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# 1 Introduction

## 1 Introduction

In this letter we present a description of the form factors $`f^+`$ and $`f^0`$ describing semileptonic $`H\pi `$ decays, where $`H`$ denotes a $`D`$ or $`B`$ meson. For the $`B`$ meson this exclusive semileptonic decay can be used to determine the magnitude of the CKM matrix element $`V_{ub}`$, currently the least well-known entry in the CKM matrix. Ultimately, experimental measurements of $`f_B^+(q^2)`$ for given momentum-transfer $`q`$ will be compared directly to theoretical determinations at the same $`q^2`$ values to determine $`|V_{ub}|`$. In the interim, it may be helpful to consider the decay rate integrated partially or completely over $`q^2`$, but this requires knowledge of the $`q^2`$ dependence of the form factors. Lattice calculations and sumrule calculations apply in (different) restricted ranges of $`q^2`$ while dispersion relations may be used to bound the form factors over the whole $`q^2`$ range , or as a basis for models . A variety of models exists for the whole range of $`q^2`$. One can ensure that general kinematic relations and the demands of heavy quark symmetry (HQS) are satisfied, but an ansatz, such as pole, dipole or other forms, is still required .

Here we use the Omnès representation to obtain the full $`q^2`$ dependence of these form factors from the elastic $`\pi H\pi H`$ scattering amplitudes. For our application we have an isospin-$`1/2`$ channel, with angular momentum $`J=1`$ or $`0`$ for $`f^+`$ and $`f^0`$ respectively. We rely on the following description of the (inverse) amplitude for elastic $`\pi H\pi H`$ scattering in the isospin $`I`$, angular momentum $`J`$, channel, with centre-of-mass squared-energy $`s`$ and masses $`m`$ and $`M`$ respectively ,

$$T_{IJ}^1(s)=\overline{I}_0(s)C_{IJ}+1/V_{IJ}(s),$$
(1)
where $`V_{IJ}`$ is the two-particle irreducible scattering amplitude and $`C_{IJ}`$ is a constant. $`C_{IJ}`$ and $`V_{IJ}`$ are real in the scattering region. This description implements elastic unitarity automatically. Equation (1) is justified by a dispersion relation for $`T^1`$, where the contributions of the left hand cut and the poles (if any) are contained in $`C_{IJ}+1/V_{IJ}`$. $`\overline{I}_0`$ gives the exact contribution from the right hand cut, after any necessary subtractions111$`\overline{I}_0`$ is calculated from a one-loop ‘bubble’ diagram. In the notation of reference , $`\overline{I}_0(s)=T_G((m+M)^2)T_G(s)`$, where $`M`$ and $`m`$ are the masses of the two propagating particles. The description of equation (1) may also be justified by an approach using the Bethe–Salpeter equation.

Once $`T_{IJ}`$ is known, we can compute the corresponding phase shift $`\delta _{IJ}`$. In turn, $`\delta _{IJ}`$ can be used in an Omnès representation  giving $`f_{IJ}(q^2)/f_{IJ}(0)`$ in terms of an integral involving the phase shift, assuming that at threshold the phase shift should be $`n\pi `$, where $`n`$ is the number of bound states in the particular channel considered, and $`\delta _{IJ}(\mathrm{})=k\pi `$, where $`k`$ is the number of zeros of the scattering amplitude on the physical sheet (this is Levinson’s theorem ).

We determine $`V_{IJ}`$ from tree level heavy meson chiral perturbation theory (HMChPT) , which implements HQS and is a double expansion in powers of $`1/M`$ and momenta, where $`M`$ is the heavy meson mass. The parameter $`C_{IJ}`$ in equation (1) partially accounts for higher order contributions in the expansion .

We find consistency of our description with lattice results for the $`D\pi `$  and $`B\pi `$  form factors if we set the HMChPT coupling, $`g`$, to values smaller than $`0.32`$. This upper bound is in reasonable agreement with other determinations, but $`g`$ is not very well known .

Our model and the Omnès representation are not guaranteed at high energies where inelasticities become important. However, our hypothesis is that only the low-lying states and energies should influence the form factors we consider.

A dispersive approach to the $`f^+`$ form factor was taken by Burdman and Kambor , who also used HMChPT to calculate the phase shift in $`\pi H\pi H`$ scattering. Here by working with the *inverse* amplitude we can ensure that Watson’s theorem and elastic unitarity are satisfied exactly. Moreover, we compute $`f^+`$ and $`f^0`$ together to examine whether different behaviours in $`q^2`$ are found, consistent with lattice QCD results and allowing extra information from $`f^0`$ to be used to constrain $`f^+`$.

## 2 Scattering Amplitudes and Form Factors

We compute $`V_{1/2}`$, the two-particle irreducible amplitude for $`\pi H`$ scattering in the isospin $`1/2`$ channel, $`\pi (p_1)H(Mv)\pi (p_2)H(Mv+q_2)`$. Here, $`v`$ is the four-velocity of the initial heavy meson of mass $`M`$. The pion mass is $`m`$. We use the direct tree level interaction from the lowest order HMChPT lagrangian, together with tree diagrams for $`H^{}`$ exchange which involve the leading interaction term with coupling $`g`$ . The result is,

$$V_{1/2}=\frac{M}{f^2}\left\{3v\mathrm{}p_1+v\mathrm{}p_2+g^2(p_1\mathrm{}p_2v\mathrm{}p_1v\mathrm{}p_2)\left(\frac{3}{v\mathrm{}p_1\mathrm{\Delta }}+\frac{1}{v\mathrm{}p_2+\mathrm{\Delta }}\right)\right\}.$$
(2)
Here, $`f=130.7\mathrm{MeV}`$ is the pion decay constant and $`\mathrm{\Delta }=(M_{}^2M^2)/2MM_{}M`$, where $`M_{}`$ is the heavy vector meson mass. We subsequently project $`V_{1/2}`$ onto the angular momentum $`0`$ and $`1`$ channels.

The full scattering amplitude at centre of mass energy-squared $`s`$, in the isospin $`I`$ and angular momentum $`J`$ channel, is obtained in our approach from equation (1). The phase shift $`\delta _{IJ}`$ is then obtained from,

$$T_{IJ}(s)=\frac{8\pi is}{\lambda ^{1/2}(s,M^2,m^2)}(e^{2i\delta _{IJ}(s)}1),$$
(3)
where $`\lambda (x,y,z)=x^2+y^2+z^22(xy+yz+zx)`$ is the usual kinematic function.

Once the phase shift is known, we use the Omnès representation to obtain the $`q^2`$ dependence of the form factors as follows:

$$\frac{f(q^2)}{f(0)}=\mathrm{exp}\left[\frac{q^2}{\pi }_{(m+M)^2}^{\mathrm{}}\frac{\delta _{IJ}(s)ds}{s(sq^2)}\right].$$
(4)
In this work, we always have $`I=1/2`$. The form factor $`f^+`$ is obtained when $`J=1`$ and depends on $`J^P=1^{}`$ resonances, while $`f^0`$ is obtained when $`J=0`$ and depends on $`J^P=0^+`$ resonances. We perform the integral numerically, taking the upper limit as $`100`$ times the lower limit222$`f_{D\pi }^+(q_{\mathrm{max}}^2)`$, where $`q_{\mathrm{max}}^2=(m_Dm_\pi )^2`$, varies by less than $`1\%`$ as the upper limit of integration varies from 50 to 200 times the lower limit, and the variation is smaller at lower $`q^2`$.. The form factors are equal at $`q^2=0`$: $`f^+(0)=f^0(0)`$.

* For $`J^P=1^{}`$ we take $`C=0`$ for the $`D`$ decay because the $`D^{}`$ resonance is so close to threshold that we expect it to saturate all the counterterms in HMChPT (compare to vector meson dominance in $`\pi \pi `$ scattering in ordinary chiral perturbation theory). Calculating $`C`$ in this case reveals the value $`C=8\times 10^6.`$ We still have the freedom to vary the lowest order coupling constant $`g`$ in HMChPT. For the $`B`$ meson decay, we set $`C=0.0014`$ to keep the $`B^{}`$ pole at its correct mass.
* For $`J^P=0^+`$ we ignore $`D^{}`$ and $`B^{}`$ $`s`$-channel exchanges, which have the wrong quantum numbers to contribute in this case. These exchanges only contribute because of the heavy meson mass expansion implicit in HMChPT. Instead we keep $`C`$ non-zero, setting $`C=0.0051`$ for the $`D`$-physics case to get a resonance at about $`2350\mathrm{MeV}`$, and $`C=0.0016`$ for $`B`$-physics to get a resonance at about $`5660\mathrm{MeV}`$ .

The values of $`C`$ are determined by demanding that $`T^1`$ ($`ReT^1`$) vanishes at the position of a pole (resonance). For the $`J=1`$ channels, $`V^1`$ vanishes by construction at the positions of the $`D^{}`$ or $`B^{}`$, and so, from equation (1), $`C`$ is independent of $`g`$. In the $`J=0`$ channels, $`g`$-dependence enters in $`V^1`$, but only through the $`t`$-channel tree graphs, and is very weak. $`C`$ varies by less than $`0.5\%`$ for $`0<g<0.45`$ in the $`D`$-meson case and the dependence is even weaker for the $`B`$-meson case.

We noted that in using the Omnès representation  of equation (4), the phase shift at threshold should be $`n\pi `$, where $`n`$ is the number of bound states in the channel under consideration. Thus $`n=0`$ in all channels used here except for $`J^P=1^{}`$ in the $`B`$ case where $`n=1`$ to account for the $`B^{}`$. In fact, our model also gives a bound state in the $`0^+`$ channel in the $`B`$ case, which we ignore. One could try to improve the model to avoid this unphysical bound state by replacing $`C`$ with a function of $`q^2`$ (the function should have no right hand cut).

## 3 Semileptonic Decays

The process $`D^{}D\pi `$ is kinematically allowed, so the $`D^{}`$ is a resonance in $`D\pi `$ scattering. In HMChPT the decay rates of $`D^+`$ to $`D^0\pi ^+`$ and $`D^+\pi ^0`$ are given to lowest order by,

$$\mathrm{\Gamma }(D^+D^0\pi ^+)=\frac{g^2p^3}{6\pi f^2},\mathrm{\Gamma }(D^+D^+\pi ^0)=\frac{g^2p^3}{12\pi f^2}.$$
(5)
The sum of these rates can also be obtained from the slope of the phase shift at the resonance mass. We find that these two methods agree for a range of $`g`$ values.

