ’t Hooft studied $`U(N_c)`$ gauge theories in the limit $`N_c\mathrm{}`$ with $`C_t=g^2N_c`$ kept constant . He showed that only planar diagrams with quarks at the edges dominate and therefore some non-perturbative $`QCD`$ physical observables can be computed in this limit. He proposed two dimensional models  with important features of QCD, but simple enough to sum explicitly all planar diagrams in the meson spectrum computation.

Recently, the overlap formulation  has made it possible to introduce a lattice Dirac operator $`D`$ which preserves a lattice form of chiral symmetry at finite cut-off . As a consequence the $`U_A(1)`$ chiral anomaly is recovered à la Fujikawa  and the Dirac Operator has exact chiral zero modes for topologically non-trivial background configurations . A precise and unambiguous implementation of the Witten–Veneziano formula can be obtained .

These theoretical developments generated a renewed interest in ’t Hooft’s results and prompted us to perform an exploratory numerical investigation of a class of two dimensional non-Abelian models with overlap lattice fermions. Precisely, we have simulated models of $`QCD_2`$ with $`U(N_c)`$ and $`SU(N_c)`$ color groups for $`N_c=2,3,4`$ ($`N_f=0,1,2`$) imposing the ’t Hooft’s condition $`C_t=g^2N_c=\text{const}`$. Our systems are small enough that we could compute the fermionic propagator $`D^1`$ and $`det(D)`$ exactly following the scheme used in  (see Refs.  and  for more refined implementations in two and four dimensions).

For $`U(N_c)`$ models we have found many background gauge configurations with zero modes in the fermionic operator. By counting them and averaging over the configurations we have computed the quenched topological susceptibility obtaining values in very good agreement with the analytic results. We have computed the chiral condensate for $`N_f=1`$ which turns out to be compatible with a non-zero value. For $`SU(N_c)`$ models we have not found any configuration with exact zero modes as expected since these models have an exact $`U_A(1)`$ symmetry in the chiral limit.

From two-point correlation functions of fermion bilinears we have extracted the meson masses and the corresponding decay constants. In the $`U(N_c)`$ case the $`\eta ^{}`$ mass in the chiral limit verifies the Witten-Veneziano relation  within errors for each $`N_c`$. The pion masses verify quite well the expected functional dependence $`M_\pi ^2m_q`$ . For $`SU(N_c)`$ models our data favor the functional dependence $`M_\pi m_q^{2/3}`$ . In both cases, at fixed $`N_f`$, data exhibit universality in $`N_c`$ and quenched results get closer and closer to unquenched ones when $`N_c`$ increases.

In the next section we shall briefly remind the reader of some properties of the ’t Hooft model in the continuum. In section 3 we define the overlap regularization we have implemented numerically. In section 4 we present our numerical results for the meson spectra and decay constants. In Section 5 we compute the topological susceptibility and we compare the $`\eta ^{}`$ mass with the one extracted from the Witten-Veneziano formula. In section 6 we report our results for the chiral condensates. Section 7 is devoted to some concluding remarks.

## 2 The ’t Hooft Model in the Continuum

We consider two-dimensional models with color group $`U(N_c)`$ and $`SU(N_c)`$ with $`N_f`$ degenerate flavors defined by the action

$$S=d^2x\left[\frac{1}{2}\text{tr}F_{\mu \nu }F_{\mu \nu }+\underset{i=1,N_f}{}\overline{\psi }_i(\gamma _\mu D_\mu +m_q)\psi _i\right]$$
(1)
The $`\psi `$ is a $`N_f`$-dimensional fermion multiplet111Color and spinor indices are suppressed throughout the paper. and we use the following representation of the two-dimensional $`\gamma `$-matrices

$$\gamma _1=\sigma _1,\gamma _2=\sigma _2,\gamma _5=i\gamma _1\gamma _2=\sigma _3$$
(2)
where $`\sigma _i`$ are the Pauli matrices. In Eq. (1) $`D_\mu =_\mu +igA_\mu `$, where $`A_\mu =A_\mu ^At^A`$ is the gauge potential and $`t^A`$ are the $`N_c^2`$ or $`N_c^21`$ generators for the groups $`U(N_c)`$ or $`SU(N_c)`$ respectively, normalized according to $`\text{tr}(t^At^B)=1/2\delta ^{AB}`$. The field strength reads $`F_{\mu \nu }=F_{\mu \nu }^At^A`$, where

$$F_{\mu \nu }^A=_\mu A_\nu ^A_\nu A_\mu ^Agf^{ABC}A_\mu ^BA_\nu ^C$$
(3)
The models described in Eq. (1) are super-renormalizable and therefore $`g`$ and $`m_q`$ are finite bare parameters. ’t Hooft studied the $`U(N_c)`$ models in the limit

$$N_c\mathrm{},g^2N_c=C_t=\text{constant}$$
(4)
which corresponds to take only planar diagrams with no fermion loops .

### 2.1 The $`U(N_c)`$ models

The massless action in Eq. (1) has an $`U_V(N_f)U_A(N_f)`$ flavor symmetry. The $`U_V(1)`$ symmetry is preserved while the $`U_A(1)`$ is softly broken by the quark mass $`m_q`$ and explicitly broken by the anomaly which in two dimensions appears in two-point functions, not in triangle loops . The corresponding singlet Ward identities are

$`_\mu V_\mu (x)`$ $`=`$ $`0`$ (5)
$`_\mu A_\mu (x)`$ $`=`$ $`2N_fQ(x)+2m_qP(x)`$ (6)
where

$$V_\mu (x)=\overline{\psi }(x)\gamma _\mu \psi (x),A_\mu (x)=iϵ_{\mu \nu }V_\nu (x)=\overline{\psi }(x)\gamma _\mu \gamma _5\psi (x),P(x)=\overline{\psi }(x)\gamma _5\psi (x)$$
(7)
and the topological charge density reads

$$Q(x)=\frac{g\sqrt{N_c}}{4\pi }ϵ_{\mu \nu }F_{\mu \nu }^0(x)$$
(8)
where $`F_{\mu \nu }^0`$ is the Abelian field strength. The Ward identities associated to the non-singlet ($`N_f>1`$) axial and vector symmetries are given by

$`_\mu V_\mu ^f(x)`$ $`=`$ $`0`$ (9)
$`_\mu A_\mu ^f(x)`$ $`=`$ $`2m_qP^f(x)`$ (10)
where $`V_\mu ^f`$, $`A_\mu ^f`$ and $`P_\mu ^f`$ are defined as in Eq.(7), but with the insertion of the proper flavor generator.

The topological charge of a $`U(N_c)`$ background gauge configuration is

$$Q=d^2xQ(x)=\frac{g\sqrt{N_c}}{4\pi }d^2xϵ_{\mu \nu }F_{\mu \nu }^0(x)$$
(11)
and it is related to the difference between the number of positive ($`n_+`$) and negative ($`n_{}`$) eigenvalues of the Dirac operator through the Atiyah-Singer theorem

$$Q=n_{}n_+$$
(12)
In two dimensions the vanishing theorem ensures that only $`n_+`$ or $`n_{}`$ is non-zero . The topological susceptibility $`\chi `$ in the pure gauge theory is

$$\chi =d^2xQ(x)Q(0)|_{YM}=\frac{C_t}{4\pi ^2}$$
(13)
where the expectation values $`\mathrm{}|_{YM}`$ in Eq. (13) have been taken in the theory without fermion fields.

Since the $`U_A(1)`$ symmetry is anomalous, for $`N_f=1`$ one can have a non-zero chiral condensate  $`\overline{\psi }\psi `$ without violating the Mermin-Wagner theorem . It is related to the topological susceptibility in the full theory as

$$\chi =m_q\overline{\psi }\psi +O(m_q^2)$$
(14)
On the contrary, for $`N_f>1`$ a non-zero condensate would spontaneously break the $`SU_A(N_f)`$ symmetry.

The meson spectrum of the two-flavor $`U(N_c)`$ models exhibits a pseudoscalar flavor-singlet excitation ($`\eta ^{}`$) and flavor-triplet quark-antiquark bound states (pions). The $`\eta ^{}`$ is massive due to the anomaly  and its mass in the chiral limit is

$$M_\eta ^{}^2=N_f\frac{g^2}{\pi }=N_f\frac{C_t}{N_c}\frac{1}{\pi }$$
(15)
The Witten-Veneziano formula  for the $`U(N_c)`$ models gives

$$M_\eta ^{}^2=\frac{4N_f}{f_\pi ^2}\chi $$
(16)
where $`f_\pi `$ is the pion decay constant. By inverting Eq.(16), assuming that it is an exact relation between the $`\eta ^{}`$ mass and the topological susceptibility and taking into account Eqs. (13), (15) and (16) one gets

$$f_\pi =\sqrt{\frac{N_c}{\pi }}$$
(17)
In the $`N_c\mathrm{}`$ limit and for $`m_q\sqrt{C_t/\pi }`$, the pion mass $`M_\pi `$ as a function of the quark mass $`m_q`$ reads

$$M_\pi ^2=2\sqrt{\frac{C_t\pi }{3}}m_q+\mathrm{}$$
(18)
It is interesting to note that $`M_\pi ^2`$ is linear at the leading order in the quark mass like in four-dimensional $`QCD`$ and the coefficient in front of $`m_q`$ is expected to be exact in the $`N_c\mathrm{}`$ limit .

