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# The Spectrum of the FeLoBAL Quasar FBQS 1214+2803: A Resonance–Scattering Interpretation

## 1 INTRODUCTION

BALQSOs — quasars that have broad absorption lines in their spectra — can be divided into LoBALs and HiBALs, which do and do not have strong absorption lines produced by low–ionization species such as Mg II, Al III, and Fe II. LoBALs that have numerous lines from excited states of Fe II are called FeLoBALs (Becker et al. 1997, 2000).

The usual interpretation of the spectrum of an FeLoBAL QSO is similar to that of the spectra of other BALQSOs. The effective continuous spectrum consists of a true continuum from the accretion disk, plus broad emission lines (BELs) that form in a surrounding region — the BELR. Broad absorption lines (BALs) are superimposed on the effective continuum as it passes through a separate region — the BALR. The distance of the BALR from the QSO center may be large compared to the size of the BELR, and the global covering factor — the fraction of the sky covered by the BALR as viewed from the center of the QSO — may be small.

In this Letter we explore an alternative interpretation of the spectrum of a particular FeLoBAL QSO. In our simple model, the rest–frame UV spectrum consists of P Cygni features formed by resonance scattering, superimposed on a continuum. The line emission and absorption components come from the same spherically–symmetric line–forming region — the LFR. To illustrate this interpretation we concentrate on an FeLoBAL that was discovered in the First Bright Quasar Survey (White et al. 2000) and is designated FIRST J121442.3+280329, or FBQS 1214+2803 for short. We choose this particular FeLoBAL because it has recently been analyzed in detail, in the context of the usual BAL model, by de Kool et al. (2002; hereafter dK02), and because its spectrum, although rich in lines, appears to be amenable to an analysis based on a single LFR. In §2 we describe the modeling of FBQS 1214+2803 by dK02. The alternative resonance–scattering interpretation is presented in §3. Some of the implications of the resonance–scattering model, and its possible applicability to other QSOs, are briefly discussed in §4.

## 2 A RECENT INTERPRETATION OF THE SPECTRUM OF FBQS 1214+2803

Because we make use of the results of dK02, and we want to compare and contrast the results of our model and theirs, we must first briefly describe their analysis. They studied a spectrum obtained on 1998 May 18 using the High Resolution Echelle Spectrometer (HIRES; Vogt et al. 1994) on the Keck I 10 m telescope. The redshift was determined to be $`z=0.692`$.

In their analysis dK02 used effective continuous spectra that consisted of a power–law continuum plus Fe II and Mg II BELs. The Mg II BEL was the sum of two Gaussians centered on the two components of the Mg II $`\lambda 2798`$ doublet ($`\lambda \lambda `$2796, 2803). Two different templates for the Fe II BELs were considered. The first consisted of a linear combination of five sets of Fe II BELs from theoretical model calculations (Verner et al. 1999), and the second was the observed Fe II BEL spectrum of the strong emission–line QSO 2226–3905 (Graham, Clowes, & Campusano 1996).

For the absorption features, dK02 obtained a template distribution of line optical depth with respect to velocity in the BALR from the observed absorption profile of Fe II $`\lambda 3004`$, an apparently unblended line of moderate strength. Given the assumption that only absorption takes place in the BALR, the optical depth was obtained from $`\tau (v)=lnF_\lambda `$, where $`F_\lambda `$ is the fractional residual flux in the absorption feature. The resulting optical–depth distribution extended from about 1200 to 2700 km s-1 and peaked near 2100 km s-1. This optical–depth distribution, scaled in amplitude, was used for all absorption lines. For each of the absorbing ions that were introduced — Fe II, Mg II, Cr II, and Mn II — the column density was a fitting parameter. The relative strengths of the lines of each ion turned out to be consistent with LTE.

Three models that differed in their details (see dK02) were presented, with similar results. The column densities of Fe II, Cr II, and Mn II were well constrained. (The column density of Mg II could not be well constrained because the only Mg II absorption, due to $`\lambda 2798`$, is saturated.) The excitation temperature was found to be near 10,000 K. Two local covering factors, representing the fractions of the power–law source and the BELR that are covered by the BALR as viewed by the observer, were introduced to reproduce the observed “non–black saturation” — the fact that in the observed spectrum even very strong absorption features do not go to zero flux. Both local covering factors were found to be $`0.7\pm 0.1`$.

A detailed view of the spectral fit for one of the models was presented, and practically all of the observed absorptions were reasonably well accounted for. To further interpret the results of their spectrum fits dK02 then used the photoionization–equilibrium code CLOUDY (Ferland 2000) to compute a grid of constant–density slab models irradiated by a range of ionizing spectra. The ionization parameter $`U`$, the hydrogen density $`n_H`$, and the hydrogen column density $`N_H`$ were found to satisfy $`2.0<logU<0.7`$, $`7.5<logn_H<9.5`$, and $`21.4<logN_H<22.2`$. From these values the distance of the BALR from the center of the QSO was inferred to be between 1 and 30 pc.

## 3 A RESONANCE–SCATTERING INTERPRETATION

We explore a resonance-scattering interpretation using synthetic spectra generated with the fast, parameterized synthetic–spectrum code SYNOW, which often is used for making line identifications and initial coarse analyses of photospheric–phase supernova spectra. The use of SYNOW, as well as more elaborate and physically self–consistent spectrum–synthesis codes such as PHOENIX, for the analysis of supernova spectra is reviewed by Branch, Baron, & Jeffery (2002). SYNOW assumes spherical symmetry and a sharp photosphere that emits a blackbody continuum characterized by temperature $`T_{bb}`$. Expansion velocity is proportional to radius, as expected for matter that has been coasting at constant velocity after an impulsive ejection with a range of velocities. Line formation, treated in the Sobolev approximation, occurs by resonance scattering of photons from the photosphere. Line blending (multiple scattering) is treated exactly, within the context of the Sobolev approximation. Line optical depths are taken to decrease with radius according to a power law. For each ion whose lines are introduced, the optical depth of a “reference line” at the inner boundary of the LFR is a fitting parameter, and the optical depths of the other lines of the ion are determined by assuming LTE level populations at excitation temperature $`T_{exc}`$. Oscillator strengths are from Kurucz (1993). In supernovae, line formation ordinarily takes place immediately above the photosphere, i.e., the bottom of the LFR has the velocity at the photosphere, $`v_{phot}`$, but sometimes it is appropriate to “detach” the lines of an ion by allowing line formation only above some velocity $`v_{min}`$ that exceeds $`v_{phot}`$. Individual values of $`v_{min}`$, and also of $`v_{max}`$, can be assigned to each ion.

For FBQS 1214+2803 we use $`T_{bb}=8000`$ K to approximate the shape of the underlying continuum, we take $`T_{exc}=10,000`$ K from the analysis of dK02, and we introduce only lines of Mg II, Fe II, and Cr II. (In the synthetic spectrum of dK02 the Mn II lines play only a minor role.) The index of the optical–depth power law is taken to be $`n=2`$ for all ions.

Fig. 1 compares the strong observed feature produced by Mg II $`\lambda 2798`$ with a synthetic spectrum that contains only lines of Mg II and has $`v_{phot}=1000`$ km s-1, $`v_{max}=2800`$ km s-1. The synthetic P Cygni profile is so saturated that it not sensitive to the optical depth distribution, only to the values of $`v_{phot}`$ and $`v_{max}`$. It is interesting that the observed feature can be fit this well with the simple assumption of resonance scattering in a spherically symmetric LFR. Note that no local covering factor has had to be introduced; because line emission and absorption take place in the same LFR, the saturated absorption feature does not go black.

Fig. 2 compares the spectrum of FBQS 1214+2803 with a synthetic spectrum that contains lines of Mg II, Fe II, and Cr II, all with $`v_{max}=2800`$ km s-1. In order to make their absorption components blueshifted enough, the Fe II and Cr II lines have $`v_{min}=1800`$ km s-1. Cr II and Fe II contribute some lines of weak and moderate strength to the right of the Mg II feature, while Fe II lines dominate the spectrum to the left of the Mg II feature. The overall fit is good, although there are some discrepancies. The fact that the synthetic continuum goes too high at the red end of the spectrum is not a serious concern because there is no reason that the true continuum should be that of a blackbody. The strong Fe II blends near 2740, 2620, and 2400 Å are reasonably well matched, although now that the Mg II feature is blended with numerous Fe II lines it does not fit as well as in Fig. 1. The Cr II absorption to the right of the Mg II emission is too strong. A closer look at a crowded part of the spectrum (Fig. 3) shows that most of the details are fit rather well, considering the simplicity of our model and especially that we are using a power–law optical–depth distribution rather than a customized (template) distribution of optical depth with respect to velocity. Why do the Fe II and Cr II features form only above 1800 km s-1 while Mg II forms above 1000 km s-1? The simplest possibility is that the true optical–depth distributions of Mg II, Fe II, and Cr II lines with respect to velocity are of similar shape, but their relative amplitudes are such that the optical depths of the Fe II and Cr II lines are less than unity below 1800 km s-1 while the optical depth of the very strong Mg II resonance feature is well above unity.