The $`D^{}`$ exchange is included in our tree level amplitude, and we expect it to saturate the counterterms in HMChPT, so in calculating $`T_{1/2,1}`$ we set $`C=0`$ as noted above. Figure 1 (left) shows the phase shift obtained for $`J=1`$. With input masses, $`m_D=1864.5\mathrm{MeV}`$ and $`m_D^{}=2010\mathrm{MeV}`$, the $`D^{}`$ resonance shows up as the jump of $`\pi `$ in the phase at the $`D^{}`$ mass. In the $`J=0`$ channel, we tune $`C`$ to produce a resonance at the expected mass of the $`D_0^{}`$ at $`2350\mathrm{MeV}`$ . The $`J=0`$ phase shift is shown on the right in figure 1.

In the $`B`$ case, the decay process $`B^{}B\pi `$ is not kinematically allowed and the $`B^{}`$ meson is a pole, sitting between the maximum physical $`q^2`$ value for the form factor, $`q_{\mathrm{max}}^2=(m_Bm_\pi )^2`$, and the start of the physical cut at $`q^2=(m_B+m_\pi )^2`$. Again we use the physical pseudoscalar and vector meson masses as inputs, $`m_B=5278.9\mathrm{MeV}`$, $`m_B^{}=5324.8\mathrm{MeV}`$. The phase shift for the $`J=1`$ case is shown on the left in figure 2. The appearance of the $`B^{}`$ as a bound state between $`q_{\mathrm{max}}^2`$ and $`q^2=(m_B+m_\pi )^2`$ is signalled by the vanishing of $`T_{1/2,1}^1(s)`$ at $`\sqrt{s}=m_B^{}`$. The $`J=0`$ phase shift appears on the right of figure 2.

From the phase shifts we find the form factors $`f^+`$ and $`f^0`$. We perform a simultaneous three-parameter fit to the UKQCD and APE lattice results  for the form factors $`f^+(q^2)`$ and $`f^0(q^2)`$ which determine the $`B`$ and $`D`$ semileptonic decays. The free parameters are the HMChPT coupling constant $`g`$ and the form factors at $`q^2=0`$: $`f_B(0)`$ for $`B\pi `$ decays and $`f_D(0)`$ for $`D\pi `$ decays333To use the results in , we take $`Z_V^{\mathrm{eff}}=0.88`$ for the vector renormalisation constant connecting lattice and continuum results.. The best fit parameters with 39 degrees of freedom are

$$g=0.21\begin{array}{c}+\\ \end{array}\begin{array}{c}\hfill 0.11\\ \hfill 0.21\end{array},f_B(0)=0.39\pm 0.02,f_D(0)=0.60\pm 0.02\mathrm{with}\chi ^2/\mathrm{dof}=0.34.$$
(6)
Results can be seen in figure 3. Errors in the fitted parameters are statistical and have been obtained by increasing the value of the total $`\chi ^2`$ by one unit. A word of caution must be stated about the results for the HMChPT coupling constant $`g`$. Scalar channels are almost insensitive to this parameter. For the vector channels, in the case of $`D`$ meson decay, the resonance is so close to threshold that it completely dominates the process, independent of the value of $`g`$, as long as the resonant contribution is more important than the background. This turns out to be true as long as $`g`$ is greater than $`0.001`$, thus the smallest value $`g`$ can take is $`0.001`$ and not zero as can be inferred from equation (6). To clarify the dependence of our results on $`g`$, we show in figure 4 both $`\chi ^2`$ and $`f_B(0)`$, $`f_D(0)`$ versus $`g`$, for $`g0.001`$. In the first figure the line at $`\chi ^2=13.28`$ shows the minimum value of $`\chi ^2`$, while the line at $`\chi ^2=14.28`$ determines the upper error. We also show best fit values, with fixed $`g`$, of $`f_B(0)`$ and $`f_D(0)`$ versus $`g`$. The points with errors correspond to the results quoted in equation (6).

We note that $`f_D^+`$ is well-approximated by a simple pole form with the $`D^{}`$ giving the pole mass, while $`f_D^0`$ is noticeably ‘flatter’ in $`q^2`$. This is consistent with lattice results. For the $`B\pi `$ case, $`f_B^+`$ is well-approximated by a pole form with the pole mass of order the $`B^{}`$ meson mass. The $`f_B^0`$ form factor has much less $`q^2`$ dependence, consistent with the behaviour found in lattice calculations.

We have also determined the coupling $`g`$ and form factors at $`q^2=0`$ separately for $`D`$ and $`B`$ decays using independent fits to the UKQCD and APE lattice data for $`D`$ and $`B`$. The best fit values turn out to be the same as in equation (6), although $`g_D`$ can be as large as $`0.46`$ while still giving an acceptable chi-squared. To compare with light cone sumrule (LCSR) results, we take the LCSR values $`f_D^{}g_{D^{}D\pi }=2.7\pm 0.8\mathrm{GeV}`$ and $`f_B^{}g_{B^{}B\pi }=4.4\pm 1.3\mathrm{GeV}`$ , and combine with lattice calculations of the vector meson decay constants from Becirevic et al  and UKQCD , to yield

$$g_D=\{\begin{array}{cc}0.35\begin{array}{c}+\\ \end{array}\begin{array}{c}\hfill 0.12\\ \hfill 0.11\end{array}\hfill & f_D^{}\text{ from }\text{[18]}\hfill \\ 0.39\pm 0.12\hfill & f_D^{}\text{ from }\text{[19]}\hfill \end{array}g_B=\{\begin{array}{cc}0.23\pm 0.08\hfill & f_B^{}\text{ from }\text{[18]}\hfill \\ 0.28\begin{array}{c}+\\ \end{array}\begin{array}{c}\hfill 0.10\\ \hfill 0.09\end{array}\hfill & f_B^{}\text{ from }\text{[19]}\hfill \end{array}$$
(7)
The values are quite compatible in the $`B`$ case, less so for $`D`$ decays, although, as noted above, our fit for $`g_D`$ allowed a large variation above the best-fit value. The value of $`f_D(0)`$ found here agrees well with the LCSR result $`f_D^+(0)=0.65\pm 0.11`$ , while $`f_B(0)`$ in equation (6) is higher than the LCSR value $`f_B^+(0)=0.28\pm 0.05`$ . In the $`D`$ case, the $`D^{}`$ resonance is only a few $`\mathrm{MeV}`$ above threshold and the range of $`q^2`$ for the semileptonic decay is not large, so one expects a simple pole form for $`f^+`$ to work well. For $`B`$ physics, the effects of higher resonances and continuum states are evidently more important: such effects are incorporated in LCSR calculations but are not present in the very simple model used here. We address this issue in section 4 below.

Heavy quark symmetry (HQS) is an input in HMChPT. The HQS scaling relations for the $`B`$ decay form factors at $`q_{\mathrm{max}}^2`$ are preserved because $`f^+(q_{\mathrm{max}}^2)/f^0(q_{\mathrm{max}}^2)`$ is proportional to

$$\mathrm{exp}\left(\frac{q_{\mathrm{max}}^2}{\pi }_{(M+m)^2}^{\mathrm{}}\frac{\delta ^+\delta ^0}{s(sq_{\mathrm{max}}^2)}𝑑s\right).$$
(8)
The above result relies on the equality of the form factors at $`q^2=0`$, $`f^+(0)=f^0(0)`$. If $`\delta ^+\delta ^0=\pi `$, which we see is satisfied by our phase shifts at large $`\sqrt{s}`$, then the ratio $`f^+(q_{\mathrm{max}}^2)/f^0(q_{\mathrm{max}}^2)=1/(1q_{\mathrm{max}}^2/(M+m)^2)`$ as demanded by HQS, where $`M`$ and $`m`$ are the masses of the heavy meson and the pion respectively.

We have applied the same approach to describe semileptonic $`DK`$ decays. Here, it gives form factors flatter than lattice results  and the experimental evidence . However, corrections of both types $`m_K/m_D`$ and $`m_K^2/(4\pi f_\pi )^2`$ to the tree level HMChPT results used here are expected to be sizeable in this case.

## 4 Extra Resonances

We noted above that our result for $`f_B(0)`$ in equation (6) is higher than the LCSR value of around $`0.28`$, while our fit for $`f_B^+(q^2)`$ is well-approximated by a simple pole form with pole mass of order $`m_B^{}`$. This suggests that deviations from $`B^{}`$ pole dominance can become significant at low $`q^2`$. This phenomenon was also noted by Burdman and Kambor  who implemented a constrained dispersive model for $`f_B^+`$. Likewise, lattice results have favoured dipole forms in fits to $`f_B^+`$ .

To address this issue we have added a second resonance of mass $`m_{\mathrm{res}}`$ by hand in the 2PI $`J=1`$ amplitude $`V_{1/2,1}`$, coupling it like the $`H^{}`$ but with its own coupling strength $`g_{\mathrm{res}}`$. In the $`D`$-meson case, we already had a good fit to the lattice results and a consistent value for $`f_D(0)`$. If $`m_{\mathrm{res}}`$ is large enough the extra resonance does not disturb this picture. In the $`B`$ case, we can easily make $`f_B(0)`$ smaller while still fitting lattice results at large $`q^2`$. In figure 5 we show $`f_B(0)`$ as a function of the couplings $`g`$ and $`g_{\mathrm{res}}`$ for two choices of the extra resonance mass, $`m_{\mathrm{res}}=6100\mathrm{MeV},8100\mathrm{MeV}`$. The problem in this case is that it is not possible to make a statistically acceptable fit to $`f_B^+`$ and $`f_B^0`$ simultaneously. One could try to add an extra resonance in the $`J=0`$ channel also, but while our choice of $`m_{\mathrm{res}}=6100\mathrm{MeV}`$ for $`J=1`$ may be motivated by potential models  or lattice results , we do not know whether or how to set the mass for additional $`J=0`$ resonances, having already set the $`C`$ values to account for rather poorly known resonances. This emphasises the importance of looking at $`f^+`$ and $`f^0`$ together, even though $`f^+`$ is the experimentally accessible form factor.

## 5 Conclusion

Our model is extremely simple, using only tree level HMChPT information for the two particle irreducible amplitude $`V_{IJ}`$, thereby incorporating only the first excited hadron state. Furthermore we fix to a constant an allowed polynomial in $`q^2`$ muliplying the Omnès exponential factor in equation (4). Thus, deviations from LCSR results for $`f^+`$ are not unexpected because those calculations incorporate effects of higher resonances and continuum states. Taking our model beyond leading order is not possible at present because of the proliferation of undetermined parameters which would appear in the next order of HMChPT and the lack of experimental data to fix them. This is a standard difficulty in using effective theories at higher orders.