### 2.2 The $`SU(N_c)`$ models

Analogously to the previous case, the massless action (1) of two dimensional $`SU(N_c)`$ models has an exact $`U_V(N_f)U_A(N_f)`$ flavor symmetry. Since in this case there is no Abelian field strength component $`F_{\mu \nu }^0`$, the $`U_A(1)`$ symmetry is only softly broken by the quark mass $`m_q`$. Therefore the Dirac operator should not have any zero-modes.

In the limit $`N_c\mathrm{}`$, a non-zero chiral condensate was obtained in

$$\overline{\psi }\psi =N_c(\frac{g^2N_c}{12\pi })^{\frac{1}{2}}=\frac{g}{\sqrt{12\pi }}N_c^{\frac{3}{2}}$$
(19)
and a Berezinski-Kosterlitz-Thouless phase transition was advocated to reconcile this result with the Mermin-Wagner theorem . This behavior would favor the argument that in the limit $`N_c\mathrm{}`$ both $`U(N_c)`$ and $`SU(N_c)`$ gauge groups should describe the same physics .

The meson spectrum of the $`SU(N_c)`$ models exhibits only pions. For $`N_f=1`$ and the $`SU(2)`$ color group their mass has been computed in  in the semiclassical WKB approximation

$$M_\pi ^2=\frac{9}{\pi }(2^7C_t)^{\frac{1}{3}}(\frac{e^\gamma }{\pi })^{\frac{4}{3}}m_q^{\frac{4}{3}}+\mathrm{}$$
(20)
## 3 The Overlap Dirac operator

We have implemented the lattice action

$$S=S_G(U)+\underset{i=1,N_f}{}\underset{x,y}{}\overline{\psi }_i(x)D_{m_q}(x,y)\psi _i(y)$$
(21)
where $`S_G(U)`$ is the standard Wilson gauge action

$$S_G(U)=\beta \underset{x,\mu <\nu }{}\left[1\frac{1}{2N_c}\text{Tr}(U_{\mu \nu }(x)+U_{\mu \nu }^{}(x))\right]$$
(22)
$`\beta =2N_c/(ga)^2`$, $`a`$ and $`g`$ being the lattice spacing and bare coupling constant and

$$U_{\mu \nu }(x)=U_\mu (x)U_\nu (x+a\widehat{\mu })U_\mu ^{}(x+a\widehat{\nu })U_\nu ^{}(x)$$
(23)
In Eq. (21)

$$D_{m_q}(x,y)=\left[(1\frac{m_qa}{2})D(x,y)+m_q\delta _{xy}\right]$$
(24)
where the Neuberger-Dirac operator is defined as

$$D\frac{1}{a}\left(1+(D_W\frac{1}{a})\left[(D_W^{}\frac{1}{a})(D_W\frac{1}{a})\right]^{\frac{1}{2}}\right)$$
(25)
$`D_W`$ is the Wilson-Dirac operator

$$D_W=\frac{1}{2}\gamma _\mu (_\mu +_\mu ^{})\frac{1}{2}a_\mu ^{}_\mu $$
(26)
where

$`_\mu \psi _i(x)`$ $`=`$ $`{\displaystyle \frac{1}{a}}\left[U_\mu (x)\psi _i(x+a\widehat{\mu })\psi _i(x)\right]`$ (27)
$`_\mu ^{}\psi _i(x)`$ $`=`$ $`{\displaystyle \frac{1}{a}}\left[\psi _i(x)U_\mu ^{}(xa\widehat{\mu })\psi _i(xa\widehat{\mu })\right]`$ (28)
The Neuberger Dirac operator is $`\gamma _5`$-hermitian, i.e. $`D^{}=\gamma _5D\gamma _5`$, and satisfies the Ginsparg-Wilson relation

$$\gamma _5D^1+D^1\gamma _5=a\gamma _5$$
(29)
which guarantees that in the chiral limit the lattice action (21) is invariant under the continuum symmetry

$$\delta \psi _i=\gamma _5(1aD)\psi _i,\delta \overline{\psi _i}=\overline{\psi _i}\gamma _5$$
(30)
As a consequence the $`U_A(1)`$ anomaly, if present, is recovered à la Fujikawa  and the Dirac operator has exact chiral zero modes for topologically non-trivial gauge field configurations . The analogous flavor non-singlet chiral transformations are obtained by including a flavor group generator in Eq. (30).

From Eq. (29) one can derive the following identities ($`a=1`$)

$$D_{m_q}^{}D_{m_q}=(1\frac{m_q^2}{4})\left[D+D^{}\right]+m_q^2$$
(31)
$$D_{m_q}^1=\left(\frac{1}{1+\frac{m_q}{2}}D^{}+\frac{m_q}{1\frac{m_q^2}{4}}\right)\frac{1}{\left[D+D^{}\right]+m_q^2\left(1\frac{m_q^2}{4}\right)^1}$$
(32)
which turns out to be useful in the numerical implementation.

## 4 The Pion Masses and Decay Constants

In order to study the response of the overlap Dirac operator in the presence and absence of the chiral anomaly and at the same time to analyze the scaling of the physical observables with $`N_c`$ (at fixed $`N_f`$), we have performed extensive simulations of $`U(N_c)`$ and $`SU(N_c)`$ models for $`N_c=2,3,4`$. We have generated the gauge configurations with a standard Metropolis Monte Carlo algorithm according to the gauge action in Eq. (22). To avoid the Gross-Witten phase transition  we have chosen $`C_t=g^2N_c=4/3`$, which corresponds to $`\beta =6`$ for $`N_c=2`$, $`\beta =13.5`$ for $`N_c=3`$ and $`\beta =24`$ for $`N_c=4`$. We have generated $`500`$ independent configurations for $`N_c=2`$, $`300`$ for $`N_c=3`$ and $`150`$ for $`N_c=4`$ separated by $`10000`$ sweeps of the whole lattice. For all gauge groups we have fixed the same dimensions in lattice units, i.e. $`N_t=N_x=18`$. Consequently the Neuberger-Dirac operator is a complex matrix of dimension $`1296\times 1296`$ for $`N_c=2`$, $`1944\times 1944`$ for $`N_c=3`$ and $`2592\times 2592`$ for $`N_c=4`$. We could diagonalize exactly the hermitian operator $`D+D^{}`$ by using full matrix algebra routines with the resources available to us. By using Eq. (31) we have computed the eigenvalues of the massive Neuberger operator and its determinant and with Eq. (32) we have determined the propagators of the massive fermions. We have explicitly checked that, for each of the fermionic masses $`m_q=0.04,0.05,0.06,0.07,0.08,0.1`$, the lattice spans at least four pion correlation lengths. The effects of dynamical fermions have been included by weighting the observables with the appropriate powers of the fermion determinant. The smallness of the $`18\times 18`$ lattice warrants this procedure , which would lead to an unacceptable large variance on larger systems.

The meson masses and the decay constants have been extracted in the standard manner from the vector correlator at zero momentum

$$\underset{x,x^{},y}{}V_1(x,y)V_1(x^{},y+t)$$
(33)
where the non-singlet vector current we have used is

$$V_\mu (x,y)=\overline{\psi }_1(x,y)\gamma _\mu [(1\frac{a}{2}D)\psi _2](x,y)$$
(34)
In Table 1 we report the pion mass squared for the $`U(N_c)`$ models with two flavors of dynamical fermions and in the quenched approximation. The quenched results get closer to the unquenched two-flavor ones when $`N_c`$ gets larger. Figure 1 shows $`M_\pi ^2`$ as a function of the quark mass for $`N_f=2`$ and provides evidence of universality in $`N_c`$ for the pion masses.

According to Eq. (18), $`M_\pi ^2`$ should have a linear dependence in $`m_q`$ and it is expected to vanish in the chiral limit. From a fit

$$\frac{M_\pi ^2}{g^2N_c}=A+B\frac{m_q}{g\sqrt{N_c}}$$
(35)
we obtained $`A=0.013(17)`$ and $`B=1.57(19)`$ for $`N_c=2`$, $`A=0.007(4)`$ and $`B=1.54(4)`$ for $`N_c=3`$ and $`A=0.006(8)`$ and $`B=1.66(9)`$ for $`N_c=4`$. In order to carefully determine the systematic error affecting $`B`$, further simulations would be necessary that go beyond the scope of the present investigation.