An extension of the synthetic spectrum of Fig 2. to longer wavelengths is practically featureless. For anything like solar abundances, the only lines in the rest–frame optical spectrum that necessarily should be expected in this model are the hydrogen lines, although some lines of other ions that we have not used for the UV spectrum, such as the H&K lines of Ca II, might have significant optical depths. An extension of the synthetic spectrum of Fig. 2 to wavelengths shorter than 2300 Å has numerous features of moderate strength, and strong features also are to be expected from ions such as Al III and Al II that are not needed for Fig. 2.

## 4 DISCUSSION

The resonance–scattering model can fit the spectrum of FBQS 1214+2803 rather well with simple assumptions, and if we were to introduce a customized distribution of optical depth with respect to velocity the fit certainly could be improved. Nevertheless, the model is at best an idealization, and it needs more study before we can be sure that it is applicable. Our use of an $`n=2`$ power law for the optical depths is just illustrative because here a power–law has no particular justification; the 8000 K blackbody continuum is just a surrogate for the real continuum from the central source; and our assumption that velocity is proportional to distance from the center may not be correct. The most important feature of this model is that the red side of the emission component comes from the far side of the QSO rather from a central BELR, so it would mean that the LFR is more or less spherically symmetric and continuous and the global covering factor is large. Since emission and absorption components come from the same LFR, the fact that the same lines are observed in emission and absorption would necessarily follow. Local covering factors would not necessarily be required to account for non–black saturation. For lines of more than moderate strength, column densities inferred from the resonance scattering intepretation would be higher than those inferred from the standard model because with the presence of emission in the LFR, larger optical depths would be required to match a given absorption depth in the observed spectrum. Thus the excitation temperature inferred from a detailed line by line study could change.

Taking $`M_B=26.3`$ from Becker et al. (2000) and assuming a standard AGN spectral energy distribution (Mathews & Ferland 1987) we estimate the luminosity of FBQS 1214+2803 to be roughly $`6\times 10^{46}`$ erg s-1. If, for example, the luminosity is ten percent of the Eddington luminosity then the black–hole mass is $`5\times 10^9`$ M, and the escape velocity falls to 1000 km s-1 at a radius near 20 pc. If the inner radius of the LFR is at least this large, then the LFR does not contain a true photosphere, because a blackbody having $`T=8000`$ K and $`L=6\times 10^{46}`$ erg s-1 would have a radius of only $`1.4\times 10^{17}`$ cm, or 0.045 pc. The column density of singly ionized iron required to produce the weak Fe II lines is $`10^{17}`$ cm-2 (dK02), which with a solar iron abundance and all iron being singly ionized corresponds to a bare minimum hydrogen column density of $`10^{21.4}`$ cm-2. On the other hand, if the LFR is optically thick to electron scattering the column density exceeds $`10^{24}`$ cm-2. Then the mass of the LFR could be large, $`6\times 10^7r_{20}^2N_{24}`$ M, where $`r_{20}`$ is the inner radius of the shell in units of 20 pc and $`N_{24}`$ is the column density in units of $`10^{24}`$ cm-2.

The kinetic–energy luminosity of $`10^{45}r_{20}N_{24}`$ erg s-1 is not necessarily large compared to the QSO luminosity but the mass flow rate of $`3000r_{20}N_{24}`$ M y-1 may be large compared to the accretion rate required to provide the QSO luminosity ($`10`$M y-1, if the efficiency of conversion of accretion energy to radiation is ten percent), in which case the LFR is a consequence not of a steady–state wind but an episodic ejection.

Resonance scattering in differentially expanding LFRs having high global covering factors was explored years ago (e.g., Scargle, Caroff, & Noerdlinger 1970; Surdej & Swings 1981; Drew & Giddings 1982, Surdej & Hutsemékers 1987) but it fell out of favor as a model for BALQSOs in general, for various reasons. Weymann et al. (1991) found that HiBALs and non–BALQSOS have similar emission lines, suggestive of a single population of QSOs having a small global covering factor, with HiBALs being seen from a special orientation. Emission–line equivalent widths often are too small to account for the photons scattered out of the deep absorption troughs (barring some photon destruction mechanism, e.g., absorption by dust); from analysis of emission and absorption line profiles Hamann, Korista & Morris (1993) concluded that high global covering fractions were not favored for the HiBALs of the Weymann et al. sample. However, Becker et al. (2000) and Gregg et al. (2002) have argued against the usual scenario that BALQSOs are normal quasars seen edge–on, and in favor of an alternative picture in which BALQSOs are an early stage in the development of new or refueled quasars. (Evolution, not orientation.)

We suggest that the resonance–scattering model should be reconsidered, for the FeLoBAL QSOs. Our preliminary modeling of the spectra of FeLoBALs other than FBQS 1214+2803 indicates that the resonant–scattering model is able to account for the spectra of at least some of them.

Although the model clearly is not applicable to all BALQSOs, it may have some relevance to LoBAL QSOs in general. LoBALs have different emission–line properties from HiBALs, including a small equivalent width of \[O III\] $`\lambda 5007`$ (Boroson & Meyers 1992). The \[O III\] line is produced far enough from the center of the QSO that its emission should be isotropic (Kuraszkiewicz et al. 2000), therefore a small equivalent width may imply a high global covering factor (e.g., Boroson & Green 1992). Large column densities and global covering factors may alleviate the current discrepancy between UV and X-ray column densities. Green et al. (2001) found that LoBALs are weaker X-ray sources than HiBALs, implying higher column densities for LoBALs. Other evidence that has been cited for high column densities includes reddened optical and UV spectra (Sprayberry & Foltz 1992; Boroson & Meyers 1992; Egami et al.1996; Brotherton et al. 2001) and large Balmer decrements (Egami et al. 1996).

As mentioned above, if the mass outflow rates are too high to be maintained in steady–state, the outflows may originate from episodic ejections, perhaps associated with the turning on of QSOs (Hazard et al. 1984). LoBALs may be young quasars in the act of casting off their cocoons of gas and dust (Voit et al. 1993), related to ultraluminous infrared galaxies (Egami 1999). Becker et al. (1997) suggest that FeLoBALs may be the missing link between galaxies and quasars.

It appears that for some QSOs the simple SYNOW code may be useful for making rapid explorations and gaining some insight. However, we have merely characterized the LFR without explaining how it is heated, and we have ignored the implication from the observed spectropolarization of FeLoBALs (Brotherton et al. 1997; Hutsemékers, Lamy, & Remy 1998; Schmidt & Hines 1999; Lamy & Hutsemékers 2000) that not all components can be spherically symmetric. Detailed physically self–consistent calculations with more powerful synthetic–spectrum codes such as PHOENIX must be the basis for ultimate decisions about the viability of the model sketched here. We intend to undertake such calculations for FeLoBALs.

We are grateful to Bob Becker for providing the spectrum of FBQS 1214+2803 and to Jules Halpern and an anonymous referee for constructive comments. This work has been supported by National Science Foundation grants AST–9986965 and AST–9731450 and by NASA grant NAGS–10171.


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# POLARIZATION AND COVALENCY IN ALKALI–TETRALIDE CLUSTERS.

## 1 INTRODUCTION.

In this paper we present results of model calculations on the atomic structure of A4M4 clusters, where A is an alkali: Li, Na, K, Rb, Cs, and M a group 14 atom, also called tetralides: Si, Ge, Sn, Pb. We use a simple Hückel–type approximation for the electronic structure and an ionic model for the interionic Coulomb and polarization interactions.

A study of the atomic structure of this type of clusters is of importance for the understanding of the structural and electronic properties of these clusters, but also for the associated crystalline, amorphous and liquid phase. The corresponding solid equiatomic AM compounds can roughly be divided – based on their crystallographic structure – into three groups (for a review of the structure see ). A group which contains a clear three dimensional network of three–fold coordination on the M sublattice: LiSi and LiGe. Another group which contains charged covalently bonded M4 tetrahedra. Also in this configuration M has a three–fold coordination. And finally the group in which one suspects only weak M–M bonds, LiSn and LiPb. There are other structures possible for the tetralide sublattice: for example in some alkaline–earth ditetralides one finds layer structures. We will not discuss these compounds in the present paper.

The basis for an interpretation of the structure of these compounds is that in these compounds one electron is transferred from the alkali to the tetralide. The local structure of the M sublattice of the first two groups can be rationalized using the Zintl  concept: because one electron is transferred from the alkali to the tetralide, the valence electron configuration of the M- tetralide ion of group 14 is equivalent to that of group 15: the pnictides: P, As, Sb and Bi. This M- ion acts as a pseudo element with chemical bonding characteristics equal to those of the next group. This is indeed what one observes.

We have explained the difference between the compounds with and without tetrahedra as due to the size of the alkali  (to be referred to as paper I). When the alkali ion becomes too small it is not able to separate the tetrahedra and the bonds within and between tetrahedra become the same. In that situation the system may choose another structure for the M sublattice, leading – in our particular case – to the other two different structure types observed for the LiM compounds. The large difference between the structures of LiSi and LiGe on the one hand and the LiSn and LiPb structures on the other hand is probably due to a difference in covalent M–M bonding, which is much larger in the first than in the second case. We have tried to quantify this but only succeeded in a qualitative way .