The simple model presented here gives an excellent description of semileptonic $`D`$-decays. For $`B`$-decays it gives a good description of the lattice data near $`q_{\mathrm{max}}^2`$ and is also compatible within two standard deviations with LCSR predictions at $`q^2=0`$. Moreover, it provides a framework compatible with heavy quark symmetry, naturally accomodating pole-like behaviour for $`f^+`$ and, simultaneously, non-constant behaviour for $`f^0`$. Previously, as pointed out in , a difficulty for form factor models with pole-type behaviour for $`f^+`$ was fixing a behaviour for $`f^0`$ which satisfied both the relation $`f^0(0)=f^+(0)`$ and the requirements of heavy quark symmetry. Pole-like behaviour of $`f^+`$ turns out again to be feasible in our model, thanks to the fact that the $`B^{}`$ is a bound state rather than a $`\pi B`$ resonance.

Qualitatively, the results found here are encouraging. However, the larger value found for $`f_B^+(0)`$ compared to that from LCSR calculations would lead to appreciably smaller values for $`|V_{ub}|`$. We caution the reader that this should not be taken to indicate a large theoretical spread in the value of $`|V_{ub}|`$ from exclusive semileptonic $`B\pi `$ decays: one should bear in mind the simplicity of the model used. We indicated how a second resonance in the $`J=1`$ channel can restore compatibility with both LCSR and lattice results for $`f_B^+`$, although this shifts the problem to making $`f_B^0`$ compatible with the lattice data in a combined fit and emphasises the importance of using information from both form factors.

### Acknowledgements

JN acknowledges support under grant DGES PB98–1367 and by the Junta de Andalucía FQM0225, and thanks the SHEP group for their hospitality during part of this work. JMF acknowledges PPARC for support under grant PPA/G/O/1998/00525. We thank E Ruiz-Arriola for useful discussions and G Burdman for communications.


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# References

hep-th/0007174
NIKHEF/2000-019
PAR-LPTHE 00-32
ETH-TH/00-9
CERN-TH/2000-220
July 2000

BOUNDARIES, CROSSCAPS
AND SIMPLE CURRENTS
J. Fuchs,$`^1`$ L.R. Huiszoon,$`^2`$ A.N. Schellekens,$`^2`$

C. Schweigert,$`^3`$ J. Walcher$`^{4,5}`$

$`^1`$ Institutionen för fysik

Universitetsgatan 1, S – 651 88 Karlstad

$`^2`$ NIKHEF Theory Group

Postbus 41882, NL – 1009 DB Amsterdam

$`^3`$ LPTHE, Université Paris VI

4, place Jussieu, F – 75 252 Paris Cedex 05

$`^4`$ Institut für Theoretische Physik

ETH Hönggerberg, CH – 8093 Zürich

$`^5`$ Theory Division, CERN

CH – 1211 Geneva 23

> Abstract
> Universal formulas for the boundary and crosscap coefficients are presented, which are valid for all symmetric simple current modifications of the charge conjugation invariant of any rational conformal field theory.

1. Boundaries and crosscaps
In this letter we report progress on the problem of finding boundaries and crosscaps for all conformal field theories that can be obtained as simple current invariants of a given rational conformal field theory (RCFT). This line of research was initiated by Cardy , who obtained the (bulk symmetry-preserving) boundaries in the case where the torus partition function is the charge-conjugation invariant. Later, in  (see  for a review) the corresponding crosscap coefficients were obtained. In a series of subsequent papers , various more general situations were considered. In particular one may choose a different Klein bottle projection and a different modular-invariant partition function (MIPF) $`\chi _iZ_{ij}\overline{\chi }_j`$ for the bulk theory.

The basic data one would like to determine are the set $`\{m\}`$ of Ishibashi labels, the set $`\{a\}`$ of boundary labels, a matrix $`B_{m,a}`$ of boundary coefficients, and a vector $`\mathrm{\Gamma }_m`$ of crosscap coefficients. By “Ishibashi labels” we mean the labels of the Ishibashi states  that can propagate in the transverse (closed string) channel. There exists such a label for each primary field $`i`$ that is paired with its conjugate, $`i^c`$, in the torus partition function. A difficulty arises when some of these terms in the torus partition function have a multiplicity larger than 1. In this case we must allow for multiplicities in the Ishibashi labels as well; the degeneracy is precisely given by $`Z_{ii^c}`$. The Ishibashi labels then consist of a pair $`(i,\alpha )`$, where $`i`$ is a primary field label and $`\alpha `$, which can take $`Z_{ii^c}`$ different values, takes care of the degeneracy.

These data must satisfy a large collection of “sewing constraints” . Unfortunately, most of them cannot be checked explicitly because they require detailed knowledge of fusing matrices, braiding matrices and OPE coefficients. However, there exists a set of simpler constraints, presumably a consequence of the sewing constraints, but certainly necessary, namely the requirement of positivity and integrality of the partition functions. These partition functions correspond to the torus, annulus, Möbius strip and Klein bottle surface. Each partition function is a linear combination of characters $`\chi ^i`$ with arguments that depend on the surface under consideration, and with coefficients that depend on the choice of boundary. These coefficients are given by

$$\begin{array}{c}A_{ab}^i=\underset{j,\alpha ,\beta }{}S_j^iB_{(j,\alpha ),a}B_{(j,\beta ),b}g_j^{\alpha \beta },\hfill \\ \\ M_a^i=\underset{j,\alpha ,\beta }{}P_j^iB_{(j,\alpha ),a}\mathrm{\Gamma }_{(j,\beta )}g_j^{\alpha \beta },\hfill \\ \\ K^i=\underset{j,\alpha ,\beta }{}S_j^i\mathrm{\Gamma }_{(j,\alpha )}\mathrm{\Gamma }_{(j,\beta )}g_j^{\alpha \beta }\hfill \end{array}$$
(1)
for annulus, Möbius strip and Klein bottle, respectively. Here $`S`$ is the usual modular transformation matrix of the RCFT, and $`P=\sqrt{T}ST^2S\sqrt{T}`$ as introduced in . Further, $`g_j`$ is a “metric” in the space of degeneracy labels of the Ishibashi states belonging to $`j`$. This is part of the data to be determined. The torus partition function is described in terms of a non-negative integer matrix $`Z=(Z_{ij})`$. All these quantities must be integers, and the annulus coefficients as well as the combinations $`\frac{1}{2}(Z_{ii}+K^i)`$ and $`\frac{1}{2}(A_{aa}^i+M_a^i)`$ (the closed and open string partition function coefficients) must be non-negative integers. Furthermore $`A_{ab}^0`$, the boundary conjugation matrix (the label “0” refers to the vacuum), must be a permutation of order 2. In practice these conditions have turned out to be very restrictive. In addition to this one may wish to satisfy the “completeness conditions” , which in the present context is equivalent to requiring that the number of Ishibashi labels equal the number of boundary labels.

We pause to emphasize that what we wish to obtain is the complete set of boundaries and crosscaps that possess the symmetry $`\overline{𝔄}`$ of the given unextended theory, even when the full bulk symmetry $`𝔄`$ is larger because of the extension that is implied by the torus partition function. In other words, even though we express our results in terms of quantities of the underlying unextended theory, we are indeed studying boundaries and crosscaps of a CFT whose chiral algebra is $`𝔄`$, not $`\overline{𝔄}`$. ($`\overline{𝔄}`$ and $`𝔄`$ coincide if and only if the torus partition function is a pure automorphism invariant.) In particular our previous and present results include, in this sense, the case of “symmetry breaking boundaries”, which preserve only part of the full bulk symmetry. Also note that in the case of the free boson our results amount to finding D-branes (for boundary states) and orientifold planes (for crosscaps) that are not space-time filling, i.e. where some directions are Dirichlet, corresponding to the presence of a non-trivial automorphism for the boundary.

2. Simple current invariants
In principle one would like to determine the data listed above for arbitrary bulk modular invariants. A large subclass of the latter are the simple current invariants. What we will consider in this paper is in fact the complete class of (symmetric) 111 In this letter we will demand that the theory exist on unoriented surfaces, although it might be possible to relax this condition. This requires the torus partition function to be symmetric. simple current modifications of the charge conjugation invariant. If the RCFT is real (in the sense that all fields are self-conjugate) this set nearly exhausts the possibilities, except for a few sporadic exceptional invariants. Complex RCFTs possess a second large set of invariants, namely the simple current modifications of the diagonal invariant. The diagonal invariant itself was discussed in  and was found to require additional data from a suitable orbifold theory. Its simple current modifications are obviously of interest as well, but they involve similar complications and are beyond the scope of this paper.

A complete classification of all simple current invariants of any RCFT has been achieved in . In various special cases, boundaries and crosscaps have already been studied. In particular, all cases where the MIPF is a pure extension of the chiral algebra were dealt with in  as far as the boundaries are concerned. In  the crosscap coefficients were obtained for $`Z_2`$ and $`Z_{\mathrm{odd}}`$ extensions. Also pure automorphisms due to cyclic simple currents have been considered for boundaries  as well as crosscaps , building on pioneering work of . The general class of simple current invariants contains, however, some additional types of invariants, such as automorphisms of pure extensions, and automorphisms generated by integer spin currents . There are several motivations for trying to generalize the previous results. Simple current invariants appear abundantly in all practical applications of RCFT to string model building, and with the formulas we will present here, a huge set of open string models becomes accessible to explicit computation. But in addition we expect that a general formula will provide additional insight in the conceptual issues involved in formulating RCFT on surfaces with boundaries and crosscaps.

Comparing the results obtained so far for pure extensions and pure automorphism invariants one notices a similarity between the formulas for crosscaps. The similarity between the boundary coefficients of the two cases is less obvious, but what they do have in common is that a crucial rôle is played by the so-called “fixed point resolution matrices”. Our approach to the problem is as follows. We start with an ansatz for a general formula that includes all previous cases. This ansatz consists in particular of a prescription to determine the Ishibashi labels $`m`$, and the boundary labels $`a`$, plus a set of boundary coefficients $`B_{ma}`$. We then prove that $`B_{ma}`$ has a left and a right inverse, so that it is a square matrix. This shows that the number of boundaries equals the number of Ishibashi labels, so that the set of boundaries is complete. We also compute the annulus coefficients and prove that they are integral.

Using integrality in the vacuum sector of the open string partition function we can then, following , determine the crosscap coefficients up to a collection of signs. Some of these signs are fixed by imposing integrality of $`K^i`$; some more signs are fixed by requiring integrality and positivity of the closed string partition function. On the other hand, some of the signs are not fixed by any constraint. They correspond to different Klein bottle choices, a possibility already encountered in previous cases. The final check is to compute the Möbius coefficients and verify open string integrality.