The pion decay constants $`f_\pi `$ turns out to be almost constant in $`m_q`$ within our statistical errors. Their values in the chiral limit are reported in Table 2.

In Table 3 we report the pion masses for the $`SU(N_c)`$ models with one and two flavor of dynamical fermions and in the quenched approximation.

Figure 2 shows the pion masses for $`N_f=2`$ and reveals also in this case a universality in $`N_c`$ already for $`N_c=2,3,4`$.

According to Eq. (20), $`M_\pi ^2`$ should have an $`m_q^{2/3}`$ quark mass dependence and should vanish for $`m_q=0`$. From a fit

$$\frac{M_\pi }{g\sqrt{N_c}}=A+B(\frac{m_q}{g\sqrt{N_c}})^{\frac{2}{3}}$$
(36)
we got $`A=0.023(26)`$ and $`B=1.52(12)`$ for $`N_c=2`$, $`A=0.046(43)`$ and $`B=1.55(17)`$ for $`N_c=3`$ and $`A=0.01(4)`$ and $`B=1.79(12)`$ for $`N_c=4`$, where again the errors are statistical only. We performed also a fit of the form

$$M_\pi /g\sqrt{N_c}=C\left(m/g\sqrt{N_c}\right)^\gamma $$
(37)
and we obtained a value of $`\gamma `$ compatible with $`2/3`$ for $`N_c=2,3,4`$.

The values of the pion decay constants $`f_\pi `$ in the chiral limit for the $`SU(N_c)`$ models are reported in Table 4.

## 5 The Witten-Veneziano Relation and the $`\eta ^{}`$ Mass

The topological charge of a given background configuration can be computed by counting the number of zero modes of the overlap Dirac operator. Since we have diagonalized exactly the overlap operator, we could compute the quenched topological susceptibility $`\chi `$ by averaging the square of the topological charge, normalized with the volume, over the configurations. In Table 5 we report the results we have obtained for the various $`N_c`$.

Even if with increasing $`N_c`$ the topological susceptibility get closer and closer to the analytical value $`\chi =0.0337`$ given in Eq. (13), more accurate studies of discretization and finite size effects, that goes beyond the scope of our exploratory investigation, are required to reach a final conclusion. In fact if the magnitude of these systematic uncertainties is different for the gauge groups, they would spoil any extrapolation to $`N_c\mathrm{}`$. For example, building on a trade-off between spatial and internal degrees of freedom that prompted the introduction of the $`N_c\mathrm{}`$ single plaquette model , one could heuristically argue that the theory should be less affected by finite size effects for increasing $`N_c`$. To try to estimate finite size effects in the worst case, we computed the value of the topological susceptibility of the $`U(2)`$ model for the volume $`V=24\times 24`$ and we obtained $`\chi =0.0316(24)`$. The difference of this value with the analogous one in Table 5 gives a rough estimate of the systematic error induced by finite volume effects on $`\chi `$.

For $`SU(N_c)`$ model we directly checked that there are no zero modes for each gauge field configuration and therefore the topological charge is always zero.

From the values of $`\chi `$ reported in Table 5 and the pion decay constants at $`N_f=0`$ given in Table 2, we have computed $`M_\eta ^{}^2`$ for $`N_f=1`$ given in Table 6 (statistical errors only). It turns out that the WV relation is satisfied for all $`U(N_c)`$ gauge groups within our overall uncertainties.

The singlet pseudoscalar correlation functions are given by differences between connected and disconnected contributions and therefore they are noisier with respect to the non-singlet case. To have an independent determination of the $`\eta ^{}`$ mass for $`N_f=1`$, we resorted the method proposed in . It exploits the quenched two-loop disconnected $`\mathrm{\Gamma }_q^{\text{2-loop}}`$ and one-loop connected $`\mathrm{\Gamma }_q^{\text{1-loop}}`$ contributions to the $`\eta ^{}`$ propagator

$$\mathrm{\Gamma }_q(t)=𝑑xP(x,t)P(0,0)|_{\mathrm{quenched}}$$
(38)
where the singlet pseudoscalar density is defined as

$$P(x,t)=\overline{\psi }(x,t)\gamma _5[(1\frac{a}{2}D)\psi ](x,t)$$
(39)
The formula we have used reads

$$M_\eta ^{}^2=2M_\pi \underset{t\mathrm{}}{lim}\frac{\mathrm{\Gamma }_q^{\text{2-loop}}(t)}{|t|\mathrm{\Gamma }_q^{\text{1-loop}}(t)}$$
(40)
The results we have obtained, reported in Tab. 6, compares remarkably well with the analytic result in the chiral limit.

## 6 Chiral condensate

The chiral condensate can be expressed in terms of the eigenvalues $`\lambda _i=1+e^{i\theta _i}`$ of the Neuberger-Dirac operator as ($`a=1`$)

$$\mathrm{\Sigma }=\frac{1}{N_fg\sqrt{N_c}}\overline{\psi }(1\frac{1}{2}D)\psi =\frac{1}{g\sqrt{N_c}V}\frac{(\text{det}D_{m_q})^{N_f}F(Q,m_q,\mathrm{cos}\theta _i)_U}{(\text{det}D_{m_q})^{N_f}_U}$$
(41)
where

$$F(Q,m_q,\mathrm{cos}\theta _i)=\frac{|Q|}{m_q}+\frac{m_q}{2}\underset{i,\mathrm{cos}\theta _i1}{}\frac{1\mathrm{cos}\theta _i}{(1+\frac{m_q^2}{4})+(1\frac{m_q^2}{4})\mathrm{cos}\theta _i}$$
(42)
and using Eq. (31)

$$(\text{det}D_{m_q})^{N_f}=m_q^{N_f|Q|}\underset{i,\mathrm{cos}\theta _i1}{}\left[\left(1\frac{m_q^2}{4}\right)2(1+\mathrm{cos}\theta _i)+m_q^2\right]^{\frac{N_f}{2}}$$
(43)
For all the groups we have computed the chiral condensate by using the direct definition in Eq. (41). As a representative example, in Fig. 3 we compare the values of the $`U(2)`$ and $`SU(2)`$ chiral condensates for $`N_f=1`$ computed up to $`m_q/g\sqrt{N_c}=0.0346`$ in order to limit the finite size effects. A chiral extrapolation of these plots hints to a finite and zero value of the $`U(2)`$ and $`SU(2)`$ chiral condensates, respectively.

In Fig. 4 we show the chiral condensate for all $`U(N_c)`$ models with $`N_f=1`$. They have been computed by using the definition in Eq. (41) and the one from the Axial Ward Identity in Eq. (14) obtained by neglecting the $`O(m_q^2)`$. The comparison is interesting because the mass dependence of the two quantities is different. Again both the determinations point in the direction of non-zero condensates.

An interesting improvement in the determination of the condensates in the chiral limit could be obtained by implementing in two dimensions a finite volume technique analogous to the one proposed in four dimensions in Refs. . Moreover the use of algorithms which generate directly dynamical configurations could help in reducing the fluctuations induced by the re-weighting of the observables with the fermionic determinant.

## 7 Conclusions

We have performed an exploratory numerical study on the lattice of two dimensional models defined by the gauge groups $`U(N_c)`$ and $`SU(N_c)`$ ($`N_c=2,3,4`$) and $`N_f=0,1,2`$ degenerate fermions introduced by using the Neuberger-Dirac operator. Our results prove that the computation is feasible and it would be interesting to further pursue this line of research with a more detailed analysis, especially of discretization and finite size effects, that goes beyond the scope of our present investigation.

We have found that within our statistical errors the pion masses verify quite well the expected functional dependence $`M_\pi ^2m_q`$ and $`M_\pi m_q^{2/3}`$ for $`U(N_c)`$ and $`SU(N_c)`$ models respectively. In both cases, at fixed $`N_f`$, data exhibit universality in $`N_c`$ and quenched results get closer and closer to unquenched ones when $`N_c`$ increases.

As expected from an analysis of the symmetries of the models, for $`SU(N_c)`$ groups we have not found any background gauge configuration with exact zero modes in the fermionic operator. On the other hand, many background gauge configurations with exact zero modes were found for the $`U(N_c)`$ models. By counting them and averaging over the configurations we have computed the quenched topological susceptibility obtaining values in good agreement with the analytic results. By using the meson decay constants extracted from the two-point functions, our data verify the Witten-Veneziano relation within errors for each $`N_c`$. Even if we could not safely extrapolate our data to the chiral limit, we have produced evidences that the chiral condensate for $`N_f=1`$ is compatible with a non-zero value.