In I we already noted the importance of polarization in determining the local structure in these type of systems. However polarization is difficult to take into account in the models we used. In order to calculate the contribution of the electronic structure to the total energy, we approximated the atomic structure of the tetralide sublattice by some type of pseudolattice in which angles and next–nearest neighbour distances are not well defined. Therefore we decided to study smaller units, which are a representation of the solid: neutral A4M4 units. Such units were postulated by  to explain neutron diffraction data on liquid alloys of these compounds. Saboungi has observed that these units seem to rotate rather free at high temperatures in the solid phase without going into a liquid phase: the so–called rotor phase . There are many more indications for the presence of such rather stable entities in the liquid, from thermodynamic data , from the amorphous phase , and from an analysis of neutron diffraction experiments. For a recent review of the field see for example .

In recent molecular dynamics simulations of the liquid phase of these systems, using the Car-Parrinello method , one finds all kind of aggregates on the tetralide sublattice, pairs, broken tetrahedra, chains, and mixtures of chains and tetrahedra. In an analysis one finds however a clear indication for preferred three–fold coordination with in many cases a peak around 600 in the three–particle correlation function of the tetralide partial structure factor.

Recently, theoretical studies of the structure and stability of these tetralide clusters have been published  using the local density approximation. These studies done by the Valladolid group are most pertinent to our study, however they neglect the core polarization, which we will show is very important in determining the atomic structure of these systems.

## 2 THEORY.

We use a rather simple model to calculate and minimize the ground state energy with respect to the interatomic distances and to determine the stable atomic structures of these clusters. We use a Hückel type tight-binding model, using Harrison’s new parametrization scheme , with nonorthogonal orbitals to calculate the electronic structure of these clusters. On the alkali as well as the tetralide we only take into account valence $`s`$ and $`p`$ orbitals. The so–called peripheral $`s`$ state correction in this new scheme is taken into account as a perturbation.

To this we add the Born repulsion between two atoms a distance $`R_{12}`$ apart, which we approximate by

$$F(\rho _1+\rho _2)\mathrm{exp}((R_1^0+R_2^0R_{12})/(\rho _1+\rho _2)).$$
(1)
The Born radius $`R_i^0`$ of atom $`i`$ is fitted so that the experimental and calculated interatomic distances agree. The range of the Born repulsion of atom $`i`$ is taken as $`\rho _i=R_i^0/18.6`$. We tried other values, but this did not have a large effect on our results. We set the prefactor $`F=0.5e^2`$, where $`e`$ is the electronic charge.

The van der Waals interaction is approximated by $`C/R^6`$, where we took the van der Waals coefficient $`C=\alpha `$, i.e. equal to the polarization of the ion.

The ionic Coulomb interactions are calculated with the full ionic charges. For ionic solids this is a good approximation for the lattice energy. Whether this approximation also holds for these clusters, which are partially ionic, is questionable. The dipolar energy includes the dipole–electric field, dipole–dipole and dipole self energy. The latter should be taken into account because all dipoles are induced. The (maximum) polarizabilities are taken from Fraga , and are denoted by $`\alpha _F`$. In order to calculate the polarization energy one has to minimize the contributions involving the induced dipole moments. This leads to a finite set of linear equations in the induced dipole moment.

In order to find the minimum energy for the atomic configuration of a cluster, we use a simple simplex scheme. The starting configuration of each system is some random configuration. From the electronic structure calculation we find a nearly complete transfer of one electron from the alkali to the tetralide. For large polarizabilities ($`\alpha >0.7\alpha _F`$) the system often becomes frozen into some state with one very short AM bond, leading to a large induced dipole moment on the M ion. The length of the dipole moment – based on one electron – far exceeds the diameter of the atom or ion. In this case the dipolar energy exceeds all other energies. The largest polarizability we can take for the tetralide without encountering this problem is about 0.75 to 0.8 times the Fraga values. For larger values the cluster always finds a configuration with a very large polarization energy. We also performed calculations using the Fraga values and varying the ionic charges. We found that only ionic charges up to about 0.8 give stable clusters. For larger ionic charges we encounter the same problems as reported above for the case of large polarizabilities.

## 3 RESULTS AND DISCUSSION.

In order to test the reliability of this scheme for our clusters we calculated the binding energy and vibration energy of the neutral M2 and M4, and the charged M$`{}_{}{}^{4}{}_{4}{}^{}`$ clusters. In the case of the neutral clusters we have to consider only the electronic hybridization energy and the Born repulsion. The Born radius is fitted to the interatomic distances observed in their crystalline structure, using the charged M$`{}_{}{}^{4}{}_{4}{}^{}`$ clusters. Using this Born radius we obtain good agreement with experiment for the interatomic distance, binding energy, and vibration frequency of the neutral clusters M2 and M4. These results will be published elsewhere together with a more detailed account of the model . So we are rather confident that the covalent bonding is rather well described within this model, at least for the interatomic distances for these clusters. We have applied this model also to other neutral clusters like MX4, where X is a halide, and to clusters of pnictides. We find good agreement with experiment (interatomic distances, binding energy and vibration frequency) whenever available. Results on these neutral systems will be published elsewhere.

We varied the polarizability from zero to approximately 0.7 times the Fraga values. The results of these calculations are displayed in table 1. We find the following three stable atomic configurations for these clusters using this model approach: The Normal Double Tetrahedron (NDT), which consists of a central M4 tetrahedron with the four A ions capped outside on its four faces. The Face Centered Tetrahedron (FCT), where the four A ions are approximately near the center of the four faces of the M4 tetrahedron. And a configuration consisting of two pairs of M2 clusters, bridged by the four A ions. We found other atomic configurations in which the simplex got stuck, like a M4 square, with two A ions on each side, a double pyramid, with three short and three long bonds of the M4 subcluster, and an A ion in the base plane (three long bonds). The binding energy of the latter configurations is some eV above the ground state configuration.

We find that without polarization all systems have a NDT ground state. Molina et al  find the same atomic configuration for Li4Pb4 and Na4Pb4 clusters. Turning on the polarization however causes a separation of these clusters in three groups: The group where the ground state remains a NDT configuration up to 0.6 times the Fraga polarizability: these are all the K4M4, Rb4M4, and Cs4M4clusters, the group where there is a transition to the FCT state, without – or nearly without – an intermediate state with M2 pairs in the Li4Sn4, Li4Pb4, Na4Sn4 and Na4Pb4 clusters, and the group where there is a clear intermediate state with pairs, before the cations move to approximately the center of the faces of the M4 tetrahedron (Li4Si4, Li4Ge4, Na4Si4, Na4Ge4). In figure 1 we illustrate these structures for the Li4Si4 cluster: for small polarizability the NDT structure has the lowest energy, for intermediate polarizability the structure with two Si2 pairs is most stable, and for large polarizability of Si the FCT structure has lowest energy.

Let us next try to explain these structural transitions. When the polarization is turned on, the cluster can and wants to increase the polarization contribution to the total energy, however this will cost Coulomb as well as hybridization energy. When the alkali ions are outside the M4 tetrahedron, the electric field on the M ion is rather small, as the fields of the alkali and the tetralide nearly cancel. The way to gain polarization energy is to move the alkalis from far outside to more near the faces of the M4 tetrahedra, however this will cause an increase of the interatomic distances of the M4 tetrahedron. When the covalent bonding is large like in the case of Si and Ge, an intermediate state can be created, in which the Si or Ge form pairs, with a relative large covalent bonding energy. Further increase of the polarization causes also a break up of these M2 pairs, and we finally have a FCT configuration, where the covalent bonding between the M ions is weakened, although in the case of Si and Ge it still gives a relative large contribution to the total binding energy.

We note that when we increase the polarization the M–M bond length in general decreases, except in the case Li4Pb4, Li4Sn4, Na4Pb4. This decrease is caused by the fact that the electric field increases with decreasing bondlenght, thereby increasing the polarization energy contribution to the binding energy. The M–M bondlenght for two values ($`\alpha =0`$, and $`.5\alpha _F`$) of the polarizability are given in table 1. The increase of the M–M distance when the polarization is turned on is the precursor for the NDT $``$ FCT transition.

From our model calculations we find rather natural the often observed tetrahedral atomic configuration for Li and less often observed for Na . This configuration is especially stable for counter–ions with a large polarizability, like Pb-. This atomic configuration of the Li4 cluster is – in the systems studied here – not due to direct covalent bonding between the Li ions, but due polarization effects. The Li $`p`$ levels are too high in energy to participate in bonding. The M4 have become essentially noninteracting, this subcluster is in this limit (FCT) not stable on its own account.

Finally, in figure 2 we present results on the calculation of the atomic structure of CsnPb4 clusters for $`n=1`$, 2, 3. For $`n=1`$ we find a capped tetrahedron, for $`n=2`$ a square of Pb, with a Cs on each square face, and for $`n=3`$ we find a three–capped tetrahedron. Such clusters have also been studied by the Valladolid group  for Li–Pb and Na–Pb. Our structures differ appreciably from theirs for $`n=1`$ and for $`n=2`$. However for $`n=3`$ our structure for Cs–Pb is very similar to their structures. In their calculation they did not take into account the core polarization. Furthermore the local density approximation using pseudopotentials is probably less adequate to describe the electronic and therefore the atomic structure of clusters with strong ionic bonding. It would be of interest to study alkali–rich clusters, especially for Si and Ge.