In this letter we will only present the results of this analysis. Proofs and further details will be postponed to a forthcoming publication . We begin with the description of the torus partition function given in . A general simple current invariant is characterized by a set of simple currents forming a finite abelian group $`𝒢`$, and a matrix $`X`$. The abelian group $`𝒢`$ is a product of $`k`$ cyclic factors $`_{n_s}`$, each generated by some current $`J_s`$. The monodromy matrix $`R`$ of these generators is defined as $`R_{st}:=Q_s(J_t)`$, where the monodromy charge $`Q_s`$ is the combination $`Q_s(i)=h_i+h_{J_s}h_{J_si}\mathrm{mod}\mathrm{\hspace{0.17em}1}`$ of conformal weights, plus a further constraint that fixes its diagonal elements modulo 2, depending on the conformal weight of the currents. The matrix $`X`$ (defined modulo 1) must satisfy

$$X+X^T=R$$
(2)
and a certain quantization condition on the antisymmetric part of $`X`$, to be discussed below. The matrix $`X`$ determines the matrix $`Z=Z(𝒢,X)`$ as follows: $`Z_{ij}`$ is equal to the number of solutions $`J`$ to the conditions 222 Clearly, it is sufficient to check the second condition for the cyclic group generators $`J_s𝒢`$.

$$\begin{array}{c}j=Ji,J𝒢\text{ and }\hfill \\ \\ Q_K(i)+X(K,J)=0\mathrm{mod}\mathrm{\hspace{0.17em}1}\text{ for all }K𝒢.\hfill \end{array}$$
(3)
Here $`X(K,J)`$ is the number

$$X(K,J)\underset{s,t}{}n_sm_tX_{st},$$
(4)
with $`n_s`$ and $`m_t`$ obtained by expressing $`J`$ and $`K`$ through the generating currents $`J_s`$ as $`J=(J_1)^{n_1}\mathrm{}(J_k)^{n_k}`$, $`K=(J_1)^{m_1}\mathrm{}(J_k)^{m_k}`$.

The restriction to symmetric invariants implies that $`X`$ must be symmetric modulo integers. This leads to the much simpler equation $`2X=R`$, which determines $`X`$ completely on the diagonal (since $`R`$ is defined modulo 2), and modulo half-integers off-diagonally. The solutions can be described more precisely as follows. The matrix elements $`R_{st}`$ and $`X_{st}`$ are rationals satisfying the property that the products (no summation implied) $`N_sR_{st}`$, $`N_sX_{st}`$, $`R_{st}N_t`$ and $`X_{st}N_t`$ are integers, where $`N_s`$ is the order of $`J_s`$. If $`N_s`$ is odd, $`R_{ss}N_s`$ is always even, and hence $`X_{ss}`$ is determined. If $`N_s`$ is even, $`R_{ss}N_s`$ may be odd. Then there is no solution for $`X_{ss}`$. In that case the current $`J_s`$ does not belong to the “effective center”, and cannot be used to build modular invariants. A second case in which $`2X=R`$ has no solutions is when $`N_s`$ is even and $`N_sR_{st}`$ is odd for some value of $`ts`$. Then there are only non-symmetric invariants. In all other cases at least one solution exists. If both $`N_s`$ and $`N_t`$ are even the off-diagonal element $`X_{st}`$ may be shifted by a half-integer.

3. Ishibashi and boundary labels
The modular invariant $`Z(𝒢,X)`$ specified by $`X`$ is to be multiplied with the charge conjugation matrix. Hence the Ishibashi states correspond to the diagonal elements of $`Z(𝒢,X)`$, counting multiplicities. The only currents that can contribute are those that satisfy $`Ji=i`$. They form a group, the stabilizer $`𝒮_i`$ of $`i`$. If this group is non-trivial, multiplicities larger than 1 may occur, possibly leading to Ishibashi label degeneracies. For pure extensions this was analysed in , and the conclusion is that the Ishibashi label degeneracy is actually equal to the fixed point degeneracy. 333 This result is non-trivial because the degeneracy in the extended theory is in general not equal to the fixed point degeneracy, i.e. the order of the stabilizer, but rather to the size of a subgroup, the untwisted stabilizer. It is natural to extend this result to the general case, and to label the degeneracy by the currents that cause it. Hence our ansatz for the Ishibashi labels is

$$m=(i,J);J𝒮_i\text{ with }Q_K(i)+X(K,J)=\mathrm{\hspace{0.17em}0}\mathrm{mod}\mathrm{\hspace{0.17em}1}\text{ for all }K𝒢.$$
(5)
This ansatz produces also the correct count for pure extension invariants, but the labelling chosen here is not the same as in . In those papers the dual basis – the characters $`\psi _\alpha `$ of $`𝒮_i`$ – was used for the degeneracy labels. This is not possible for pure automorphisms because the currents satisfying (5) do not form a group in that case. For pure extensions, the new basis differs by a Fourier transformation from the old one. This allows us to compute the degeneracy metric, given the fact that it was diagonal in the old basis. We find

$$g_j^{J,K}=\underset{\alpha \beta }{}\psi _\alpha (J)\psi _\beta (K)\delta ^{\alpha ,\beta }=\delta ^{J,K^c}.$$
(6)
Now we turn to the boundary labels. The results for pure extensions and automorphisms without fixed points is that the boundaries are in one-to-one correspondence with the complete set of $`𝒢`$ orbits (of arbitrary monodromy charge). As usual, fixed points lead to degeneracies. For pure automorphism invariants due to a half-integer spin simple current, the degeneracy was found to be given by the order of the stabilizer of the orbit, whereas for pure extensions it is the order of the untwisted stabilizer. The latter is defined as follows . For every simple current $`J`$ with fixed points there exists a “fixed point resolution matrix” $`S^J`$; these matrices can be used to express the unitary modular S-transformation matrix of the extended theory through quantities of the unextended theory. The matrices $`S^J`$ are conjectured to be equal to the modular S-transformation matrices for the $`J`$-one-point conformal blocks on the torus, and are explicitly known for all WZW models , their simple current extensions  and also for coset conformal field theories. Elements of the matrix $`S^J`$ whose labels are related by the action of a simple current $`K`$ obey

$$S_{Ki,j}^J=F_i(K,J)\mathrm{e}^{2\pi \mathrm{i}Q_K(j)}S_{i,j}^J.$$
(7)
The quantity $`F_i`$ is called the simple current twist, and the untwisted stabilizer $`𝒰_i`$ is the subgroup of $`𝒮_i`$ of currents that have twist 1 with respect to all currents in $`𝒮_i`$. To combine the results for automorphisms and extensions, we introduce a modified twist $`F_i^X`$ by

$$F_i^X(K,J):=\mathrm{e}^{2\pi \mathrm{i}X(K,J)}F_i(K,J)^{},$$
(8)
and we define the central stabilizer $`𝒞_i`$ as

$$𝒞_i:=\{J𝒮_i|F_i^X(K,J)=\mathrm{\hspace{0.17em}1}\text{ for all }K𝒮_i\}.$$
(9)
(The prescription (8) is motivated as follows. The modified twist is an alternating bihomomorphism i.e. obeys $`F_i^X(J,J)=\mathrm{\hspace{0.17em}1}`$ for all $`J𝒢`$. Such bihomomorphisms $`F_i^X`$ of an abelian group $`𝒢`$ are in one-to-one correspondence to cohomology classes $`_i^X`$ in $`H^2(𝒢,\mathrm{U}(1))`$, thus leading to a cohomological interpretation . In particular, the central stabilizer provides a basis of the centre of the twisted group algebra $`_{_i^X}𝒮_i`$, which also motivates its name.)

The action (by the fusion product) of the simple currents in $`𝒢`$ organizes the labels $`i`$ of the $`\overline{𝔄}`$-theory into orbits. Moreover, in all known cases the boundary degeneracy is correctly described by the order of the central stabilizer, and hence this is our ansatz for the general case as well. We then choose the characters of $`𝒞_i`$ as the degeneracy labels. The boundaries are therefore given by

$$a=[i,\psi ],$$
(10)
where $`i`$ is the label of a representative of a $`𝒢`$-orbit, and $`\psi `$ a character of $`𝒞_i`$.

4. The boundary formula
Ishibashi states are nothing but conformal blocks for one-point correlation functions on the disk, i.e. specific two-point blocks on the sphere. But we can think of the Ishibashi state labelled by $`(i,J)`$ also more as a three-point block on the sphere, with insertions $`i,i^c`$ and $`J`$. (This is actually the natural interpretation when one wants to express such Ishibashi states in the three-dimensional topological picture that was established in .) Moreover, already from  it is known that the relation between Ishibashi and boundary states essentially expresses the effect of a modular S-transformation. Together with the previous observation, it is then natural to expect that the fixed point resolution matrices $`S^J`$ appear in the boundary coefficients.

We are therefore ready to write down the following ansatz for the boundary coefficients:

$$B_{(i,J),[j,\psi ]}=\sqrt{\frac{|𝒢|}{|𝒮_j||𝒞_j|}}\frac{\alpha (J)S_{i,j}^J}{\sqrt{S_{0,i}}}\psi (J)^{},$$
(11)
where $`\alpha (J)`$ is a phase to be discussed later, but which must satisfy $`\alpha (0)=\mathrm{\hspace{0.17em}1}`$. All previously studied cases are correctly reproduced by the remarkably simple formula (11). We have also verified that the matrix (11) has a left- and right-inverse, given by $`(B^1)_{[j,\psi ],(i,J)}=S_{0,i}B_{(i,J),[j,\psi ]}^{}`$. This establishes in particular the result that the number of boundaries equals the number of Ishibashi labels, i.e. “completeness”. This implies rather non-trivial relations involving the number of orbits of various kinds and the orders of stabilizers.

One can also check that the annuli obtained from (11) possess non-negative integral expansion coefficients $`A_{ab}^i`$ with respect to the $`\overline{𝔄}`$-characters $`\chi _i`$. (We assume, as usual, that the Verlinde formula produces non-negative integers both for the unextended and for the extended CFT.) When trying to express the annuli in terms of characters of (possibly twisted) representations of the extended chiral algebra $`𝔄`$, one has to face the problem that their coefficients cannot be determined uniquely when the annuli are (as is usually done) considered only as functions of the variable $`\tau `$ associated to the Virasoro zero mode $`L_0`$. For reading off these annulus coefficients unambiguously, the introduction of additional variables – similar to the situation with full rather than Virasoro specialized characters – is required. This seems in fact to fit well with the above-mentioned interpretation of Ishibashi states $`(i,J)`$ as three-point conformal blocks.