Of course, one would be interested to know how close real $`QCD`$ is to the large $`N_c`$ limit. In Refs.  it was pointed out, on the basis of a study of three and four dimensional pure gauge theories, that even the $`SU(2)`$ color group is close to $`SU(\mathrm{})`$. Although our analysis is limited to $`QCD_2`$, remarkably enough we saw that even with dynamical quarks 2, 3 and 4 colors appear to be in the same universality class, i.e. the physical quantities are degenerate in $`N_c`$ within the errors.

Although our study is exploratory, the results we have obtained are very gratifying and indicate that it would be interesting to perform a deeper analysis in two dimensions and eventually extend it to four dimensions. In particular one could study within our computational scheme the baryons that are expected to be the $`QCD`$ solitons . An interesting improvement in the determination of the condensates in the chiral limit could be obtained by implementing finite volume techniques in two dimensions. Moreover the use of algorithms which generate directly dynamical configurations could help in reducing the fluctuations induced by the re-weighting of the observables with the fermionic determinant and therefore would allow to simulate larger lattices.

## Acknowledgments

We warmly thank G.C. Rossi for many illuminating discussions. We wish to thank A. Gonzalez-Arroyo and H. Neuberger for interesting discussions. This work has been supported in part under DOE grant DE-FG02-91ER40676. The work of F.B. is supported in part by an INFN Postdoctoral Fellowship. He thanks the members of the Theoretical Particle Physics Group at Boston University for their kind hospitality.


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# Search for variations in circular-polarization spectra of the magnetic white dwarf LP 790-29Based on observations collected at the European Southern Observatory, Paranal, Chile (ESO Programme 65.H-0293)

## 1 Introduction

LP 790-29 belongs to a small group of magnetic white dwarfs which were suspected to be polarimetrically constant (West west89 (1989); Schmidt & Norsworthy schmidt91 (1991)) implying rotational periods of more than 100 years. Alternatively, the non-detection of variations in the polarization can also mean a rotationally symmetric magnetic field geometry or a rotational period too short (P$`<`$10 minutes, Schmidt & Norsworthy schmidt91 (1991)) to be time-resolved as yet. The shortest period of 12 minutes found in a (magnetic) white dwarf was measured in RE J0317$``$853 (Barstow et al. barstow95 (1995); Burleigh et al. burleigh99 (1999)) meaning either that angular momentum is conserved to a higher degree or that the star is the product of merging. Segretain et al. (segretain97 (1997)) predicted rotational velocities of about 1000 km/sec ($`P\mathrm{\hspace{0.17em}40}`$ sec) from their models of merging white dwarfs.

If angular momentum is completely conserved during stellar evolution, rotational periods just above the break-up limit of a few seconds are even possible in the case of single white dwarfs. If any of the strongly magnetic white dwarfs really turns out to be an extremely fast rotator it may generate a significant anisotropic moment of inertia and thereby gravitational radiation measurable with space interferometers (Heyl heyl00 (2000)).

Since such a fast rotation cannot be excluded from previous observations we obtained highly time-resolved flux and circular-polarization spectra of LP 790-29, continuing our search for short rotational periods in white dwarf. Friedrich & Jordan (friedrich01 (2001)) have started such a search with a broad-band photometric study of the linear polarization in the famous magnetic white dwarf Grw+708247. So far, no indications for fast rotation could be found, which means that the angular momentum has been almost completely lost during stellar evolution. Recently, long-term variations in the polarization of GD 229 and G 240-7 have been observed, from which a rotational period of about 100 years can be deduced (Berdyugin & Piirola berdyugin99 (1999)). The puzzling slow rotation of most white dwarf stars is usually explained by magnetic braking of the stellar core during the process of bipolar outflows that may produce the observed bipolar planetary nebulae (Blackman et al. 2001). Even without a magnetic field a third dredge-up can very efficiently transport angular momentum from the core of an AGB star to the envelope so that the final white dwarf essentially stops rotating ($`v_{\mathrm{rot}}=10^3`$ km/sec, Driebe & Blöcker bloecker01 (2001)).

With its very strong wavelength dependence of the degree of circular polarization (-1% to +10%) LP 790-29 is best suited for such a study. If LP 790-29 had a magnetic field not exactly aligned to its rotational axis, a variation of several percent can be expected. In the extreme case of a rotational axis perpendicular to both the observer and the magnetic field axis the polarization in the continuum could vary between 0% and 20% in order to account for the mean observed value in the continuum of about 10%. The only shortcoming of observing this particular object is that no reliable quantum mechanical calculations exist as yet for the C2 molecule features seen in LP 790-29, but simple estimations explain the shifts of the Swan bands by 500Å with magnetic fields strengths between 50 MG (Bues bues99 (1999)) and 200 MG (Liebert et al. liebert78 (1978); Schmidt et al.schmidt95 (1995)); therefore flux and polarization cannot be compared to theoretical models in order to measure the Doppler broadening.

## 2 Observation and data reduction

Observations of LP 790-29 were performed on May 5, July 3 and 4, 2000, in service mode by ESO staff members with VLT FORS1 in standard resolution. Grism GRIS 150I+17 was used without an order sorting filter to cover the spectral range below 6500Å with a resolution of 5.4Å/pixel. A Wollaston prism and a quarter wave plate were inserted to obtain circular polarization spectra. The latter was rotated by 90 after each consecutive exposure to account for errors in flatfielding, offsets from the retarder plate zero angle, and wavelength dependencies of the retardation of the quarter wave plate. Flat field, bias, and wavelength calibration exposures were taken with the same instrument configuration after each observing night. Sky spectra were taken from regions on the CCD adjacent to the observed stars and subtracted from the object spectra. One anonymous field star at a distance of $`1^{}`$ to LP 790-29, assumed to be non-variable, was simultaneously observed, to check for observationally introduced periods and to obtain a measure for the accuracy of the polarization data. Exposure times were varied between 11s and 83s, in order to avoid aliases in periodograms as a consequence of a regular observing scheme. In order to reduce read-out time and overhead of the CCD only a window of 650 pixel $`\times `$ 2048 pixel was read out. Finally a flux standard (GD108) was observed for a rough flux calibration.

Data reduction was performed with standard IRAF routines. The circular polarization of an individual exposure was determined as the difference between the two object spectra divided by their sum. The final circular polarization (corrected for observationally introduced errors) was determined from two consecutive exposures whose retarder angle differ by 90.

During the first observing run on May 5 LP 790-29 was observed 9 times with effective exposure times between 22 and 90 seconds; two consecutive exposures with different retarder angles were used together to calculate the polarization. Probably due to the atmospheric conditions the measured flux of the comparison star was highly variable; it had a flux level up to a factor three lower than in the second period in July, where the star varied by less than 10%. After 20 minutes the May observing run was cancelled. Due to the worse exposure the photon noise in the polarization had strongly increased so that we based our analysis almost entirely on the data from the July observations. In total we obtained only about half of the exposure time originally granted to this project, but if the polarization amplitude were a large fraction of the 10% expected for a perpendicular rotation this would be sufficient to measure a period. The effective exposure times for the 26 observations during the July run vary between 22 and 166 seconds.

## 3 Data analysis

In Fig. 1 and 2 we have plotted the flux $`f_\lambda `$ and the circular polarization for all measurements of the second observing run. Our unsmoothed polarization data (5.4Å/pixel) have a mean noise level of about $`\pm 6`$% – too large to directly search for variations in the data. Therefore, the observations shown in Fig. 2 had to be smoothed. Since we did not want to broaden potential structures in the polarization spectrum we used a Savitzki-Golay filter (300 Å width and a 4th degree polynomial; Press et al. press92 (1992)) which, compared to simple Gaussian or boxcar filters, preserves the height and width of narrow features, still considerably reducing the noise.

On first glance the polarization data seem to indicate large variations which, however, are mostly present in the observations taken with less than 100 seconds exposure time (Fig. 2). Without a careful inspection it is difficult to judge whether the variations in the polarization can be trusted or whether these changes are entirely due to the higher noise level which has only been partly reduced by the filtering.

For this reason we tried to obtain a more quantitative measure for the signal-to-noise ratio. We were following two different approaches: Firstly, variations of the measured degree of circular polarization in the comparison star should be pure noise. Therefore we determined the standard deviation $`\sigma `$ from zero for all observations of the calibration star. We found that $`\sigma \sqrt{t_{\mathrm{exposure}}}`$ was nearly a constant so that the noise can approximately be described by Poisson statistics. We estimated $`\sigma _{\mathrm{LP}}(\lambda )`$ in LP 790-29 by multiplying $`\sigma _{\mathrm{comp}}(\lambda )`$ with the square root of the flux ratio $`\sqrt{f_{\lambda ,\mathrm{comp}}/f_{\lambda ,\mathrm{LP}}}`$.