Let us now discuss the observed crystalline structures based on the results of the present calculations. First we note that the electric fields due to the ions in the condensed phase can never attain such large values as one finds in a cluster. However, starting with the NDT configuration without polarization, also the condensed phase can lower its energy by changing the bonding in the M sublattice. Such changes in bonding are more easily accomplished in a liquid or amorphous state than in a crystalline solid. In the latter case periodicity imposes restrictions on the local structure. However a liquid exists only at high temperatures and we  have seen that at these temperature notwithstanding the relative high binding energy of the clusters, entropic effects cause these clusters to dissociate. At very low temperature in the amorphous phase we expect these clusters to exist as rather stable entities, localizing the valence electrons in their covalent bonds . This is actually the interpretation of the lack of the peak in the resistivity for NaxPb1-x as a function of $`x`$ in the liquid state: there are no M$`{}_{}{}^{4}{}_{4}{}^{}`$ tetrahedra to capture the conduction electrons in its bonds. That is, the NDT $``$ FCT transition in NaPb occurs on melting. In the amorphous phase one observes such a peak.

Systems where such a transition away from the NDT configuration is possible with the lowest fraction of the polarizability are the LiM systems. One notices also that LiSi and LiGe have a strong tendency to form pairs, while LiSn has a small tendency and LiPb has a direct transition from the NDT to the FCT configuration. This could explain why in the solid state the LiSi and LiGe form a three-dimensional network, while LiSn and LiPb do not. So, based on polarization, we have a rather clear separation between the LiM systems and the other A4M4 systems and within the LiM systems between LiSi and LiGe on the one side and LiSn and LiPb on the other side.

The hardest bonds are the M4 bonds, while the MA bonds are much weaker. So by applying pressure one will shorten MA bonds, thereby increasing the polarization energy contribution, leading to a break up of the M4 tetrahedron. We expect that one of the easiest systems to transform from the NDT to the FCT–like structure is the NaPb system: the electric fields, causing the polarization break up of the covalent MM bonds, are relatively large, while the covalent interactions in the M4 tetrahedron are relatively weak. So under pressure we expect it to transform from a system with tetrahedra to one without.

## 4 CONCLUSIONS.

Based on our model calculation we conclude that the ionic polarization cannot be neglected in the calculation of the atomic structure of polyions, with partially ionic bonding, i.e. cluster consisting of atoms with a large difference in electronegativity. We also have seen that polarization energy gain can break up even relatively strong covalent bonds like in the case of LiSi and LiGe. Clearly, effects due to polarization are in these cluster opposite to those of covalent bonding: covalent bonding favors a NDT structure, while polarization favors a FCT structure.

## Acknowledgments

We acknowledge a grant from the European Union ( TMR contract: ERBFMBICT–950218), which made the first stages of this research possible, and a grant from CNPq (300928/97–0) during the final stages of this work.

|  |  | Si | Ge | Sn | Pb |
| --- | --- | --- | --- | --- | --- |
|  |  | $`R^0=1.2`$; $`\alpha =7.27`$ | $`R^0=1.31`$; $`\alpha =7.51`$ | $`R^0=1.49`$;$`\alpha =10.8`$ | $`R^0=1.62`$;$`\alpha =12.4`$ |
| Li | $`R^0=1.25`$ | NDT $`\stackrel{0.31}{}`$ pairs $`\stackrel{0.56}{}`$ FCT | NDT $`\stackrel{0.35}{}`$ pairs $`\stackrel{0.48}{}`$ FCT | NDT $`\stackrel{0.31}{}`$ pairs $`\stackrel{0.39}{}`$ FCT | NDT $`\stackrel{0.34}{}`$ FCT |
|  | $`\alpha =0.003`$ | 2.60(0.0);2.53(0.25) | 2.71(0.0);2.66(0.25) | 3.09(0.0);3.13(0.25) | 3.36(0.0);3.49(0.25) |
| Na | $`R^0=1.35`$ | NDT $`\stackrel{0.55}{}`$ pairs $`\stackrel{0.80}{}`$ FCT | NDT $`\stackrel{0.51}{}`$ pairs $`\stackrel{0.70}{}`$ FCT | NDT $`\stackrel{0.44}{}`$ pairs $`\stackrel{0.46}{}`$ FCT | NDT $`\stackrel{0.37}{}`$ FCT |
|  | $`\alpha =0.155`$ | 2.65(0.0);2.49(0.25) | 2.80(0.0);2.66(0.25) | 3.15(0.0)3.48(0.25) | 3.43(0.0);3.45(0.25) |
| K | $`R^0=1.59`$ | NDT $`\stackrel{>0.75}{}`$ pairs/FCT | NDT $`\stackrel{>0.75\mathrm{?}}{}`$ pairs/FCT | NDT $`\stackrel{0.72}{}`$ pairs/FCT | NDT $`\stackrel{0.60}{}`$ pair$`\stackrel{0.63}{}`$ FCT |
|  | $`\alpha =0.947`$ | 2.87(0.0);2.42(0.5) | 3.00(0.0)2.57(0.5) | 3.34(0.0);2.98(0.5) | 3.61(0.0);3.33(0.5) |
| Rb | $`R^0=1.71`$ | NDT $`\stackrel{>0.75}{}`$ pairs/FCT | NDT $`\stackrel{>0.75}{}`$ pairs/FCT | NDT $`\stackrel{>0.75}{}`$ pairs/FCT | NDT $`\stackrel{0.74}{}`$ pairs |
|  | $`\alpha =1.65`$ | 3.03(0.0);2.42(0.5) | 3.15(0.0);2.57(0.5) | 3.48(0.0);2.9(0.53) | 3.73(0.0);3.31(0.5) |
| Cs | $`R^0=1.82`$ | NDT $`\stackrel{>0.75}{}`$ pairs | NDT $`\stackrel{>0.75}{}`$ pairs | NDT $`\stackrel{>0.75}{}`$ pairs | NDT $`\stackrel{0.81}{}`$ FCT |
|  | $`\alpha =3.08`$ | 3.19(0.0);2.41(0.5) | 3.40(0.0);2.57(0.5) | 3.63(0.0);2.97(0.5) | 3.87(0.0);3.30(0.5) |

## Figure Captions


text:
# Coupling of giant resonances to soft E1 and E2 modes in 8B

## Acknowledgements

I would like to thank Sam Austin for suggesting this problem and to Alex Brown for providing the $`{}_{}{}^{8}\mathrm{B}`$ density distribution parameters. This research was supported in part by the U.S. National Science Foundation under Grants No. PHY-007091 and PHY-00-70818.


text:
# One-loop matching coefficients for improved staggered bilinears

## I Introduction

Improved staggered fermions are an attractive choice for numerical simulations of unquenched QCD . They maintain the positive features of unimproved staggered fermions—smaller CPU requirements than other fermion discretizations, a remnant chiral symmetry, and $`O(a^2)`$ discretization errors—while potentially avoiding its drawbacks—large flavor symmetry breaking and large perturbative matching factors. We have begun a program of calculations of electroweak matrix elements using these fermions, and thus need to decide between the different improvement schemes that have been suggested in the recent literature. Since we intend at first to use one-loop perturbation theory to match lattice and continuum operators, it is important that the matching factors for relevant operators are close to unity. In this paper we calculate these matching factors for the bilinear operators which form the building blocks of the four-fermion operators we intend to use in our matrix element calculations. We expect our results to be a good guide to the size of corrections for the four-fermion operators themselves—typically the one-loop contributions get roughly doubled. In any case, finding small one-loop corrections for bilinears is a prerequisite for proceeding to four-fermion operators.

We stress that we are using the term “improvement” loosely in this work. Although the improved actions and operators that we use are motivated by the Symanzik program, we are not following this program systematically. This would involve improving the gauge and fermion actions, and the operators, so as to remove $`O(a^2)`$ errors either order by order in perturbation theory or non-perturbatively. Such a program is much more difficult for staggered fermions than for Wilson-like fermions, particularly with the operators we use which are spread out over a $`2^4`$ hypercube.***For recent work on further improving staggered fermions see Refs. . Our aim is to change the fermion action and operators such that the $`O(a^2)`$ corrections are reduced from the large size typical of unimproved staggered fermions to the size seen with Wilson, Domain wall or overlap fermions. We do not improve the gauge action.

The plan of this paper is as follows. In the next section we describe the alternatives we have considered for improved operators and actions. Section III collects the new features of the Feynman rules that are introduced by improvement. In sec. IV we present analytic results for the one-loop matching constants. We then, in sec. V, describe how to do a second level of mean-field improvement of the bilinear operators. We close in sec. VI with the numerical results and a discussion of their implications. We collect some definitions in an Appendix, along with the results that allow us to push the analytic calculation one step further than in previous work.

We lean heavily on the notation and methodology of Ref. , and for brevity we refer to that paper as PS in the following.

## II Improved actions and operators

Lepage  and Lagae and Sinclair  have argued that flavor symmetry breaking can be substantially reduced by suppressing the coupling of high momentum gluons which connect “physical” quarks residing at different corners of the Brillouin zone. Such suppression is also expected to reduce the size of one-loop contributions to perturbative matching factors, since, as noted by Golterman , their size is largely due to tadpole-type diagrams which involve these flavor-changing vertices.