5. The crosscap formula
To compute the crosscap coefficients we use the special boundary corresponding to the vacuum orbit, which has degeneracy 1. The annulus coefficients for this boundary are easily found to be

$$A_{[0][0]}^i=\underset{J𝒢}{}\delta _0^{Ji}.$$
(12)
Positivity of annulus plus Möbius strip amplitudes then requires 444 The charge conjugation in the argument of $`\eta `$ is for future convenience.

$$M_{[0]}^i=\underset{J𝒢}{}\eta (J^c)\delta _0^{Ji},$$
(13)
where $`\eta (J^c)\{\pm 1\}`$. Using the formula for the Möbius amplitude and the fact that the matrix $`P`$ is invertible, we can now express most of the crosscap coefficients in terms of the signs $`\eta `$. The result is that for fields with $`Q_K(i)=0`$, for all $`K𝒢`$

$$\mathrm{\Gamma }_{(i,J)}=\frac{1}{|𝒢|}\underset{K𝒢}{}\eta (K)\frac{P_{K,i}}{\sqrt{S_{0,i}}}\delta ^{J,0}.$$
(14)
Note that we only get information about the $`J=\mathrm{\hspace{0.17em}0}`$ components of degenerate Ishibashi states, 555 Note that all Ishibashi states with $`J=\mathrm{\hspace{0.17em}0}`$ satisfy $`Q_K(i)=\mathrm{\hspace{0.17em}0}`$ for all $`K𝒢`$, so that (14) determines all such crosscap coefficients. because the boundary $`[0]`$ is itself non-degenerate. In (14) we have postulated that $`\mathrm{\Gamma }_{(i,J)}=\mathrm{\hspace{0.17em}0}`$ for $`J\mathrm{\hspace{0.17em}0}`$. This postulate is based on known cases (where it can often be derived) and is justified by the consistency of the resulting Klein bottle. Comparison of the formula for the Möbius strip amplitude with (13) yields more information than just (14). We also find that the right-hand side of (14) must vanish if $`Q_K(i)0`$ for some $`K𝒢`$. This implies relations between the signs $`\eta (J)`$. They can be derived using the relation

$$\begin{array}{c}P_{i,K^2\mathrm{}j}=\rho (\mathrm{})\mathrm{e}^{\pi \mathrm{i}\mathrm{\Delta }(2\mathrm{},j)}\mathrm{e}^{2\pi \mathrm{i}\mathrm{}Q_K(i)}P_{ij}\hfill \\ \\ \mathrm{with}\mathrm{\Delta }(\mathrm{},i)=h_{K^{\mathrm{}}i}h_K^{\mathrm{}}h_i+\mathrm{}Q_K(i),\rho (\mathrm{})=\mathrm{e}^{\pi \mathrm{i}(r\mathrm{}+M_2\mathrm{})},M_{\mathrm{}}=h_K^{\mathrm{}}\frac{r\mathrm{}(N\mathrm{})}{2N}\hfill \end{array}$$
(15)
for the matrix elements of $`P`$ ($`N`$ is the order of the current $`K`$). The number $`\rho (\mathrm{})\mathrm{e}^{\pi \mathrm{i}\mathrm{\Delta }(2\mathrm{},j)}`$ is a sign, and the factors $`\eta (J)`$ must be chosen such that they cancel these signs. This is necessary and sufficient to ensure the vanishing of the right-hand side of (14) for some of the charges: namely all charges with respect to currents $`K`$ that can be written as a square, $`K=L^2`$ for some $`L𝒢`$. These currents form a subgroup $`𝒢_\mathrm{E}`$ of $`𝒢`$, and will henceforth be called even currents. Note that any current of odd order is even. Vanishing of the expression for the remaining charges then turns out to yield no further conditions. This follows from the fact that $`P_{ij}=\mathrm{\hspace{0.17em}0}`$ if $`i`$ and $`j`$ have different charges with respect to a (half)-integer spin current of order 2. Since there is no further condition, the signs $`\eta (J)`$ remain unconstrained on the cosets $`𝒢/𝒢_\mathrm{E}`$.

The precise relation that the coefficients $`\eta `$ have to satisfy can be written more conveniently by defining

$$\beta (J):=\mathrm{e}^{\pi \mathrm{i}h_J}\eta (J).$$
(16)
We then find that for even currents $`K=L^2`$ (and any current $`J`$) 666 The numbers $`\mathrm{e}^{2\pi \mathrm{i}Q_K(J)}`$ furnish a two-cocycle on the quotient group $`𝒢/𝒢_\mathrm{E}`$. Formula (17) thus means that $`\beta `$ forms a one-dimensional representation of the corresponding twisted group algebra, which is possible only when the cocycle is a coboundary; this is indeed the case.

$$\beta (KJ)=\beta (K)\beta (J)\mathrm{e}^{2\pi \mathrm{i}Q_K(J)}=\beta (K)\beta (J)\mathrm{e}^{2\pi \mathrm{i}X(K,J)}.$$
(17)
6. Integrality and positivity
We can now compute the Klein bottle and check integrality and positivity in the closed sector. It turns out that there are no further constraints as long as there are no fixed points. If, however, we assume that all allowed types of orbits actually do occur, in order to obtain a formula that is valid in all cases, then a further constraint is necessary, namely

$$\beta (KJ)=\beta (K)\beta (J)\mathrm{e}^{2\pi \mathrm{i}X(K,J)};$$
(18)
this is identical to (17), but this time also valid for odd currents. The number of free signs is therefore as follows. 777 The overall sign of the crosscap coefficients is always free, and can be fixed by choosing $`\eta (0)=\mathrm{\hspace{0.17em}1}`$. The number of cosets $`𝒢/𝒢_\mathrm{E}`$ is $`2^M`$, with $`M`$ the number of even cyclic factors of $`𝒢`$. Within each coset the signs $`\eta (J)`$ can be related using (17), but signs in different cosets are unrelated, so that there is a total of $`2^M`$ sign choices. If (18) is valid, all signs can be expressed in terms of those of the generators of the even cyclic factors. This reduces the number of sign choices to $`M`$. Since this is the generic solution, it is the one most likely to survive further consistency checks, but we cannot rule out the possibility that more general sign choices are permitted in theories where certain a priori allowed fixed points simply do not occur.

The last consistency condition follows from positivity and integrality of the open string sector, and concerns the phases $`\alpha (J)`$ introduced in (11). These phases do not appear in the Möbius strip partition function, and enter the annulus only as the combination $`\alpha (J)\alpha (J^c)`$. Such phases already occurred for the $`_2`$ extensions and automorphism invariants discussed in  and , where they were found to be related to the sign choices in the crosscap. The same is true here, the precise relation being

$$\alpha (J)\alpha (J^c)=\beta (J).$$
(19)
If $`J`$ has fixed points it either has integer or half-integer spin. Since $`\eta (J)`$ is a sign, it follows from (16) that $`\beta (J)`$ is a sign for integer spin currents, and $`\pm \mathrm{i}`$ for half-integer spin currents. If we fix the convention $`\alpha (J)=\alpha (J^c)`$, 888 For WZW models $`S^J=S^{J^c}`$, which makes it natural to impose the same condition on the phases. we find that $`\alpha (J)`$ is a fourth root of unity for integral spin currents, and a primitive eighth root of unity for half-integer spin currents. This resolves another apparent conflict between the earlier results for pure extensions and automorphisms. Namely, in the formulas of  for the former case the matrices $`S^J`$ appear, whereas in the automorphism case in  a slightly different matrix appears, namely the modular transformation matrix of the relevant “orbit Lie algebra” that was defined in . Its definition involves folding a Dynkin diagram, a procedure that is only available for WZW models. In that case, the matrix differs from the fixed point resolution matrix $`S^J`$ by a primitive eighth root of unity, if $`J`$ has half-integer spin, and by a fourth root of unity if $`J`$ has integer spin. The present formalism allows us to use $`S^J`$ in all cases; it has the additional advantage that $`S^J`$ has a more general definition, and has been computed in more cases.

7. More general solutions
There is (at least) one further generalization possible whenever the RCFT under consideration has an additional simple current $`K`$ that is not contained in $`𝒢`$. We can then generalize the results of  to obtain different Klein bottle projections and correspondingly different boundary coefficients. It turns out that $`K`$ must satisfy the constraint

$$Q_J(K)=0\text{ for all }J𝒢\text{ with }J^2=\mathrm{\hspace{0.17em}0}.$$
(20)
The modified formula for the boundaries is

$$B_{(i,J),[j,\psi ]}=\sqrt{\frac{|𝒢|}{|𝒮_j||𝒞_j|}}\frac{\alpha (J)S_{i,j}^J}{\sqrt{S_{K,i}}}\psi (J)^{},$$
(21)
and for the crosscap coefficients we find 999 As explained in , any ambiguity in the choice of the square roots cancels out in the amplitudes.

$$\mathrm{\Gamma }_{i,J}=\frac{1}{\sqrt{|𝒢|}}\frac{1}{\sqrt{S_{K,i}}}\underset{L𝒢}{}\eta (K,L)P_{KL,i}\delta _0^J.$$
(22)
The effect of the “Klein bottle current” $`K`$ is to flip some signs of the Klein bottle projection. One finds nothing new (up to a permutation of the boundaries) if $`K`$ is the square of another current, or if $`K𝒢`$. The signs $`\eta (K,L)`$ are given by

$$\eta (K,L)=\mathrm{e}^{\pi \mathrm{i}(h_Kh_{KL})}\beta (L).$$
(23)
The coefficients $`\beta (L)`$ must satisfy the same condition (18) as in the case $`K=\mathrm{\hspace{0.17em}0}`$, and the coefficients $`\alpha (J)`$ are related to phases $`\beta (L)`$ as in (19). Note that although the coefficients $`\beta `$ satisfy the same product formula independently of the choice of the Klein bottle current $`K`$, the solutions do depend on $`K`$ because of the additional requirement that $`\eta (K,L)`$ must be $`\pm 1`$. The phases $`\alpha (L)`$ are relevant only if $`L`$ fixes some field. Then $`h_L`$ is integer or half-integer and $`Q_K(L)=h_K+k_Lh_{KL}\mathrm{mod}\mathrm{\hspace{0.17em}1}=0\mathrm{mod}\mathrm{\hspace{0.17em}1}`$. From (23) we then find that $`\beta (L)=\mathrm{e}^{\pi \mathrm{i}h_L}\eta (K,L)`$. Hence for any choice of $`K`$ the coefficients $`\alpha (J)`$ are fourth (eighth) roots of unity of integer (half-integer) spins, as before.