Secondly, we determined $`\sigma _{\mathrm{LP}}(\lambda )`$ without reference to the comparison star: For several wavelength intervals we used the standard deviation of the differences between the data and the Savitzki-Golay filtered observations as a measure for the noise. We concluded that the $`\sigma _{\mathrm{LP}}(\lambda )`$ estimated with the second method was about one third larger than with the first method, probably an indication for small non-Poisson contributions.

We used the larger value for a simulation: We added artificial Gaussian noise with the $`\sigma _{\mathrm{LP}}(\lambda )`$ estimated above to the mean polarization spectrum and compared the resulting synthetic spectra to the observation. In both data sets the variations are of the same order. We also could not find any significant differences between the May and July observation runs, and therefore we conclude that variations of more than 2% on time scales of minutes or months are unlikely.

## 4 Period search

Nevertheless we tried to search for periodicities using both the analysis of variance method by Schwarzenberg-Czerny (schwarzenberg89 (1989)) and the phase dispersion minimization algorithm by Stellingwerf (stellingwerf78 (1978)); no significant differences were found between the results of the two methods.

We searched for periods between 50 and 2500 seconds in (a) the mean polarization at the wavelengths of the strong absorption structure between 4300 and 5400 Å, (b) the continuum from 5800 and 6500 Å, (c) for every wavelength of the Savitzki-Golay smoothed data in steps of 10 Å, and (d) particularly at 4950 Å, where the deviations are strongest (about 2% compared to 0.7% for $`\lambda >5300`$Å). All attempts to search for periods were applied to both LP 790-29 and the comparison star in order to eliminate apparent periods originating from the observing scheme.

In the periodograms of all four methods peaks occur in the period range between 1100 to 1400 seconds. This might be due to the fact that the longer-exposed data show a very approximate repetition after 1100-1400 seconds. Since no systematic variation consistent with this period exists at other wavelengths we conclude that a period between 1100 to 1400 seconds is not significant; all variations are compatible with the assumption that they are due to residual noise not entirely suppressed by the filtering process.

Finally, we folded the data with trial periods between 50 and 2500 seconds (in steps of 10 seconds), repeated the folded spectra until they covered the total observing time interval and compared them to the original polarization data. No convincing similarities were found for any period so that we conclude that any actual short time variations should be smaller than about $`\stackrel{<}{}0.7\%`$ in the continuum and $`\stackrel{<}{}2\%`$ in the strongest absorption feature at 4950 Å.

## 5 Search for secular variations

After having found no clear indications for short term variations the question is whether secular variations over many years exist. The hypothesis that LP 790-29 has a period longer than 100 years stated by Schmidt & Norsworthy (schmidt91 (1991)) is entirely based on two spectra taken in 1977 (Liebert et al. liebert78 (1978)) and broad band measurements by West (west89 (1989)) taken between 1986 and 1988. The measurement by Robert & Moffat (robertmoffat89 (1989), in the red part of the optical spectrum) seems to support this hypothesis. However, a close inspection of the data in the red continuum of LP 790-29 between 5500 and 6400 Å shows slight discrepancies: a circular polarization of 10-13% in the Liebert observations, 10% in West’s, and 8.2% in Robert’s & Moffat’s photometry. If we add the spectro-polarimetric data by Schmidt et al. (schmidt95 (1995)) from 1994, we find that their value for the circular polarization in the red continuum (6-8%) clearly differs from the Liebert et al. (liebert78 (1978)) data by 4-5%. All data from the literature are plotted in Fig. 4 together with our VLT time averaged spectro-polarimetry and ESO 3.6m broad-band polarimetry by Beuermann & Reinsch (beuermann01 (2001)).

The scatter of the polarization near the strongest absorption feature (4500-5500 Å) is too large to draw any definite conclusion. However, in the red continuum the star is bright and we conclude that LP 790-29 is indeed varying slowly but on a time scale smaller than previously stated. In the wavelength interval between 5500 and 6400 Å the polarization changed from $`11.5\pm 1.`$5% in 1977 to about 8-10% in 1986/1987, and decreased to $`7\pm 1`$% in 1994. In 2000, we again measured the level of the 1986/1987 polarization; thus it is possible that about half a period has been past since then. If our idea is correct, the rotational period would be about 24-28 years implying that a higher degree of polarization will be reached again in 2010-2014. Long term monitoring is necessary to clarify the situation.

## 6 Discussion

Up to now, no changes of the degree of circular polarization of LP 790-29 have been reported, resulting in the conclusion that the rotational period exceeds 100 years. As an alternative to such extremely slow rotation we have tested highly time-resolved circular-polarization spectra obtained with the VLT for variations on time scales of 50 up to 2500 seconds. In the extreme case of a rotational axis perpendicular to both the observer and the magnetic field axis the polarization in the continuum could vary by about $`\pm 10`$%. However, we found no evidence for rapid variations exceeding 0.7% in the continuum or 2% at the wavelengths of the absorption features. Smaller variations showing up in our observations are compatible with the assumption that they are produced by statistical noise.

The result is also compatible with fast polarimetric $`R`$-band photometry (5700-7400 Å) by Beuermann & Reinsch (beuermann01 (2001)) who found no significant periodicities between 4 seconds and 1.5 hours in their complementary study of LP 790-29 which extends to longer continuum wavelengths and looks for even shorter rotational periods.

Rapid variations cannot completely be excluded on a sub-percent level. However, since Friedrich & Jordan (friedrich01 (2001)) also could not measure any fast variations in the case of Grw+708247 fast-rotation as a general scenario for magnetic white dwarfs with apparently constant flux and polarization becomes more and more improbable.

The quality of our mean circular-polarization spectrum considerably exceeds any previous data of LP 790-29. We compared it to all other measurements of circular polarization published in the literature and found that both the first data of this object taken in 1977 by Liebert et al. (liebert78 (1978)) and data obtained in 1994 by Schmidt et al. (schmidt95 (1995)) were discrepant from our newer data in the continuum at $`\lambda >5300`$Å. Together with broad band data by West (west89 (1989)) from 1986-1988, Robert & Moffat (robertmoffat89 (1989)) from 1987, and Beuermann & Reinsch (beuermann01 (2001)) we conclude that the degree of circular polarization actually changes systematically and that there is a slight indication for a period between 24 and 28 years. Taking this period at face value the polarization at $`53006300`$Å should increase for the next 9-13 years. Since the question how much of the angular momentum is lost during stellar evolution is of crucial importance it may be worth monitoring LP 790-29 (and other magnetic white dwarfs) with large telescopes and long-exposure polarization spectra. For this purpose one high signal-to-noise circular-polarization spectrum (of one or two hours exposure time) with the VLT every year would be sufficient.

###### Acknowledgements.

We thank the ESO staff on Cerro Paranal for observing LP 790-29 with the VLT in service mode. Work on magnetic white dwarfs in Kiel is supported by the DFG under KO-738/7-1. S. Jordan thanks K. Beuermann for financing his research in Göttingen from his DLR grant 50 OR 9903 6.


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# Spin Accumulation in Quantum Wires with Strong Rashba Spin-Orbit Coupling

## Abstract

We present analytical and numerical results for the effect of Rashba spin-orbit coupling on band structure, transport, and interaction effects in quantum wires when the spin precession length is comparable to the wire width. The situation with only the lowest spin-split subbands occupied is particularly interesting because electrons close to Fermi points of the same chirality can have approximately parallel spins. We discuss consequences for spin-dependent transport and effective Tomonaga–Luttinger descriptions of interactions in the quantum wire.

Spin-dependent transport phenomena are currently attracting a lot of interest because of their potential for future electronic device applicationsWolf et al. (2001). Basic design proposals for spin-controlled field-effect switchesDatta and Das (1990); Nitta et al. (1999) use the fact that electron waves with opposite spin aquire different phase factors during their propagation in the presence of Rashba spin-orbit couplingRashba (1960) (RSOC). The latter arises due to structural inversion asymmetry in quantum heterostructuresLommer et al. (1988); Winkler (2000) where two-dimensional (2D) electron systems are realized. The single-electron Hamiltonian is then of the formBychkov and Rashba (1984) $`H_{\text{2D}}=H_0+H_{\text{so}}`$ where