The flavor-changing coupling can be suppressed by replacing the standard “thin” link with some form of “smeared” link in the quark covariant derivative. Various options have been tried, and we consider here two choices which have been successful at reducing flavor symmetry breaking in pion masses, are relatively local, and have been extensively studied: the “Fat-7” link introduced by Orginos and Toussaint  and studied numerically by the MILC collaboration , and the HYP link introduced by Hasenfratz and Knechtli . We refer to the original papers for the details of the constructions and do not repeat them here. Both are “fattened” by averaging over paths containing links in some or all of the transverse directions (and which in the Fat-7 case are up to 7 links long), and in this way they reduce the coupling to gluons with transverse momenta of $`O(1/a)`$. In some sense the Fat-7 link is the simplest choice which accomplishes this, while the HYP link involves an average over more paths. On the other hand, the HYP link involves three levels of APE-like smearing with projection back into SU(3). Simulations show that such smearing is very effective at reducing flavor-symmetry breaking. Indeed, using the HYP links leads to a greater reduction in flavor symmetry breaking than the Fat-7 links.

The introduction of smeared links can be viewed as one part of the Symanzik improvement program applied at tree-level to staggered fermions. Complete removal of $`O(a^2)`$ terms from fermion vertices requires two other improvements . First, the smearing of the links introduces an $`O(a^2)`$ correction to the flavor-conserving quark-gluon coupling. This can be removed by a adding to the smearing a 5-link “double staple”—we refer to this as the “Lepage term”. Second, the $`O(a^2)`$ corrections to the fermion propagator need to be removed, and this can be done by adding a next-to-nearest-neighbor derivative, the “Naik term” .

An observation of practical relevance is that the Naik term is the only part of the improvement of the fermion vertex that cannot be accomplished simply by changing the links in the unimproved staggered action. In other words, if one does not include the Naik term, and if one is interested in calculating propagators on configurations that have been already been generated (whether quenched or unquenched) then the practical implementation of smeared links is simple: one calculates the smeared links, and then uses an unimproved staggered inverter.

Complete tree-level $`O(a^2)`$ improvement of physical quantities requires, in addition to the improvement of fermion vertex outlined above, the use of a tree-level (or more highly) improved gauge action. The previous discussion implies, however, that $`O(a^2)`$ errors from the gauge action are not responsible for the large flavor-symmetry breaking or the large “tadpole” contributions to matching factors.

With these general comments in mind, we can now explain our choices of action and operators. We use the single-plaquette Wilson gauge action, since this is the action we are using in our present simulations.For this reason, we cannot compare our results with those of Ref. , since these authors use an improved gauge action. For the fermion action, we keep the original staggered form (without the Naik term), but use various types of smeared links. The only exception is case (5) below, in which we keep the Naik term. Finally, for the bilinears we use the standard hypercube form (the definition of which is given in the Appendix), rendered gauge invariant by including the average of the product of links along the shortest paths between the quark and anti-quark field.We do not consider here so-called “Landau gauge” operators—those rendered gauge invariant by transforming to Landau gauge and then leaving out the links. These are not useful for matrix elements involving “eye” diagrams, because they allow mixing with lower-dimension gauge non-invariant operators . They are also subject to uncertainties due to the presence of Gribov copies. The only improvement of the operators that we consider is the use of smeared links. Intuitively, the reduction in fluctuations in these links will reduce the flavor symmetry breaking between bilinears . In all cases we use the same type of smeared links in the operators as in the action, so that the hypercube vector current is conserved \[except in case (5)\].

The specific choices of links we consider are:

1. The original gauge links, tadpole improved (following the prescription of Ref.  as implemented in PS). We use the fourth root of the average plaquette to determine the “average link” $`u_0`$. This yields (tadpole-improved) unimproved staggered fermions and unimproved operators, and allows us to check our results against those in PS.
2. Fat-7 smeared links, built out of tadpole improved links (as in the numerical implementation of Ref. ). We stress again that we use these smeared links both in the action and in the bilinear operators.
3. Fully $`O(a^2)`$ improved smeared links, i.e. Fat-7 links with the Lepage “double-staple” term added, again both in the action and the operators.
4. Links smeared according the HYP prescription of Hasenfratz and Knechtli , again both in the action and the operators. Three parameters, $`\alpha _{13}`$, need to be specified to completely define HYP smearing, and we focus on two choices, as described below. We also consider a variant in which we tadpole improve the smeared links themselves (section V).

In addition, we consider a final choice of action and operators:

1. Following the “Asqtad” action introduced by Lepage  and used extensively by the MILC collaboration , we add the Naik term to the action of choice 3, while taking the same operators as in choice 3. In the Naik term alone, we use the original unsmeared gauge links (tadpole improved).

This differs from the “Asqtad” action, however, because we use the unimproved Wilson gauge action, whereas “Asqtad” includes an improved gauge action. We thus refer to our choice as the “Asqtad-like” action. Our expectation is that the choice of gauge action has relatively little impact on the size of matching factors, and particularly on the variation of these factors between bilinears having the same spin and different flavor.

## III Feynman rules

The Feynman rules for unimproved staggered fermions are standard. In the notation we use here, they can be found in PS, and we do not repeat them. We discuss only the changes introduced by smearing the links and including the Naik term.

We consider first the effect of smearing the links. For all except tadpole diagrams (i.e. those in which two gluons emerge from a single, possibly smeared, link), the only effect is to change the coupling to the underlying gluon field. With the unimproved action, a link in the $`\mu `$-th direction couples only to a gluon $`A_\nu (k)`$ with $`\nu =\mu `$. The smeared links, however, couple to $`A_\nu (k)`$ for all $`\nu `$, and the extra factor this introduces can be conveniently written as

$$\delta _{\nu ,\mu }D_\mu (k)+(1\delta _{\nu ,\mu })G_{\nu ,\mu }(k).$$
(1)
The diagonal and off-diagonal couplings can be decomposed, respectively, as

$$D_\mu (k)=1d_1\underset{\nu \mu }{}\overline{s}_\nu ^2+d_2\underset{\genfrac{}{}{0pt}{}{\nu <\rho }{\nu ,\rho \mu }}{}\overline{s}_\nu ^2\overline{s}_\rho ^2d_3\overline{s}_\nu ^2\overline{s}_\rho ^2\overline{s}_\sigma ^2d_4\underset{\nu \mu }{}\overline{s}_\nu ^4,$$
(2)
with $`\overline{s}_\nu =\mathrm{sin}(k_\nu /2)`$, etc., and

$`G_{\nu ,\mu }(k)`$ $`=`$ $`\overline{s}_\mu \overline{s}_\nu \stackrel{~}{G}_{\nu ,\mu }(k)`$ (3)
$`\stackrel{~}{G}_{\nu ,\mu }(k)`$ $`=`$ $`d_1d_2{\displaystyle \frac{(\overline{s}_\rho ^2+\overline{s}_\sigma ^2)}{2}}+d_3{\displaystyle \frac{\overline{s}_\rho ^2\overline{s}_\sigma ^2}{3}}+d_4\overline{s}_\nu ^2,`$ (4)
where all indices ($`\mu ,\nu ,\rho ,\sigma `$) are different.

The coefficients $`d_{14}`$ distinguish the different choices of links:

1. Unimproved (choice 1 above):

$$d_1=0,d_2=0,d_3=0,d_4=0.$$
(5)
2. Fat-7 links (choice 2 above):

$$d_1=1,d_2=1,d_3=1,d_4=0.$$
(6)
3. $`O(a^2)`$ improved links (choices 3 and 5 above):

$$d_1=0,d_2=1,d_3=1,d_4=1.$$
(7)
4. HYP smeared links (choice 4 above):

$$d_1=(2/3)\alpha _1(1+\alpha _2(1+\alpha _3)),d_2=(4/3)\alpha _1\alpha _2(1+2\alpha _3),d_3=8\alpha _1\alpha _2\alpha _3,d_4=0.$$
(8)
We consider two choices for the $`\alpha _i`$. The first was determined in Ref.  using a non-perturbative optimization procedure: $`\alpha _1=0.75`$, $`\alpha _2=0.6`$ $`\alpha _3=0.3`$. This gives

$$d_1=0.89,d_2=0.96,d_3=1.08,d_4=0.$$
(9)
The second is chosen so to remove $`O(a^2)`$ flavor-symmetry breaking couplings at tree level. This choice, $`\alpha _1=7/8`$, $`\alpha _2=4/7`$ and $`\alpha _3=1/4`$, gives

$$d_1=1,d_2=1,d_3=1,d_4=0,$$
(10)
i.e. the same as for Fat-7 links.

These results agree with those of Refs. , but are written here in a somewhat different notation. The fact that all four choices can be collected in this form simplifies the resulting one-loop calculations. It is particularly noteworthy that the Fat-7 and HYP vertices can be made identical, showing that these two choices cannot be distinguished by their flavor breaking effects in perturbation theory . The one-loop matching factors for these two choices are not, however, identical, because the tadpole contributions differ.

For tadpole diagrams, which involve two-gluon vertices, the differences between the actions are more complicated, and will be given explicitly below.