8. Summary
The main results of this paper are formulas (5) and (10), which specify the Ishibashi and boundary labels, as well as (11) and (14), which provide the boundary and crosscap coefficients, for a general simple current modular invariant that is based on the charge conjugation invariant. (In addition, the phases appearing in these expressions are subject to the constraints (18) and (19).) We do not have a proof that these results lead to consistent correlation functions on arbitrary Riemann surfaces. However, they do satisfy a set of quite non-trivial consistency conditions at the one-loop level, as well as the completeness conditions. Their simplicity and generality strongly suggest that this must indeed be the correct answer.


text:
# Precursors of gamma-ray bursts: a clue to the burster’s nature

## 1. Introduction

Detections of absorption and emission features at high redshifts in optical afterglows of GRBs and their host galaxies clearly demonstrate that the GRB sources lie at cosmological distances (e.g., Piran Piran99 (1999); Vietri Vietri99 (1999)). Despite such a great advance, the nature of the GRB sources is still unknown. Several currently popular models posit as the energy-releasing event coalescence of two neutron stars (Blinnikov et al. Blinnikov84 (1984); Paczyński Paczynski86 (1986)), the collapse of a massive star (Woosley Woosley93 (1993); Paczyński Paczynski98 (1998)); or accretion induced collapse of magnetic white dwarfs to neutron stars (Usov Usov92 (1992); Yi & Blackman Yi97 (1997); Ruderman, Tao & Kluźniak Ruderman00 (2000)). In all these models, fast-rotating compact objects like millisecond pulsars with the surface magnetic field of $`10^{15}10^{17}`$ G may be formed (Usov Usov92 (1992); Blackman, Yi, & Field Blackman96 (1996); Katz Katz97 (1997); Kluźniak & Ruderman Kluzniak98 (1998); Vietri & Stella Vietri98 (1998); Spruit Spruit99 (1999); Wheeler et al. Wheeler00 (2000)). The rotation of these objects decelerates on a time scale of seconds, and relativistic strongly magnetized winds (RSMWs) are generated (e.g., Usov Usov99 (1999)). These winds are plausible sources of cosmological GRBs. In §2 we discuss radiation from RSMWs. More than 2500 GRBs have been detected by BATSE. The large area detectors of BATSE provided excellent light curves of GRBs. Some properties of the light curves expected for GRBs in this model are considered and compared with available data in §3. Our main results are discussed in §4.

## 2. Radiation from RSMW

Our proposal applies more generally, but, for the sake of concreteness, we consider millisecond pulsars with extremely strong magnetic fields as the sources of RSMWs. The wind outflowing from a such a pulsar is Poynting flux$``$dominated, i.e., $`\sigma =L_\pm /L__P1`$, where $`L__PB__S^2R^6\mathrm{\Omega }^4/c^3`$ is the pulsar luminosity in the Poynting flux, $`L_\pm `$ is its luminosity in both electron-positron pairs and radiation, $`R10^6`$ cm is the radius of the pulsar and $`\mathrm{\Omega }`$ is its angular velocity. For typical parameters, $`\mathrm{\Omega }10^4`$ s-1 and $`B__S10^{16}`$ G, we have $`L__P3\times 10^{52}`$ erg s-1 that is about the luminosities of cosmological $`\gamma `$-ray bursters. The more plausible value of $`\sigma `$ is $`0.010.1`$ (Usov 1994).

At $`L__P10^{52}`$ erg s-1 and $`\sigma 0.010.1`$, the density of electron-positron pairs near the compact object is so high that the optical depth for radiation is as high as $`10^{12}`$. In this case, the outflowing plasma and radiation are in thermodynamic equilibrium, and the outflowing hot wind may be completely described by $`L_\pm `$ and the mass-loss rate in baryons, $`\dot{M}`$. The values of $`L_\pm `$, $`\sigma `$ and $`\dot{M}`$ may be estimated from observational data on GRBs (see below).

We identify three possible types of high-frequency emission from RSMWs: (i) thermal radiation from the wind photosphere, (ii) non-thermal radiation generated because of the development of internal wind instabilities (iii) non-thermal radiation produced by the interaction between RSMWs and an ambient plasma (see Fig. 1).

### 2.1. Thermal radiation from the wind photosphere

During outflow, the wind plasma accelerates and its density decreases. At the wind photosphere, $`rr_{\mathrm{ph}}`$, the optical depth for the bulk of thermal photons is $`1`$, and these photons propagate freely at $`r>r_{\mathrm{ph}}`$. For a spherical electron-positron wind with $`\dot{M}=0`$, the radius of the photosphere and the Lorentz factor of the outflowing plasma at this radius are determined by the condition that the comoving plasma temperature at $`r_{\mathrm{ph}}`$ is $`T_02\times 10^8`$ K and by the law $`\mathrm{\Gamma }r`$ for $`rr_{\mathrm{ph}}`$ (Paczyński Paczynski90 (1990); Usov Usov94 (1994)) :

$$r_{\mathrm{ph}}3\times 10^8\left(\frac{L_\pm }{10^{51}\mathrm{erg}\mathrm{s}^1}\right)^{1/4}\mathrm{cm},$$
(1)
$$\mathrm{\Gamma }_{\mathrm{ph}}10^2\left(\frac{L_\pm }{10^{51}\mathrm{erg}\mathrm{s}^1}\right)^{1/4}.$$
(2)
The mean energy of observed photons is $`\epsilon _\gamma 2\mathrm{\Gamma }_{\mathrm{ph}}T__01`$ MeV.

For an optically thick electron-positron wind, the thermal luminosity of the wind photosphere, $`L_{\mathrm{ph}}`$, practically coincides with $`L_\pm `$ (Usov Usov99 (1999)).

Presence of baryons in RSMWs may change the above estimates. If the mass-loss rate in baryons is small, $`\dot{M}<\dot{M}_110^9(L_\pm /10^{51}\mathrm{erg}\mathrm{s}^1)^{3/4}M_{}\mathrm{s}^1`$, then the baryonic loading of the wind is negligible. For larger mass-loss rates, $`\dot{M}_1<\dot{M}<\dot{M}_2`$, the following relations are valid, $`r_{\mathrm{ph}}\dot{M}/\mathrm{\Gamma }_{\mathrm{ph}}^2`$ and $`\mathrm{\Gamma }_{\mathrm{ph}}r_{\mathrm{ph}}`$, where $`\dot{M}_2=0.5\times 10^6(L_\pm /10^{51}\mathrm{erg}\mathrm{s}^1)^{3/4}M_{}\mathrm{s}^1`$ (e.g., Paczyńsky Paczynski90 (1990)). These relations and equations (1) and (2) yield

$$r_{\mathrm{ph}}3\times 10^8\left(\frac{\dot{M}}{10^9M_{}\mathrm{s}^1}\right)^{1/3}\mathrm{cm},$$
(3)
$$\mathrm{\Gamma }_{\mathrm{ph}}10^2\left(\frac{\dot{M}}{10^9M_{}\mathrm{s}^1}\right)^{1/3}.$$
(4)
In this case, the photospheric luminosity is about $`L_\pm `$, similar to a pure electron-positron wind, $`(L_\pm L_{\mathrm{ph}})/L_\pm =\dot{M}c^2\mathrm{\Gamma }_{\mathrm{ph}}/L_\pm (\dot{M}/M_2)^{4/3}`$. The baryon loading with $`\dot{M}_1<\dot{M}<\dot{M}_2`$ does not change essentially the mean energy of photons radiated from the wind photosphere. This is because $`\epsilon _\gamma `$ is $`T_0\mathrm{\Gamma }_{\mathrm{ph}}`$ while $`T_0r_{\mathrm{ph}}^1`$ and $`\mathrm{\Gamma }_{\mathrm{ph}}r_{\mathrm{ph}}`$.

For even larger mass-loss rates, $`\dot{M}>\dot{M}_2`$, the baryon loading is very important (Paczyńsky Paczynski90 (1990)):

$$r_{\mathrm{ph}}3\times 10^9\left(\frac{\dot{M}}{\dot{M}_2}\right)^3\left(\frac{L_\pm }{10^{51}\mathrm{erg}\mathrm{s}^1}\right)^{1/4}\mathrm{cm},$$
(5)
$$\mathrm{\Gamma }_{\mathrm{ph}}\frac{L_\pm }{\dot{M}c^2}10^3\left(\frac{\dot{M}}{\dot{M}_2}\right)^1\left(\frac{L_\pm }{10^{51}\mathrm{erg}\mathrm{s}^1}\right)^{1/4},$$
(6)
Thus, for $`\dot{M}>\dot{M}_2`$ the photospheric luminosity and the mean energy of thermal photons decrease rapidly ($`\dot{M}^{8/3}`$) with increasing $`\dot{M}`$.

### 2.2. Non-thermal radiation from RSMWs

The main source of energy for non-thermal radiation from RSMWs is the magnetic field energy. RSMWs outflowing from the GRB progenitors should resemble the winds from rotation-powered neutron stars (pulsars) (Coroniti Coroniti1990 (1990); Melatos & Melrose Melatos96 (1996)). They have two main components: helical and striped magnetic fields; the striped component alternates in polarity on a scale length of $`\pi (c/\mathrm{\Omega })10^7`$ cm. At small distances the magnetic field of the wind is frozen into the plasma. As the plasma flows out, the plasma density decreases in proportion to $`r^2`$ reaching a radius $`r_f10^{13}10^{14}`$ cm where it becomes less than the critical charge density (Goldreich-Julian density) required for the magnetic field to be frozen. At $`r>r_f`$ the plasma density is not sufficient to screen displacement currents and the striped component of the wind field is transformed into large-amplitude electromagnetic waves (LAEMWs) due to the development of magneto-parametric instability (Usov Usov94 (1994)). The energy of the LAEMWs is, in turn, transfered almost completely to the electron-positron pairs and then to X-ray and $`\gamma `$-ray photons with the typical energy $`\epsilon _\gamma 1`$ MeV (Usov Usov94 (1994); Blackman et al. Blackman96 (1996); Lyutikov & Blackman Lyutikov00 (2000)).

At $`rr_f`$, the magnetic field is helical everywhere in the outflowing wind. This wind expands more or less freely up to the distance $`r_{\mathrm{dec}}10^{17}`$ cm at which deceleration of the wind because of its interaction with an interstellar gas becomes important. It was suggested by Mészáros and Rees (MR92 (1992)) that at this distance an essential part of the wind energy may be radiated in X-rays and $`\gamma `$-rays. This suggestion was recently confirmed by numerical simulations (Smolsky & Usov SU96 (1996), SU00 (2000); Usov & Smolsky US98 (1998)). In these simulations it was shown that at $`rr_{\mathrm{dec}}`$ in the process of the RSMW – ambient gas interaction a shock-like radiating layer forms ahead of the wind front and about 20% of the wind energy may be transferred to high-energy electrons of this layer and then to high frequency (X-ray and $`\gamma `$-ray) emission.