$`H_0`$ $`=`$ $`{\displaystyle \frac{1}{2m}}\left(p_x^2+p_y^2\right),`$ (1a)
$`H_{\text{so}}`$ $`=`$ $`{\displaystyle \frac{\mathrm{}k_{\text{so}}}{m}}\left(\sigma _xp_y\sigma _yp_x\right),`$ (1b)
with $`m`$ denoting the effective electron mass111Band nonparabolicity typically plays no rôle in the low-density quantum wires considered here.. Possibility to tune the strength of RSOC, measured here in terms of the characteristic wave vector $`k_{\text{so}}`$, by external gate voltages has been demonstrated experimentallyNitta et al. (1997); Schäpers et al. (1998); Grundler (2000). As a manifestation of broken spin-rotational invariance, eigenstates of $`H_{\text{2D}}`$ which are labeled by a 2D wave vector $`\stackrel{}{k}`$ have their spin pointing in the direction perpendicular to $`\stackrel{}{k}`$. Hence, no common spin quantization axis can be defined for eigenstates when spin-orbit coupling is present. Confining the 2D electrons further to form a quantum wire, one might naively expect to again be able to define a global spin quantization axis, as the propagation direction of electrons in a one-dimensional (1D) system is fixed. However, this turns out to be correct only for a truly 1D electron system with vanishing width. In real quantum wires, such a situation is approximately realized when the spin-precession lengthDatta and Das (1990) $`\pi /k_{\text{so}}`$ is much larger than wire width. Another way to formulate this condition is to say that the characteristic energy scale $`\mathrm{\Delta }_{\text{so}}=\mathrm{}^2k_{\text{so}}^2/2m`$ for RSOC is small compared to the energy spacing of 1D subbands. For a quantum wire defined by a parabolic confining potential, e.g.,

$$V(x)=\frac{m}{2}\omega ^2x^2,$$
(2)
the latter would be $`\mathrm{}\omega `$. When spin-orbit coupling is not small (i.e., when $`\mathrm{\Delta }_{\text{so}}\mathrm{}\omega `$ for the case of parabolic confinement), hybridization of 1D subbands for opposite spins becomes important, resulting in the deformation of electronic dispersion relationsMoroz and Barnes (1999). The effect of this deformation on transport properties has been the subject of recent investigationMoroz and Barnes (1999), e.g., with respect to implications for the modulation of spin-polarized conductances as a function of RSOC strengthMireles and Kirczenow (2001) which is the principle of operation for spin-controlled field-effect devicesDatta and Das (1990); Nitta et al. (1999).

Here we present results for the detailed spin structure of electron states in a quantum wire, defined by the parabolic confining potential $`V(x)`$ given in Eq. (2), with strong RSOC present. Contrary to previousMoroz et al. (2000) assumptions that were uncritically adopted in the recent literatureDe Martino and Egger (2001), we find that electrons with large wave vectors in the lowest spin-split subbands have essentially parallel spin. The spin state that right-moving electrons converge toward is opposite to that for left-movers. This counterintuitive result will be explained qualitatively in the following paragraph, before presenting analytical and numerical results for electronic dispersion curves and spin structure of eigenstates. A texture-like variation of spin density across the wire is identified. We then apply the Landauer-Büttiker formalismLandauer (1957); Büttiker (1988) to discuss spin–dependent transport in hybrid systems of a wire with RSOC attached to leads where $`k_{\text{so}}=0`$. Current turns out to be spin–polarized in the wire but unpolarized in the leads. We elucidate the peculiar current conversion at wire–lead interfaces that sustains this novel type of spin accumulation in the wire. Finally, consequences for the low-energy description of interacting wires in terms of Tomonaga-Luttinger-type models are discussed.

We start by considering basic features for eigenstates of the Hamiltonian $`H_{\text{1D}}=H_{\text{2D}}+V(x)`$ which are 1D plane waves in the $`y`$ coordinate with wave number $`k_y`$ but bound in $`x`$ direction. At finite $`k_{\text{so}}`$, spin degeneracy is preserved only for eigenstates with $`k_y=0`$; their energies are the shifted harmonic-oscillator levels $`E_n^{(0)}=\frac{\mathrm{}\omega }{2}(2n+1)\mathrm{\Delta }_{\text{so}}`$. This result is exact. To characterize states with finite $`k_y`$, we rewrite $`H_{\text{1D}}=H_{\text{pb}}+H_{\text{mix}}`$ where

$$H_{\text{pb}}=\frac{p_x^2}{2m}+\frac{m\omega ^2x^2}{2}+\frac{\mathrm{}^2k_y^2}{2m}+\frac{\mathrm{}^2k_{\text{so}}k_y}{m}\sigma _x,$$
(3)
and $`H_{\text{mix}}=\mathrm{}k_{\text{so}}\sigma _yp_x/m`$. Straightforward calculation yields eigenstates of $`H_{\text{pb}}`$ which are also eigenstates of $`\sigma _x`$ with eigenvalue $`\sigma =\pm 1`$ and have energies $`E_{n\sigma }^{\text{(pb)}}(k_y)=\frac{\mathrm{}\omega }{2}(2n+1)+\frac{\mathrm{}^2}{2m}\left(k_y+\sigma k_{\text{so}}\right)^2\mathrm{\Delta }_{\text{so}}`$. The term $`H_{\text{mix}}`$ induces mixing between the shifted parabolic subbands $`E_{n\sigma }^{\text{(pb)}}(k_y)`$. To lowest order in perturbation theory, it results in a uniform shift of eigenenergies by $`\mathrm{\Delta }_{\text{so}}`$ and a small deviation of spin quantization in $`x`$ directionHäusler (2001). Hence, for $`\mathrm{\Delta }_{\text{so}}\mathrm{}\omega `$, eigenstates of $`H_{\text{1D}}`$ have energies $`E_{n\sigma }^{\text{(pb)}}(k_y)\mathrm{\Delta }_{\text{so}}`$ and are, to a good approximation, eigenstates of $`\sigma _x`$. When $`\mathrm{\Delta }_{\text{so}}`$ becomes comparable to the subband splitting, anticrossings occur between neighboring subbands with opposite spin index $`\sigma `$. As a result, no common spin-quantization axis can be defined anymore for eigenstates within any subband. Far enough from anticrossings, eigenstates of $`H_{\text{so}}`$ will essentially be eigenstates of $`H_{\text{pb}}`$. In particular, their spins will be approximately aligned in $`x`$ direction. In the lowest two subbands, right-movers with wave vectors larger than that of the anticrossing point can then have approximately parallel spin. The same is true for left-movers whose asymptotic spin direction is opposite to that of right-movers.

In Fig. 1, we show as thick lines numerically calculated spectra of $`H_{\text{1D}}`$ for a large value of spin-orbit coupling. Deviation from parabolicity is clearly visible. Interestingly, it is possible to obtain a good quantitative description of the lowest spin-split subband by diagonalizing $`H_{\text{1D}}`$ in a truncated Hilbert space which is spanned by the lowest and first-excited spin-degenerate parabolic subbands of the Hamiltonian $`H_0+V(x)`$. We call this the two-band model and find an approximate expression for the dispersion of the lowest spin-split subband,

$$\frac{2E_{0\gamma }^{(\text{2b})}}{\mathrm{}\omega }=2+(k_yl_\omega )^2\sqrt{(1\gamma 2k_{\text{so}}k_yl_\omega ^2)^2+2(k_{\text{so}}l_\omega )^2},$$
(4)
where $`l_\omega =\sqrt{\mathrm{}/m\omega }`$ is the oscillator length of the parabolic confinement, and $`\gamma =\pm `$ a subband index that does not have the meaning of a spin quantization number. We show Eq. (4) and the corresponding result for the first excited subband as thin lines in Fig. 1. It is seen that the two-band model is quite adequate for the lowest subbands, even for rather strong spin-orbit coupling.

Results shown in Fig. 2 confirm conclusions reached in our previous discussion of the spin structure of electron eigenstates with RSOC present. Panel a) shows the expectation value of spin component in $`x`$ direction for eigenstates of $`H_{\text{1D}}`$ in the lowest and first excited spin-split subbands for the same value of $`k_{\text{so}}`$ used in Fig. 1. Data in Figs. 1 and 2 for the same subband are indicated by the same line type. For the lowest subbands, we also give, as thin lines, results obtained analytically within the two-band model. It is clearly seen that spins of eigenstates with large absolute value of wave number are approximately quantized in $`x`$ direction, with spin direction of left-movers being opposite to that of right-movers222This result contradicts the spin labeling of subbands adopted in Refs. Moroz et al. (2000); De Martino and Egger (2001).. This fact is underscored by the properties of the energy spectrum in a finite magnetic field $`B`$ in $`x`$ direction which is shown in panel b). Clearly, Zeeman shift of states at large positive wave number is opposite to that for states with large negative wave number. Shown as thin lines in the main figure of panel a) are curves obtained analytically within the two-band model which yields again reliable results for the lowest subbands. We therefore use it to calculate the variation of spin density $`\stackrel{}{s}(x)=\mathrm{\Phi }^{}(x)\stackrel{}{\sigma }\mathrm{\Phi }(x)`$ across the wire. \[The spinor $`\mathrm{\Phi }(x)`$ denotes the transverse part of an eigenfunction of $`H_{\text{1D}}`$ which, in the presence of spin-orbit coupling, depends on wave vector.\] It turns out that the density $`s_y(x)`$ of spin component parallel to the wire vanishes identically. Hence, only the $`x`$ and $`z`$ components of spin density are shown in Fig. 3, displaying an interesting texture-like variation with coordinate $`x`$ whose structure reflects the mixing between subbands due to $`H_{\text{mix}}`$. Note that the expectation value for the $`z`$ component of spin vanishes for eigenstates of $`H_{\text{1D}}`$.