The inclusion of the Naik term alters the Feynman rules in several ways. In the fermion propagator, all factors of $`s_\mu =\mathrm{sin}p_\mu `$ are replaced:

$$s_\mu s_\mu ^N=s_\mu (1+d_Ns_\mu ^2/6).$$
(11)
Here we have introduced a fifth coefficient $`d_N`$ which distinguishes the different choices of action: $`d_N=0`$ unless the Naik term is included, in which case $`d_N=1`$. This device allows us to write most of our results in a way which holds for all choices of action and operators.

The one-gluon vertex is also changed by the Naik term, but this can only be represented in a simple way if one of the quarks in the vertex has vanishing physical momentum \[$`k_\mu =(0,\pi /a)`$\]. In this case, the diagonal part of the vertex changes as follows:

$$D_\mu D_\mu ^N=D_\mu +d_Ns_\mu ^2/6.$$
(12)
This substitution works for all except the self-energy diagram, which we consider explicitly below.

## IV Analytic results for matching constants

The one-loop matching relations take the general form,

$$𝒪_i^{\mathrm{cont}}=𝒪_i^{\mathrm{lat}}+C_F\frac{g^2}{16\pi ^2}\underset{j}{}(\delta _{ij}2d_i\mathrm{ln}(\mu a)+c_{ij})𝒪_j^{\mathrm{lat}}$$
(13)
where $`C_F=4/3`$ is the color Casimir factor, $`\mu `$ is the renormalization scale of the continuum operators, and $`i`$ and $`j`$ run over all the different possible bilinears in a four-flavor theory. The explicit forms of the operators are given in the Appendix. The constants $`d_i`$ are proportional to the one-loop anomalous dimensions of the bilinears, $`\gamma _i^{(0)}=2C_Fd_i`$. They depend only on the spin of the bilinear, and are $`d_i=(3,0,1)`$ for spins $`(S/P,V/A,T)`$. The finite part of the coefficient can be written

$$c_{ij}=\delta _{ij}\left[d_i(\gamma _EF_{0000})+t_S\right]c_{ij}^1,$$
(14)
with $`t_S`$ depending on the continuum renormalization scheme. For the NDR scheme $`t_S=(0.5,0,1.5)`$ for spins $`(S/P,V/A,T)`$. The conversion to other schemes is given in PS. The constants are $`\gamma _E=0.577216`$ and $`F_{0000}=4.36923`$. Finally, the “lattice” part of the coefficient can be broken up as follows:

$$c_{ij}^1=X_{ij}+\delta _{ij}\left(Y_i+T_i+Z\right).$$
(15)
Here $`X`$, $`Y`$, $`T`$ and $`Z`$ refer to contributions from the different types of diagrams using the notation of PS, as illustrated in Fig. 1. This equation incorporates the fact, derived below, that only the $`X`$ diagrams lead to mixing among bilinears.

All our calculations are done in Feynman gauge. We have checked our results by doing two independent calculations using different methods—the first following PS and the second using the methods presented in Refs. .

### A $`X`$ diagrams

The calculation follows the same steps as in PS, except for two changes.

* We have been able to carry out the calculation analytically apart from one final integral, using the results (A8,A9) given in the Appendix.
* The improved vertex eq. (1) allows propagation from a smeared link in the $`\mu `$-th direction to another in any direction, even in Feynman gauge. It is useful to distinguish between the case where the second link is also in the $`\mu `$-th direction, for which the gluon propagator is multiplied by

$$P_\mu ^{NN}(k)=D_\mu ^N(k)^2+\underset{\nu \mu }{}G_{\nu ,\mu }(k)^2,$$
(16)
and the case where the second link is in a different direction $`\rho \mu `$, for which the multiplying factor is

$$D_\mu ^NG_{\mu ,\rho }+D_\rho ^NG_{\rho ,\mu }+\underset{\nu (\mu ,\rho )}{}G_{\nu ,\mu }G_{\nu ,\rho }4\overline{s}_\mu \overline{s}_\rho O_{\mu \rho }^{NN}(k).$$
(17)
The superscripts emphasize the fact that there is a possible Naik term at both ends of the propagator.

Using these results, we find the following expression for the diagonal part of the contributions from the $`X`$ diagrams:

$`X_{ii}`$ $`=`$ $`{\displaystyle \underset{\mu ,\rho }{}}{\displaystyle _k}\left[\overline{c}_\mu ^2P_\mu ^{NN}(s_\rho ^N)^2BF^2V_i(k){\displaystyle \frac{B^2}{4}}\right](1)^{\stackrel{~}{S}_\mu +\stackrel{~}{S}_\rho }`$ (19)
$`+2{\displaystyle \underset{\mu <\nu }{}}{\displaystyle _k}s_\mu s_\mu ^Ns_\nu s_\nu ^NO_{\mu \nu }^{NN}BF^2V_i(k)\left[1(1)^{\stackrel{~}{S}_\mu +\stackrel{~}{S}_\nu }\right].`$
Here $`_k16\pi ^2_\mu _\pi ^\pi \frac{dk_\mu }{2\pi }`$, $`\overline{c}_\mu =\mathrm{cos}(k_\mu /2)`$ and $`s_\mu =\mathrm{sin}(k_\mu )`$. The functions arising from boson and fermion propagators are, respectively,

$$B(k)=\frac{1}{4_\mu \overline{s}_\mu ^2},F(k)=\frac{1}{_\mu (s_\mu ^N)^2}.$$
(20)
For the sake of brevity we do not show the argument $`k`$ of these functions or of $`P_\mu ^{NN}`$ and $`O_{\mu \nu }^{NN}`$ in eq. (19) and in the following. The index $`i`$ in eq. (19) labels the spin and flavor of the operator, and the $`B^2/4`$ term on the first line is the conventional integral used to cancel divergences. The function $`V_i(k)`$ is defined in eq. (A8); we stress again that the use of this equation leads to a simpler form than that given in PS.

Only the $`X`$ diagrams lead to mixing, i.e. non-zero values for $`X_{ij}`$, $`ij`$. We find that we can also give explicit expressions for the mixing terms using eq. (A9). As for unimproved staggered fermions, the mixing that occurs at one-loop turns out to be only a subset of that allowed by the hypercubic symmetry group. The non-zero mixing coefficients are (using the definitions in PS—see table II)

$`c_{VVM}`$ $`=`$ $`{\displaystyle _k}4BF^2s_1s_1^Ns_2s_2^N(P_3^{NN}\overline{c}_3^2O_{12}^{NN}s_3^2),`$ (21)
$`c_{VAM}`$ $`=`$ $`{\displaystyle _k}4BF^2s_1s_1^Ns_2s_2^N(P_3^{NN}\overline{c}_3^2c_3c_4+O_{12}^{NN}s_3^2[2c_2c_3]c_4),`$ (22)
$`c_{VTM}`$ $`=`$ $`{\displaystyle _k}2BF^2s_1s_1^Ns_2s_2^N(P_3^{NN}\overline{c}_3^2[c_3+c_4]+O_{12}^{NN}s_3^2[2c_2c_3+c_4]),`$ (23)
$`c_{TAM}`$ $`=`$ $`{\displaystyle _k}2BF^2s_1s_1^Ns_2s_2^N(P_3^{NN}\overline{c}_3^2[c_4c_3]+O_{12}^{NN}s_3^2[2c_2c_3c_4]),`$ (24)
where $`c_\mu =\mathrm{cos}(k_\mu )`$.

### B $`Y`$ diagrams

$`Y`$ diagrams involve the gluon connecting an external quark or antiquark line to the operator. As explained in PS, with the unimproved staggered action and unsmeared links, $`Y`$ diagrams do not lead to mixing between different bilinears, and the result depends only on the “distance”, $`\mathrm{\Delta }=_\mu (SF)_\mu ^2`$, of the bilinear. It is straightforward, though tedious, to check that these arguments generalize to the improved actions considered here. The result is

$$Y_\mathrm{\Delta }=Y_{\mathrm{\Delta }1}+I_\mathrm{\Delta }(\mathrm{\Delta }>0),$$
(25)
with $`Y_{\mathrm{\Delta }=0}=0`$, and

$`I_\mathrm{\Delta }`$ $`=`$ $`{\displaystyle _k}BFs_1s_1^NP_1^NV_Y(\mathrm{\Delta })+{\displaystyle _k}12BF\overline{s}_1^2s_2s_2^NO_{21}^NV_Y(\mathrm{\Delta })`$ (26)
$`V_Y(1)`$ $`=`$ $`1,V_Y(2)={\displaystyle \frac{c_2+c_3+c_4}{3}},V_Y(3)={\displaystyle \frac{c_2c_3+c_2c_4+c_3c_4}{3}},V_Y(4)=c_2c_3c_4.`$ (27)
The new functions are defined by

$$P_\mu ^N(k)D_\mu ^N(k)D_\mu (k)+\underset{\nu \mu }{}G_{\nu ,\mu }(k)^2,$$
(28)
and

$$4\overline{s}_\mu \overline{s}_\rho O_{\mu \rho }^N(k)D_\mu ^NG_{\mu ,\rho }+D_\rho G_{\rho ,\mu }+\underset{\nu (\mu ,\rho )}{}G_{\nu ,\mu }G_{\nu ,\rho }.$$
(29)
The single superscript “$`N`$” reflects the fact that the Naik term appears only at the quark-gluon vertex and not in the operator. Note that, unlike $`O_{\mu \rho }^{NN}`$, $`O_{\mu \rho }^N`$ is not symmetrical.