## 3. Light curves: theory meets observations

The fact that in RSMWs there are several radiating regions results in a multicomponent structure of GRBs. Since the radiating regions are at different distances from the wind source, sub-pulses generated at the different regions are shifted in time with respect to each other. The first sub-pulse that may be observed in the light curve of a GRB is radiated from the wind photosphere. This sub-pulse looks like a weak precursor of the bulk emission (c.f. Hansen & Lyutikov (Hansen00 (2000))). It is expected that the peak intensity of such a precursors is $`1010^2`$ times smaller than that of the remaining emission. The precursor has a blackbody-like spectrum, and its duration is about the characteristic time of deceleration of the neutron star rotation $`\tau __\mathrm{\Omega }0.110`$ s. If the outflow from the millisecond pulsar is non-stationary, the radiation of the precursor may be strongly variable. The time scale of this variability may be as small as $`\mathrm{\Delta }\tau _{\mathrm{ph}}=r_{\mathrm{ph}}/2\mathrm{\Gamma }_{\mathrm{ph}}^2c10^6`$ s. This value is a few orders of magnitude less than the pulsar period $`P=2\pi /\mathrm{\Omega }10^3`$ s. If the angle $`\vartheta `$ between the rotational and magnetic axes of the pulsar is non-zero, $`\vartheta 0`$, the density of the outflowing plasma may be modulated with the pulsar period. In this case the precursor radiation may be periodical with the pulsar period. Using equations (5) and (6) we can see that this periodical variability may be observed even if the mass-loss rate in baryons $`\dot{M}`$ is as high as $`10^6M_{}`$ s-1. Hence, observations of both the spectra of GRB precursors and their short-time variability can test the GRB model.

The second component that may be observed in the light curve of a GRB is generated at the distance $`rr_f10^{13}10^{14}`$ cm where the striped component of the wind field is transformed into LAEMWs. For its generation it is necessary that $`\vartheta `$ is non-zero. This component has a non-thermal spectrum. The time delay between the precursor and the second component is $`\mathrm{\Delta }\tau _fr_f/2c\mathrm{\Gamma }_0^2`$, where $`\mathrm{\Gamma }_0`$ is the Lorentz factor of the outflowing plasma at $`rr_{\mathrm{ph}}`$. The value of $`\mathrm{\Gamma }_0`$ is somewhere between $`\mathrm{\Gamma }_{\mathrm{ph}}`$ and $`\mathrm{\Gamma }_f10^3`$. Using this and equations (2), (4) and (6), for typical parameters, $`L_\pm 10^{50}`$ erg s-1, $`B__S10^{16}`$ G, $`\mathrm{\Omega }10^4`$ s-1 and $`\dot{M}<10^6M_{}`$ s-1, the value of $`\mathrm{\Delta }\tau _f`$ is in the range from one millisecond to a few seconds. In the extreme case when $`\mathrm{\Delta }\tau _f`$ is as small as $`10^3`$ s, the precursor and the second component practically coincide and cannot be separated from the main components even for the shortest GRBs. The duration of the second component is $`\tau _2\mathrm{max}[\tau __\mathrm{\Omega },\mathrm{\Delta }\tau _f]`$.

The third component that may be observed in the light curve of a GRB is generated at the distance $`rr_{\mathrm{dec}}10^{17}`$ cm where the outflowing wind with a helical magnetic field decelerates due to its interaction with an interstellar gas. The time delay between the precursor and the third component is $`\mathrm{\Delta }\tau _{\mathrm{dec}}r_{\mathrm{dec}}/2c\mathrm{\Gamma }_0^2`$. Numerically, we have that $`\mathrm{\Delta }\tau _{\mathrm{dec}}`$ is $`10`$ s at $`\mathrm{\Gamma }_0300`$ and $`100`$ s at $`\mathrm{\Gamma }_0100`$.

The GRB light curves expected in our model depend on both the angle $`\vartheta `$ between the rotational and magnetic axes and the angle $`\chi `$ between the rotational axis and the sight light. If $`\vartheta `$ is about $`\pi /2`$, almost all the energy of the Poynting flux - dominated wind is radiated at the distance $`r_f10^{13}10^{14}`$ cm and transferred to the second component. In this case, the third component is strongly suppressed. On the contrary, if the rotational and magnetic axes are nearly aligned, the third component strongly dominates in GRB light curves irrespective of the $`\chi `$ value. In this case, only a weak second component may be observed. Such a weak second component may imitate a precursor radiated from the wind photosphere, but its spectrum should be nonthermal. Therefore, the nature of a precursor may be find out only when its spectrum is measured. In general case, when $`\vartheta `$ is somewhere between zero and $`\pi /2`$, both the second and third components with comparable intensities may be seen in GRB light curves.

In our model, the time delay between the precursor and the second component cannot be much more than the rise time of the second component. Figure 2a shows the light curve of GRB 000508a with a weak precursor that is a plausible candidate to be radiated from the wind photosphere. For this GRB, the bulk of its emission is, most probably, the second component radiated at $`rr_f`$. In the light curves of many GRBs (GRB970411, GRB910522, GRB991216, GRB 000508a, etc.), weak precursors separated by long ($`10100`$ s) background intervals were observed (see Fig. 2b). In this case, the bulk of the GRB emission is naturally to identify with the third component. However, to be sure that a weak first episode in GRB light curves is a precursor radiated from the wind photosphere, it is necessary to make sure that its spectrum is nearly blackbody. This may be done for strongest GRBs in near future with GLAST.

## 4. Discussion

Time histories of long GRBs often show multiple episodes of emission with the count rate dropping to the background level between adjacent episodes (e.g., Fishman et al. Fishman94 (1994); Fishman & Meegan FM95 (1995); Meegan Meegan98 (1998)). This is well consistent with the idea that there are several space-separated regions where the radiation of a GRB is produced. For some GRBs, the first episode is rather weak and may be treated as a precursor radiated from the wind photosphere. We expect that the most (if not all) GRBs have weak precursors with blackbody-like spectrum. The peak intensity of a precursor is typically about $`1010^2`$ times less than that of the remaining GRB emission.

Koshut et al. (Koshut95 (1995)) estimated that $`3`$% of the GRBs observed with BATSE exhibit precursor activity. However, their definition of precursor activity differs significantly from ours. Indeed, precursor activity was defined by Koshut et al. (Koshut95 (1995)) as any case in which the first episode has a lower peak intensity than that of the remaining GRB emission and is separated from the remaining emission by a background interval that is at least as long as the remaining emission. In our model, one of the main observational features of a precursor radiated from the wind photosphere is its blackbody-like spectrum, and it is not necessary for the count rate to drop to a background level at all. Therefore, a weak first episode in the light curve of GRB000508a which is slightly ahead of the remaining emission (see Fig. 2a) is a reasonable candidate to be a precursor in our model while from the definition of Koshut et al. (Koshut95 (1995)) it follows that GRB000508 has no any precursor activity. However, this does not mean that the fraction of GRBs with already observed precursor activity in our conception is higher than $`3`$%. The reason is that for the main part of GRBs discussed in (Koshut et al. Koshut95 (1995)) the first episodes have a peak intensity either comparable or only a few times smaller than that of the remaining emission. Such a first episode is, most probably, the second components generated at $`rr_f`$ while the remaining emission is the third components generated at $`rr_{\mathrm{dec}}`$.

We thank Norm Murray for useful comments. V.V.U. is grateful for hospitality of the CITA where some of this work was carried out. This work was supported in part by the MINERVA Foundation, Munich, Germany.


text:
# ab initio modeling of open systems: charge transfer, electron conduction, and molecular switching of a 𝐶₆₀ device

## Abstract

We present an ab initio analysis of electron conduction through a $`C_{60}`$ molecular device. Charge transfer from the device electrodes to the molecular region is found to play a crucial role in aligning the lowest unoccupied molecular orbital (LUMO) of the $`C_{60}`$ to the Fermi level of the electrodes. This alignment induces a substantial device conductance of $`2.2\times (2e^2/h)`$. A gate potential can inhibit charge transfer and introduce a conductance gap near $`E_F`$, changing the current-voltage characteristics from metallic to semi-conducting, thereby producing a field effect molecular current switch.

Understanding electron conduction in atomic and molecular scale nano-devices is an extremely active research topic at present. In several recent experiments, electric current flowing through truly atomic and molecular scale conductors, as small as a single atom, have been measured. The current voltage (I-V) characteristics of these molecular devices have profound potential for device application, including high nonlinearity, negative differential resistance, and electro-mechanic current switching. However, a thorough understanding of electron transport mechanisms at this scale, which will play a crucial role in designing operation principles for future nanoelectronics, has not yet been achieved. To provide insight into electron conduction mechanisms at the atomic and molecular scale, we have investigated the quantum transport properties of a $`C_{60}`$ based molecular device using a first principles theoretical method.

Experimentally, the $`C_{60}`$ molecular electro-mechanical amplifier demonstrated that electric current flowing through a $`C_{60}`$ molecule could be amplified by as large as $`100`$ times when the molecule was mechanically deformed. This phenomenon was attributed to an increase of the tunneling density of states at the Fermi level induced by the mechanical deformation. While this conduction mechanism is very interesting, a natural question is whether or not there are other, perhaps simpler, physical mechanisms which can be exploited for molecular scale electron conduction ? Our analysis suggests a unique and new conduction mechanism based on charge transfer doping (CTD): because of its high electro-negativity, a well contacted $`C_{60}`$ gains charge from CTD thereby aligning its LUMO state to the Fermi level of the electrodes resulting in a substantial device conductance without the need of mechanical deformation. CTD was seen to have reduced the conductance of a short carbon chain, but for the more complex $`C_{60}`$ molecule, it does the opposite by drastically increasing conduction. Current switching mechanisms are another important yet unsettled question of nanoelectronics. Our analysis further suggests a new principle for molecular switching: using proper electro-negative molecules and metallic electrodes, current can be switched on and off by controlling the amount of charge that is transferred to the molecular region.

The $`C_{60}`$ device we study is illustrated schematically in Fig.(1a) where a $`C_{60}`$ molecule is electrically well contacted by two atomic scale Al metallic electrodes which extend to reservoirs far away where bias voltages $`V_{l,r}`$ are applied to the left ($`l`$) and right ($`r`$) electrodes, respectively. An additional gate voltage $`V_g`$ may also be applied to a metallic gate capacitively coupled to the molecule. Due to the large number of atoms and complications such as the gate, the bias, the atomic electrodes (as opposed to jellium electrodes), and the presence of localized states, existing ab initio methods for analyzing quantum transport cannot be applied. We have therefore developed a new approach which combines non-equilibrium Green’s function theory with pseudo-potential real space ab initio simulation techniques. It is worth noting that conventional density functional theory (DFT) methods solve problems for either finite systems such as an isolated molecule, or periodic systems consisting of super-cells. In contrast, central to our problem of predicting quantum transport properties is the ability to deal with systems having open boundaries provided by long electrodes which maintain different chemical potential due to external bias. In other words, a typical device geometry, e.g. Fig.(1a), is neither isolated nor periodic. This situation is most conveniently handled by nonequilibrium Green’s function theory.