From the above it has become clear that, in general, spin quantum number is not an appropriate way to characterize electron states in a quantum wire with strong RSOC. Only states with wave number $`k_y`$ far enough from anticrossing points will asymptotically have their spin quantized in $`x`$ direction. From considering Figs. 1 and 2, the following special situation can be envisioned which has rather counterintuitive consequences. At low enough electron density such that only states in the lowest spin-split subbands are occupied, states near the Fermi energy $`\epsilon _\text{F}`$ will be localized near four Fermi points. When electron density is not too low, their spins are approximately quantized in $`x`$ direction. As pointed out above, spins of states near Fermi points for right-movers are approximately spin-down, opposite to the spin direction of left-moving states near $`\epsilon _\text{F}`$. Assuming it to be possible to selectively raise (lower) the electrochemical potential of right-movers (left-movers), a spin-polarized current could be generated. Usually, creating a population of left-movers and right-movers with different electrochemical potentials is achieved by coupling the quantum wire adiabatically to ideal contactsLandauer (1957); Büttiker (1988). However, the underlying assumption that excess electrons injected from the right (left) reservoir will only be spin-up (spin-down) is not realistic because, typically, RSOC will be absent in the contacts. The different nature of electron states in the wire and the leads will result in strong scattering at wire-lead interfaces. Similar to the approach taken in Ref. Mireles and Kirczenow (2001), we model this situation by attaching semi-infinite leads with $`k_{\text{so}}=0`$ to the wire where $`k_{\text{so}}0`$. The transmission problem can be solved exactly by matching appropriate ansätze for wave functions in the wire and the leads. The usual condition for ensuring current conservation has to be modified because the group velocity for electrons in the quantum wire with RSOC readsMolenkamp et al. (2001); Zülicke and Schroll (2002)

$$v_y=\mathrm{}(k_y+k_{\text{so}}\sigma _x)/m.$$
(5)
Despite the unusual spin structure at the four Fermi points which is asymmetric with respect to right-movers and left-movers, no spin-polarized current is generated in the leads. However, as is shown in Fig. 4, a process of current conversion occurs close to the interfaces in the wire that results in a finite spin polarization of current in the wire. We have therefore found a unique type of spin accumulation that is not, as in the usual casevan Son et al. (1987), induced by ferromagnetic contacts. Our analysis shows that current conversion is enabled by scattering into evanescent modes of the wire because of the peculiar form of the velocity operator (5). A four–terminal measurement with ferromagnetic contacts as weakly coupled voltage probes should enable experimental verification of spin accumulation in the wire.

Finally, we briefly remark on the effective low-energy description of an interacting quantum wire with strong RSOC. In the spirit of Tomonaga-Luttinger modelsTomonaga (1950); Luttinger (1963) for interacting 1D systems, we linearize the single-electron energy spectrum close to the four Fermi points. We explicitly avoid attaching any spin labels. Rather, we define type-A (type B) right-movers and left-movers having the same velocity $`v_\text{A}`$ ($`v_\text{B}`$). Typical electron-electron interactions give rise to a term $`H_{\text{int}}=\frac{1}{2}_{\genfrac{}{}{0pt}{}{x,y}{x^{},y^{}}}\psi ^{}\psi (x,y)U(xx^{},yy^{})\psi ^{}\psi (x^{},y^{})`$ in the electron Hamiltonian. In the low-energy, long-wave-length limit, we can write $`\psi (x,y)=_{\genfrac{}{}{0pt}{}{\alpha =\text{A,B}}{\beta =\text{R,L}}}\psi _{\alpha \beta }(y)\mathrm{\Phi }_{k_{\text{F}\alpha \beta }}(x)`$ and assume $`U`$ to be long-range on the scale of the wire width but short-range on the scale of the wire length. It is important to note that the present case differs from the usual one in that the transverse wave-function spinors $`\mathrm{\Phi }_{k_{\text{F}\alpha \beta }}(x)`$ are nearly orthogonal. As a result, backscattering processes are strongly suppressed. Apart from this fact and the peculiar spin structure of states near the four Fermi points, the present system is identical, on a formal level, to a two-componentPenc and Sólyom (1993) or Zeeman-splitKimura et al. (1996) Tomonaga-Luttinger model. Response to an external magnetic field will, however, be special in the present case. Postponing a detailed analysis to a later publication, we mention here only a few basic facts. When Fermi points are far enough away from anticrossings, a magnetic field $`B`$ applied in $`x`$ direction will shift right-movers (left-movers) to higher (lower) energies. \[See Fig. 2b).\] The Zeeman term in bosonized form reads then $`H_\text{Z}=\frac{\mathrm{\Delta }_\text{Z}}{\sqrt{2\pi }}_x\mathrm{\Pi }_\rho `$, where $`\mathrm{\Pi }_\rho `$ is canonically conjugate to the phase field $`\theta _\rho `$ that is related, within the usualVoit (1994) phase-field formalism, to the total electron density $`\rho _{\text{tot}}=_{\genfrac{}{}{0pt}{}{\alpha =\text{A,B}}{\beta =\text{R,L}}}\rho _{\alpha \beta }`$ via $`\sqrt{2/\pi }_y\theta (y)=\rho _{\text{tot}}(y)`$. Approximate orthogonality of transverse parts of electron wave functions enables spin-flip processes, in the long-wave-length limit, only between left-moving and right-moving branches of the same type (A or B). In general, any spin-flip process incurs a large momentum transfer.

This work was supported by the DFG Center for Functional Nanostructures at the University of Karlsruhe.


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# Origin of anomalously long interatomic distances in suspended gold chains

## Abstract

The discovery of long bonds in gold atom chains has represented a challenge for physical interpretation. In fact, interatomic distances frequently attain 3.0-3.6 Å values and, distances as large as 5.0 Å may be seldom observed. Here, we studied gold chains by transmission electron microscopy and performed theoretical calculations using cluster $`ab`$ $`initio`$ density functional formalism. We show that the insertion of two carbon atoms is required to account for the longest bonds, while distances above 3 Å may be due to a mixture of clean and one C atom contaminated bonds.

In the last years considerable interest has been devoted to the study of linear gold atom chains (LAC) Yan ; Ohn ; VRPRB ; LandSc ; Land ; San ; Kizu2 . The invention and refinement of experimental techniques such as scanning tunneling microscope (STM) LandSc ; Pasc ; Agra ; Oles , high resolution transmission electron microscopy (HRTEM) Kizu ; Kizu1 ; Kon1 ; Kon2 ; Ohn ; VRPRB ; VRPRL , and mechanically controllable break junction (MCBJ) Mull ; Kra ; VRPRL  have made possible the fabrication of such atomic size contacts. As the LACs are in atomic scale, quantization of the conductance has been therefore observed (see recent review in Ruintbook ).

A surprising fact has been the observation of large bonds between gold atoms in stable monoatomic gold chains with respect to the normal nearest-neighbor distances in gold bulk (2.88 Å), or in Au2 dimers (2.5 Å) Hak . It has been reported Ohn ; Yan ; VRPRB ; VRPRL ; Takai  that interatomic distances frequently vary in the 2.9 - 3.6 Å range and also, extremely long distances close to 5 Å have been rarely observed Kon2 . The origin of these large distances has been a serious and unresolved challenge for theoretical interpretation. Many theoretical studies have been reported using different techniques Sor ; Hak ; Oka ; San  such as molecular dynamics and density functional theory (DFT). However, none of these works were able to reproduce the observed large interatomic distances. The chain rupture is always observed for distances significantly below the experimental values.

Neither of these theoretical works have considered the possibility of the monoatomic chains being contaminated by some impurities Ohn ; VRPRL ; VRPRB ; Kon2  during sample fabrication. We have decided to explore this possibility, in special considering carbon atom contamination that, from experimental conditions, are most likely spurious atoms during HRTEM observations VRPRL ; VRPRB . As recently demonstrated, the presence of carbon atoms would be undetectable (because of the low contrast) in HRTEM images and would appear as large unusual Au-Au distances Kon2 .

In this paper we investigate both experimentally and theoretically the formation of suspended gold chains, addressing the calculations to analyze the origin of the large inter-gold distances experimentally observed.