### C Tadpole diagrams

Here we include tadpole diagrams both on the external quark and antiquark propagators (i.e. self-energy contributions), and those coming from the bilinear. In the latter case we include all diagrams in which the two gluons both come from the bilinear, irrespective of whether they emanate from the same smeared link. Thus, for the example of a distance-2 bilinear, which involves an average of a sum of products of two links, the gluon can couple between the links (as well as going from each link back to itself).

It is convenient to divide the contribution into two parts,

$$T_i=T_i^a+T_i^b,$$
(30)
with the former coming from gluon loops beginning and ending on the same smeared link, and the latter involving gluons propagating between smeared links. In both cases the result depends only on the distance $`\mathrm{\Delta }`$ of the bilinear.

No simple general formula covers all choices of links and action, so we quote the results in turn.

1. For unimproved staggered fermions, the result is (PS)

$$T_\mathrm{\Delta }^a=(\mathrm{\Delta }1)\left(\pi ^2_kB/2\right),$$
(31)
where the factor of $`\pi ^2`$ comes from tadpole improvement using the fourth-root of the plaquette. If one uses the trace of the Landau gauge link, then $`\pi ^2`$ is replaced by $`_k3B/8`$.
2. For the Fat-7 links (without the Naik term), the result is the same as for unimproved staggered fermions, eq. (31), due to cancellations.
3. For $`O(a^2)`$ improved links (but without the Naik term), we find

$$T_\mathrm{\Delta }^a=(\mathrm{\Delta }1)\left[\left(\pi ^2_kB/2\right)+\frac{3}{2}_kBc_1\overline{s}_2^2\right].$$
(32)
4. For HYP links, we find

$$T_\mathrm{\Delta }^a=(\mathrm{\Delta }1)_k(B/2)P_1,$$
(33)
where $`P_\mu `$ contains no Naik vertices:

$$P_\mu (k)=D_\mu (k)^2+\underset{\nu \mu }{}G_{\nu ,\mu }(k)^2.$$
(34)
We emphasize that, at this stage, there is no tadpole improvement factor for the HYP links (although a related mean-field improvement will be introduced in sec. V). It is also noteworthy that this result would apply for both the Fat-7 and $`O(a^2)`$ improved links were one to also include projection back into SU(3) in those cases .
5. Finally, for the Asqtad-like action we find

$$T_\mathrm{\Delta }^a=(\mathrm{\Delta }1)\left[\left(\pi ^2_kB/2\right)+\frac{3}{2}_kBc_1\overline{s}_2^2\right]+\frac{1}{4}\left[\pi ^2_kBc_1(1+c_1)\right],$$
(35)
in which the second contribution is due to the Naik term.

Now we turn to the “off-diagonal” tadpoles. These only arise from the bilinears, and not from the self-energy contributions, and are only present for operators with $`\mathrm{\Delta }2`$. Since they are off-diagonal they are not affected by $`SU(3)`$ projection, and so take a common form for all actions and operators:

$`T_\mathrm{\Delta }^b`$ $`=`$ $`4{\displaystyle _k}B\overline{s}_1^2\overline{s}_2^2O_{12}V_T(\mathrm{\Delta })`$ (36)
$`V_T(2)`$ $`=`$ $`1,V_T(3)=2+c_3,V_T(3)=3+2c_3+c_3c_4.`$ (37)
Here $`O_{12}`$ does not contain Naik contributions, even for the Asqtad-like action:

$$4\overline{s}_\mu \overline{s}_\rho O_{\mu \rho }(k)D_\mu G_{\mu ,\rho }+D_\rho G_{\rho ,\mu }+\underset{\nu (\mu ,\rho )}{}G_{\nu ,\mu }G_{\nu ,\rho }.$$
(38)
### D Self-energy diagrams

If the Naik term is not included in the action, the flavor-singlet vector current is conserved, and it follows from the corresponding Ward Identity that its matching factor vanishes. Thus it must be that, in cases 1-4,

$$Z=X_{ii}Y_1,i=(\gamma _\mu 1).$$
(39)
Here we have used the result that $`T_1=0`$ for cases 1-4. We have checked eq. (39) analytically and numerically.

We cannot use this relation for the Asqtad-like action, since the hypercube vector operator is not the conserved current (as it does not contain a Naik-like contribution). A direct calculation is needed, and we find:

$`Z`$ $`=`$ $`{\displaystyle _k}B^2+{\displaystyle _k}BFI_Z,`$ (40)
$`I_Z`$ $`=`$ $`c_1(1+d_Ns_1^2/2)(12(s_1^N)^2F)\left(\overline{c}_1^2P_1^{NN}3\overline{c}_2^2P_2^{NN}\right)`$ (44)
$`s_1s_1^N\left(P_1+d_N(2s_1^2/3\overline{c}_1^2)D_1d_Ns_1^2\overline{c}_1^2c_1/6\right)`$
$`12s_1s_1^Nc_1(1+d_Ns_1^2/2)s_2s_2^NFO_{12}^{NN}`$
$`3\overline{s}_1^2s_2s_2^N\left(4O_{12}d_Nc_1\overline{c}_1^2\stackrel{~}{G}_{1,2}+d_Ns_2^2\stackrel{~}{G}_{2,1}/6\right).`$
The first term in $`Z`$ is the standard integral used to subtract the divergent piece. We have inserted $`d_N`$ in appropriate places so that this result is valid for all the actions we consider.

## V Further mean-field improvement of operators

It is possible to apply another level of tadpole, or, more accurately, mean-field, improvement to the operators and actions which involve smeared links. Actually, for the HYP smeared links, this is the first level of tadpole improvement. The fluctuations in the smeared links are reduced compared to those of the original links but are still present. The residual fluctuations can be estimated and partially removed by defining a smeared mean-link by analogy with the definition of the original mean-link :

$$(u_0^{SM})^4=\mathrm{Smeared}\mathrm{Plaquette}.$$
(45)
Here the “smeared-plaquette” means the plaquette built out of smeared links. The operators are then mean-field improved by multiplying them by

$$(u_0^{SM})^{1\mathrm{\Delta }},$$
(46)
where $`\mathrm{\Delta }`$ is the number of links in the bilinear. The argument leading to this factor is identical to that used in PS when tadpole improving staggered operators, and we do not repeat it here. This procedure should be simple to implement in practice.

We have calculated the effect of such a mean-field improvement for Fat-7, $`O(a^2)`$ improved, and HYP links. We have not applied it to the case of the Asqtad-like action, because it is not entirely clear to us how to incorporate the Naik term. We find that one must add to the tadpole contribution the following:

$$T_\mathrm{\Delta }^c=(\mathrm{\Delta }1)\left[T_{\mathrm{\Delta }=2}^aT_{\mathrm{\Delta }=2}^b_kBP_1c_2/2\right],$$
(47)
where $`T_\mathrm{\Delta }^{a,b}`$ and $`P_1`$ are given in the previous section. The quantity in square parentheses evaluates to $`0.9125`$ for Fat-7 links, $`4.0634`$ for $`O(a^2)`$ improved links, $`0.5782`$ for HYP links with $`\alpha _{13}=0.75,0.6,0.3`$, and to $`1.0538`$ for HYP links with the “Fat-7 choice” $`\alpha _{13}=7/8,4/7,1/4`$. These values are substantially smaller than the analogous factor in the tadpole improvement of the unsmeared links, namely $`\pi ^2`$. They are, nevertheless, significant, as we see in the next section.

It is noteworthy that the Fat-7 and $`O(a^2)`$ improved smeared links receive a mean-field correction of opposite sign to that of both the HYP links. This indicates that the fluctuations in the former case have been “overcompensated” by smearing, and suggests that this higher level of mean-field improvement is likely to be more significant for the HYP smeared links.

Finally, we note that after this higher level of mean-field improvement, the results for Fat-7 and HYP links with $`\alpha _{13}=7/8,4/7,1/4`$ are identical. The equality of the tadpole contributions can be seen by combining eqs. (31), (33) and (47); that of other contributions follows from the fact that the single-gluon vertex is the same in both cases.

## VI Numerical results and discussion

We present numerical results for the matching coefficients in Tables IIII. As explained in Ref. , the corrections are unchanged if the operators are multiplied by $`(\gamma _5\xi _5)`$, due to the conserved axial symmetry. Thus we show results for only half the operators. Recall that we have chosen the NDR scheme ($`\overline{MS}`$ with an anticommuting $`\gamma _5`$) and set $`\mu =1/a`$. We expect this to be a reasonable choice for the matching scale, but, in any case, the dependence of the $`c_{ij}`$ on $`\mu `$ is weak, as can be seen from eq. (13).§§§Approximate methods of calculating the optimal matching scale, $`q^{}`$, do not obviously generalize to the case of operators with non-vanishing anomalous dimensions. We return to this issue elsewhere .

The most striking result from the tables is the significant reduction in the size of one-loop corrections for all of the choices of smeared links. This is true also for the off-diagonal matching constants, although here the corrections were small to start with. We also see that the mean-field improvement of Section V leads to a significant further reduction in the corrections for HYP smearing, although the corrections increase somewhat for Fat-7 and $`O(a^2)`$ improved smearing.