Briefly, our technique is outlined as follows. We divide the long device system into three regions: the left and right electrodes, and the scattering region (Fig.(1a)). The scattering region actually includes a portion of the semi-infinite electrodes. After self-consistency is reached, this arrangement ensures good electric contact between the electrodes and the molecule, establishes a common Fermi level for the system, and ensures charge neutrality at equilibrium. When the scattering region is large enough, the Kohn-Sham (KS) potential outside the scattering region is well screened and therefore well approximated by a perfect “bulk” electrode environment which we obtain by a separate calculation. By setting the KS potential outside the scattering region to the bulk value and matching the electrostatic potential at the boundary (including the gate), the infinite open boundary problem is reduced to the calculation of charge density inside the finite scattering region with the electrodes’ contribution accounted for by appropriate self-energies.

To perform our self-consistent DFT analysis, we calculate the charge density from the density matrix which is related to nonequilibrium Green’s function operator,

$$\widehat{\rho }=i_{\mathrm{}}^{\mathrm{}}𝑑E𝐆^<(E)=i_{\mathrm{}}^{\mathrm{}}𝑑E𝐆^R𝚺^<𝐆^A$$
(1)
where:

$$𝚺^<=\left[\begin{array}{ccc}f_l(E;\mu _l)𝚺_{l,l}^E& 0& 0\\ 0& 0& 0\\ 0& 0& f_r(E;\mu _r)𝚺_{r,r}^E\end{array}\right]$$
(2)
and $`f_{l,r}(E;\mu _{l,r})`$ are the distribution functions deep in the left and right electrodes with chemical potentials $`\mu _{l,r}`$, respectively. The reservoirs are assumed to be at equilibrium, therefore $`f_{l,r}\mathrm{\Theta }(E\mu _{l,r})`$ at low temperatures where $`\mathrm{\Theta }`$ is the step function. The retarded (and advanced) Green’s functions $`𝐆^R`$ ($`𝐆^A`$) of the system are then calculated in standard fashion by direct matrix inversion where self-energies due to coupling to electrodes ($`𝚺_{l,l}^E,𝚺_{r,r}^E`$) are calculated by extending the method of Ref.. Because there are many bands in our atomic electrodes (as compared to jellium electrodes), the energy integration of Eq. (1) must be done with care so that global charge neutrality is maintained at equilibrium. With the charge density, we can evaluate the effective device potential $`V_{\mathrm{eff}}[\rho (𝐫)]`$ which consists of Hartree, exchange-correlation, atomic core, and any other external potentials. Using the boundary condition on the effective potential discussed above, $`V_{\mathrm{eff}}(𝐫)`$ is defined everywhere in space. It is therefore straightforward to construct the Hamiltonian matrix using an $`s,p`$ Fireball atomic orbital basis set . We use standard norm-conserving pseduopotentials to describe the atomic cores . The DFT iteration is repeated until self-consistency, and current is calculated by integrating conductance $`G(E)`$ over energy, with $`G(E)=4G_o\text{ Tr}[Im(𝚺_{ll}^E)𝐆^RIm(𝚺_{rr}^E)𝐆^A]`$ where $`G_o=\frac{2e^2}{h}`$.

Fig.(1b) shows the equilibrium charge distribution along the middle cross-section of the device at zero bias and gate voltages. The charge density in the electrodes is affected by the $`C_{60}`$ but this effect is well screened away from the molecule. Indeed, the charge density contours match perfectly at the connections between the electrodes and the scattering region. The electronic structure of an isolated $`C_{60}`$ molecule is well known and our ab initio calculation gives a HOMO-LUMO gap of $`1.77`$eV, in excellent agreement with previous literature. The undoped $`C_{60}`$ molecular solid is a semiconductor. Since $`C_{60}`$ is electro-negative, one can dope the solid and fill the LUMO state with up to 6 electrons . Importantly, for our device the open metallic electrodes provide natural doping through CTD. As a result, we found that, in equilibrium, three extra electrons flow into the molecular region. This is a substantial charge transfer in order for the molecule to equilibrate with the electrodes so that a common Fermi level is established. Experimentally, it is found that the $`C_{60}`$ solid conducts best when it is doped with three electrons per $`C_{60}`$. This is because doping three electrons amounts to half filling the LUMO. Our ab initio analysis predicts, for the $`C_{60}`$ device, that the $`C_{60}`$ LUMO state is half-filled and we find an equilibrium conductance of $`G(E_F)=2.2G_o`$ at zero temperature. This value is very significant: without charge transfer we would expect a much smaller conductance due to the filled HOMO state and the substantial HOMO-LUMO gap of the isolated $`C_{60}`$.

In Fig.(2), we plot the equilibrium transmission eigenvalues of the device as a function of electron energy at two different gate voltages. At $`V_g=0`$, there are three transmission eigenvectors which contribute substantially at $`E_F`$ (the vertical line) to the equilibrium conductance $`G=2.2G_o`$. However, a gate voltage shifts the states near $`E_F`$ and changes the transmission channels significantly. This is shown in Fig.(2b) where we see a conductance gap at $`E_F`$. Therefore, a gate potential can change electron conduction through this device significantly, producing field induced molecular switching. We can understand the transport properties by projecting the scattering states of the device on to the molecular orbitals of an isolated $`C_{60}`$. We found that scattering states near $`E_F`$ are over 90% HOMO or LUMO in character, indicating that the $`C_{60}`$ retains its isolated electronic structure and that other $`C_{60}`$ orbitals are less important for conduction. In addition, we can classify each scattering state as being majority HOMO or majority LUMO. We find that majority HOMO states are almost pure HOMO ($`>90`$%); while majority LUMO states are a HOMO-LUMO mixture ($``$30:70). Specifically, the transmission eigenvectors of Fig.(2a) are all LUMO-like, indicating that there are three electrons half filling the LUMO state and contributing three conduction channels at equilibrium. In other words, the LUMO state is naturally aligned with $`E_F`$ due to charge transfer. On the other hand, a negative gate voltage can inhibit charge transfer so that $`E_F`$ lies between the HOMO and LUMO states of the molecule. Indeed, we found that the scattering state corresponding to the left peak in Fig.(2b) is HOMO-like, and that of the right peak is LUMO-like. In the absence of charge transfer, one would expect transmission properties similar to those in Fig. (2b).

The above physical picture is further demonstrated in Fig. (3) which shows the equilibrium conductance $`G`$, the three individual transmission eigenvalues $`T_i`$ ($`i=1,2,3`$), and the number of transferred charge $`Q`$ (inset) as functions of gate voltage $`V_g`$ at $`E_F`$. $`G`$ has a step-like behavior: each “step” is due to the depletion of a LUMO-like state. Only after charge transfer is completely inhibited do we obtain the conductance gap illustrated in Fig.(2b) where $`G`$ becomes very small. Our result therefore indicates that charge transfer plays a crucial role and changes the physical picture of electron conduction in this device qualitatively. The behavior of $`G`$ also has a clear correspondence with $`T_i`$ (the dotted lines with circles): as $`V_g`$ is scanned toward more negative values, $`T_i`$’s are removed one by one.

Charge transfer also has very important implications for the I-V curves, shown in Fig.(4). The current is plotted as a function of right bias $`V_r`$ fixing $`V_l=0`$. When $`V_g=0`$ the I-V curve shows clear metallic behavior. When $`V_g0`$, the $`C_{60}`$ device can change from a metal (Fig. (2a)) to a semiconductor (Fig. (2b)) with a conductance gap near zero bias. Therefore the gate potential can “switch” off the current, reflecting the transition of transmission eigenvalues from Fig.(2a) to (2b). This corresponds to an amplification factor of $`20`$. The value of gate potential is non-universal as it depends on the shape of the gate and dielectric medium surrounding the device. What is essential is to produce enough electric field lines inside the molecular region so that the electrode-doped LUMO electrons are depleted from the molecular junction. For our system, a shift of $`0.1`$eV is enough to generate switching. This is however a large shift and it suggests that a sharp-shaped gate is perhaps necessary in an experimental setup, otherwise most field lines will be screened by the metallic electrodes. The predicted current is in the range of $`10\mu A`$ at small bias voltages ($`50`$mV). This is somewhat larger than the $`4\mu A`$ measured for the electro-mechanic amplifier.

Our results also have important implications and provide a benchmark for semi-empirical and other theories, such as those based on parameterized tight binding models. The chemical potential difference between an isolated Al electrode and an isolated $`C_{60}`$ molecule is $`\mathrm{\Delta }E_F^{electrode}E_F^{C_{60}}0.19a.u.`$. This provides a lot of uncertainty as how one should align the molecular orbitals to the Fermi level of the electrodes in a non-self-consistent calculation. Specifically, calculating $`G(E_F^{electrode})`$ without alignment gives $`1.17G_o`$, much less than the correct result. Shifting levels of $`C_{60}`$ by adjusting a chemical potential so that global charge neutrality is obtained, we get $`1.7G_o`$. Shifting levels so that three extra charges are inside $`C_{60}`$ region, the result becomes $`2.0G_o`$. Because we cannot know charge transfer in a non-self consistent analysis, the result suggests that requiring global charge neutrality in a semi-empirical calculation is the next best thing to do at equilibrium. In this regard, we note that there has been some practice for requiring local charge neutrality on each atom in semi-empirical calculations. Another interesting result we found is that there are many localized states in the molecular junction. At equilibrium, we find $`96`$ bound states by integrating the density of states (Eq.(1)) from $`\mathrm{}`$ to the propagating threshold of the electrodes. These localized states play an important role in establishing the effective potential $`V_{\mathrm{eff}}`$ and must be included in the analysis.

In summary, our results suggest that charge transfer doping induces a substantial conductance in a well contacted molecular $`C_{60}`$ device. Essentially, CTD aligns the LUMO states of the $`C_{60}`$ with the Fermi level of the electrodes, opening up 3 conductance channels and producing metallic I-V characteristics at equilibrium. A field effect provided by a gate potential can switch off the current by inhibiting charge transfer. This is very interesting from a device operation point of view and provides a new mechanism for molecular scale current switches, complementing the electro-mechanical operation principle explored in previous work. The charge transfer induced conduction discussed here should be a more general mechanism: using proper electrodes which provide natural doping to electro-negative molecular systems with a filled HOMO state and substantial HOMO-LUMO gap, an increase in conduction is expected. Since one expects charge transfer to be a generic feature of molecular devices, this effect should be exploited further for applications of molecular scale current switches.

Acknowledgments: We gratefully acknowledge financial support from NSERC of Canada and FCAR of Quebec (H.G); RGC grant (HKU 7215/99P) from the Hong Kong SAR (J.W.). J.T gratefully acknowledge financial support from NSERC through a PG Fellowship.