We have generated stable linear gold atom chains $`in`$ $`situ`$ in a HRTEM (JEM 3010 URP, 300 kV, 1.7 Å resol., at LME/LNLS Campinas, Brazil) following the method developed by Kondo and Takanayagi Kon1 . This procedure is based on using electron-beam irradiation (current density of 100 A/cm2) to drill holes at different sites of a self-supported gold thin film (5 nm thick, average grain size 50-100 nm) until a nanometric neck is formed between neighboring holes; the electron beam intensity is then reduced ($``$30 A/cm2) in order to perform the image acquisition. This experimental approach has been carefully described elsewhere Rod3 . The presented images were acquired from real time recording using a high sensitivity TV camera (Gatan 622SC) coupled to a conventional video recorder.

In order to try to understand the origin of the unusual large Au-Au interatomic distances molecular clusters were used to simulate LACs. The geometry optimization calculations were performed using $`ab`$ $`initio`$ density functional total energy methods. We have used DMOL Dmol  and TITAN Titan  packages. The density functional is treated by local density approximation with a Wang-Perdew WP  (Vosko-Wilk-Nusair) VWN  exchange-correlation functional for DMOL (TITAN) case. For the computation, we have used a double numerical (DND) basis set together with polarization functions for DMOL, and a LACVP∗∗ basis set in the case of TITAN. The reliability and the method dependence of the predicted geometries were tested carrying out a comparative study for the dimeric interdistance. As we can see from Fig. 1, the qualitative features are almost the same and the minimum predicted distance (2.44 Å for DMOL, and 2.49 Å for TITAN calculations) are in very good agreement with the experimental value of 2.47 Å Hab ; Yu .

In Fig. 2 we show a series of snapshots of the elongation of a gold nanowire. After forming a one-atom-thick constriction in Fig. 2b, further stretching induces the generation of an LAC consisting of three hanging atoms (Fig. 2(c)); finally, the constriction breaks and the apexes retract (Fig. 2(d)). This atom chain has been chosen because it displays a high contrast and also a peculiar interatomic distance distribution: a) two bonds within the frequently reported range (3.4 and 3.5 Å, error bar 0.2 Å) and; b) a extremely long bond attaining 4.8 Å. Bonds in the 4.5-5 Å interval have already been reported Kon1 , but although they do occur, they have been observed only in very rare cases in our HRTEM experiments. It is interesting to observe the LAC interatomic distance histogram distribution (Fig. 3). Although the number of counts is rather low, we can easily observe that the bond-length values cover the whole range from 2.88 Å (nearest neighbor distance) to 3.7 Å. The histogram shows a peak position at about 3.6 Å, which seems to be a threshold value. In addition, an isolated point is measured at 4.8 Å, corresponding to the image in Fig. 2(c).

The image in Fig. 2c, allows the clear identification of two quite different interatomic distances which coexist on the same LAC. Thus, they can not be related to the same phenomena, as for example tensile stress on clean gold atoms. This example suggests that the presence of contamination is one of the main issues to be analyzed, in particular considering that light atoms such as carbon would not be detectable within the signal-to-noise ratio of typical HRTEM images Kon2 . We have then proceeded to model the LAC structures considering the presence of carbon contamination. Since it has also been speculated that other atoms could be present Kon2 , we have analyzed N, O, S, and Si atoms as well. However, carbon is the atom that provides results more consistent when compared to the experimental data. Thus we present here only the C results.

Initial structures were generated considering that the gold atoms are at arbitrary positions forming linear chains at distances of $``$4.0 Å. The carbon atoms were positioned at distances of $``$1.5 Å above the middle chain positions. Geometrical optimizations were then carried out. No constraints or symmetries were imposed. We have adopted the standard ”naked” cluster approach, where no hydrogen or dummy termination atoms are used Habe ; Pac . Recent ab-initio DFT calculations for suspended gold chains San  showed that the geometries for ”naked” finite and infinite (cyclic boundary conditions) structures are essentially the same. This is an indication that the ”naked” approach is appropriated for LACs.

In Fig. 4, we present the results for some selected structures obtained with DMOL; TITAN calculations produced similar results. The displayed examples are representative of possible structures considering the inclusion of carbon atoms at different positions or configurations. We have considered C incorporation both in its atomic and dimeric forms. In the former case, C-Au and the Au-Au distances are of 1.8 and 3.6 Å, respectively, and the structures are almost linear \[Fig. 4(b)\]. It is interesting to notice that the presence of a C atom between gold atoms does not affect their next Au-Au distances \[Fig. 4(c)\] which remains at the same value of the Au2 \[Fig. 4(a)\]. The same behavior is observed for the C2 incorporation, with the exception that the Au-Au distances are now $``$5.0 Å \[Figs. 4(d) and 4(e)\]. To verify whether the presence of a large number of terminal gold atoms would affect these bond-lengths, we have also considered the case of adding two pyramidal (4 atoms each) gold structures \[Fig. 4(f)\] at the chain termination. As we can see, the distance pattern is almost the same of Fig. 4(e).

In Figs. 4(g) and 4(h), we show the obtained theoretical structures in two situations, totally free to relax and with the length geometrical constraint to match the total LAC length as observed in the experimental chain reported in Fig. 3 of Ref. VRPRB . For Fig. 4(g) the values are almost the same for similar structures considered in Figs. 4(b) and 4(c). For the constrained structure \[Fig. 4(h)\], we observe that the distances are slightly affected (0.1 Å reduction) and can be attributed to the observed bending. Considering the experimental error bar (0.2 Å), the agreement between the experimental and theoretical data is excellent, providing strong support to the presence of C atoms as proposed. In Fig. 4(i) we show a predicted structure for the case of an unstrained linear chain of four gold atoms including dimeric and atomic C incorporation. This system is to be compared with the LAC of Fig. 2(c). Again, considering the error bar there is an excellent match between the experimental and theoretical data.

The theoretical calculations presented above have mainly addressed the effect of carbon incorporation into the suspended atom chains. We would like to stress that the existence of distances in the range of 3.0-3.6 Å do not necessarily demand the existence of C impurities. This can be deduced from the bond-length histogram in Fig. 3 which shows (within available low statistics) a continuous range from the expected gold distance in the bulk form to 3.7 Å, as it should be expected for tensile stress elongation applied on clean bonds. However the histogram peak at about 3.5 Å could result as a direct effect of the C presence. An alternative explanation for the more frequent observation of 3.5 Å interatomic distance can be that this value is the threshold for elongation Pyy  and, further increase would require larger tensile stress. At this point, the apexes start to absorb the elastic energy because they have larger degrees of freedom, as predicted in molecular dynamic simulations Zach ; RubioB . Thus, the more frequent occurrence of the 3.6 Å bonds is due to the fact that this length has a longer life time and then allow better imaging conditions during the experiments. The experimental data do not allows us to rule out the two situations (clean or contaminated). However, the histogram profile seems to be more compatible with the coexistence of the two regimes.

As for the longest Au-Au distances of $``$4.0-5.0 Å our results strongly indicate that they should not exist (as evidenced by many theoretical works) Sor ; Oka ; San ; Hak . To explain these distances we must invoke the presence of impurity contamination, more specifically C2. There are many possible sources of contamination in transmission electron microscopy work, such as vacuum oil from rotatory and diffusion pumps, grease and rubber O-rings, etc.. Concerning the physical origin, radiation damage of adsorbed hydrocarbon molecules causes a carbon rich, polymerized film to form and grow on the electron irradiated areas (for details, see for instance Ref. Trans ). In our experiments the initial carbon layer is cleaned by the intense irradiation (see Refs. VRPRB ; VRPRL ; Rod3 , however during the nanowire rupture the vacuum chamber contains hydrocarbon molecules from the residual gas pressure (10-7 torr in our HRTEM). Although these molecules are in low density, they slowly and continuously deposit carbon atoms on the nanowires surface. When these C atoms are generated close to the junction region (where the e-beam is focused) they may be incorporated into the suspended atom chains. The remarkable agreement between experimental and our theoretical data, associated with the fact that the presence of C atoms during the experiment is highly probable and should not be detectable, support the structures we are proposing.

In summary, we have experimentally observed the formation of stable linear gold atom chains, and get direct real-space information on atomic positions and bond-lengths. To explain the origin of large gold-gold interdistances in those linear chains, we have carried out $`ab`$ $`initio`$ density functional theory geometrical optimization calculations for gold clusters assuming the presence of C atoms as impurity contamination. Our results show that the apparent puzzle of the existence of long interatomic Au-Au distances (4.0-5.0 Å) can be easily explained by the presence of C2 impurities. However, the bond-lengths above 3.0 Å might be due to a mixture of clean stressed bonds and those contaminated by incorporating a single carbon atom. In principle these same arguments are applicable to other metallic monoatomic nanowires (formed under similar experimental conditions) such as Pt VRPt  and Ag VRAg , whose structures should also present large intermetallic distances.

Work supported in part by the Brazilian agencies CNPq, FINEP, and FAPESP. The authors also wish to acknowledge support from Accelrys, Inc. for helpful assistance.