To compare the different alternatives for improvement we quote, in Table IV, the range of variation of the diagonal coefficients $`c_{ii}`$, both for a given spin (varying the flavor), and for all spins and flavors. The range for a given spin is independent of the renormalization scale $`\mu `$ (since $`d_i`$ is the same for all flavors), and thus is a good measure of the size of lattice contributions to matching factors. The range for all spins and flavors does depend on $`\mu `$, but only rather weakly. The table shows that, of the alternatives we have compared, Fat-7 links, with or without mean-field improvement, and mean-field improved HYP or Fat-7 links lead to the smallest range of corrections. A similar conclusion holds if we consider the maximum magnitude of the corrections rather than the spread.

What values of $`c_{ii}`$ give rise to “small enough” corrections in present simulations? Taking $`1/a=2`$GeV as a typical lattice spacing, and using $`\alpha _{\overline{MS}}(2\mathrm{G}\mathrm{e}\mathrm{V})0.19`$, we find $`C_F\alpha _{\overline{MS}}/(4\pi )0.02`$. Thus a matching coefficient $`c=5`$ corresponds to about a 10% correction at this lattice spacing. This is the size of corrections we are aiming for, and we see that tadpole improved HYP fermions lead to corrections of about this size.

Finally, it is interesting to compare to the size of one-loop corrections for bilinears obtained with other fermion actions. For unimproved Wilson fermions one finds, after tadpole improvement (picking for definiteness the tadpole improvement scheme of Ref. ), $`c_i=0.1,9.7,7.8,2.9,4.3`$ for $`i=S,P,V,A,T`$, using the same renormalization scheme and scale for the continuum operator as in the tables. We have not been able to find the corresponding results for improved Wilson fermions incorporating tadpole improvement, but it is clear from Table 3 of Ref.  that one-loop matching factors are of similar size as for unimproved Wilson fermions. For domain-wall fermions, tadpole-improved results are given in Ref. : $`c_i=11.2,5.3,2.0`$ for $`i=S/P,V/A,T`$ (setting the domain-wall mass $`M=1.7`$). We conclude that the size of corrections with improved staggered fermions is comparable to, or smaller than, that for other fermions. This provides further impetus to pursue calculations with improved staggered fermions.

## Acknowledgments

We thank Chris Dawson, Anna Hasenfratz and Francesco Knechtli for useful conversations. The work of SRS is supported in part by the Department of Energy through grant DE-FG03-96ER40956/A006. The work of WL is supported in part by the BK21 program at Seoul National University and in part by Korea Research Foundation (KRF) through grant KRF-2002-003-C00033.

## A Notation and technical details

We use the hypercube fields and bilinears introduced in Ref. . The lattice is divided into $`2^4`$ hypercubes labeled by a vector $`y`$, with all components even. Points within a hypercube are labeled by a hypercube vector ($`C_\mu `$, $`D_\mu `$ in the following), with all components $`0`$ or $`1`$. The lattice bilinears we use are specified by “spin” and “flavor” hypercube vectors $`S_\mu `$ and $`F_\mu `$ in the following way in terms of the staggered fields $`\chi `$ and $`\overline{\chi }`$:

$$𝒪_{(\gamma _S\xi _F)}(y)=\frac{1}{16}\underset{C,D}{}\overline{\chi }^1(y+C)\overline{(\gamma _S\xi _F)}_{CD}\chi ^2(y+D).$$
(A1)
Here the sums run over all positions in the hypercube, and

$$\overline{(\gamma _S\xi _F)}_{CD}=\frac{1}{4}\text{Tr}\left[\gamma _C^{}\gamma _S\gamma _D\gamma _F^{}\right],$$
(A2)
with

$$\gamma _S=\gamma _1^{S_1}\gamma _2^{S_2}\gamma _3^{S_3}\gamma _4^{S_4}$$
(A3)
composed of hermitian Euclidean gamma matrices. It follows that the $`\overline{\chi }`$ and $`\chi `$ fields are separated by a fixed number of links which is given by the “distance” $`\mathrm{\Delta }=_\mu (S_\mu F_\mu )^2`$. In the continuum limit, this lattice bilinear has the same spin, flavor and normalization as the continuum bilinear

$$𝒪_{(\gamma _S\xi _F)}^{\mathrm{cont}}=\overline{Q}_{\alpha ,a}^1\gamma _S^{\alpha \beta }\xi _F^{ab}Q_{\beta ,b}^2,$$
(A4)
where $`Q_{\beta ,b}^k`$ is a four-flavor quark field, with spinor index $`\beta `$ and flavor index $`b`$, both running from $`1`$ to $`4`$, and the $`\xi _F=\gamma _F^{}`$ form a convenient basis for the flavor matrices.

The superscript on $`\chi ^k`$, $`Q^k`$, etc. indicates an additional flavor index, corresponding to the different continuum flavors ($`u`$, $`d`$, $`s`$, etc.). We consider here only continuum flavor non-singlet operators, so that we do not have to calculate diagrams in which the fermion fields in the bilinear are contracted together.

Because the lattice bilinears are spread over a hypercube, the phase factors due the external quark and antiquark momenta depend upon the hypercube vectors $`C`$ and $`D`$ in eq. (A1). To disentangle these phases Daniel and Sheard introduced the following definition :

$$e^{ikC}=\left(\underset{\mu }{}e^{ik_\mu /2}\right)\underset{M}{}E_M(k)()^{C\stackrel{~}{M}}$$
(A5)
with

$$E_M(k)=\underset{\mu }{}\frac{1}{2}\left(e^{ik_\mu /2}+()^{\stackrel{~}{M}_\mu }e^{ik_\mu /2}\right).$$
(A6)
Here we have introduced the conjugate hypercube vectors

$$\stackrel{~}{M}_\mu =_2\underset{\nu \mu }{}M_\nu .$$
(A7)
Previous results for $`X`$ diagrams in Ref.  and PS were expressed as sums over the additional hypercube vector $`M`$, which were then evaluated numerically. We have been able to perform this sum analytically, which simplifies the final expressions. The two results we need in this paper are:

$$V_i(k)\underset{M}{}E_M(k)E_M(k)()^{M(\stackrel{~}{S}+\stackrel{~}{F})}=\underset{\mu }{}\mathrm{cos}[k_\mu (SF)_\mu ],$$
(A8)
where $`i`$ labels the spin and flavor, and

$$\underset{M}{}E_M(k)E_{M+\mu +\nu }(k)()^{M(\stackrel{~}{S}+\stackrel{~}{F})}=|(SF)_\mu ||(SF)_\nu |s_\mu s_\nu \mathrm{cos}[k_\rho (SF)_\rho ]\mathrm{cos}[k_\sigma (SF)_\sigma ],$$
(A9)
in which all indices are different. These results can be obtained by combining PS eqs. (24) and (27).

The explicit forms for lattice integrals are abbreviated using the following notations:

$$_k16\pi ^2\underset{\mu }{}_\pi ^\pi \frac{dk_\mu }{2\pi },\overline{s}_\mu \mathrm{sin}(k_\mu /2),s_\mu \mathrm{sin}(k_\mu ),\overline{c}_\mu \mathrm{cos}(k_\mu /2),c_\mu \mathrm{cos}(k_\mu ).$$
(A10)


text:
# Alternatives to Hibernation

## 1 The Problem

Systems in which classical nova explosions have been observed are structurally indistinguishable from other cataclysmic variables (CVs). They all consist of a low-mass late-type, normally main-sequence star losing mass via Roche-lobe overflow to a white dwarf. The magnetic field of the white dwarf can cause differences in the detail of how the accretion flow reaches the white dwarf. A strong magnetic field will channel the accretion flow straight onto the white dwarf (a “polar” or AM Her star) whilst a weak field will allow an accretion disc to form, with intermediate cases occurring when the inner disc alone is disrupted by the field (an “intermediate polar” or DQ Her star). However, it should be emphasized that all these sub-classes occur amongst both classical novae and other CVs, again arguing for a close relationship between the two. The obvious conclusion to draw is that all CVs eventually undergo a nova explosion, and that those we classify as old novae, happen to have had an explosion in the recent past.

One of the outstanding problems in understanding CVs is the large range of mass transfer rates they have. If we concentrate on the non-magnetic systems, where the problem is best understood, we find a range of about a factor of 100, even if we restrict ourselves to systems with similar orbital periods. Part of the non-magnetic CV classification system is based on this difference, with the high mass transfer rate systems being classified as UX UMa stars, the intermediate ones as VY Scl and Z Cam stars, and the low mass transfer rate systems as dwarf novae.

## 2 The Solutions

Shara and collaborators Shara (1989) suggested that nova explosions may hold the key to explaining the differences in mass transfer rate. In essence their idea is that the explosion co-incides with a period of high mass transfer rate, and centuries after the explosion the mass transfer decreases, and finally ceases altogether. The detached binary then “hibernates”, until angular momentum loss brings the system back into contact, mass transfer begins again, laying down on the white the material for the next nova explosion.

The attraction of what became known as the “hibernation scenario” was twofold. First, at the date it was proposed, it appeared that the observed mass transfer rates in CVs were much higher than those which the models required for a nova explosion to occur Shara et al. (1986). However, whilst the models of Starrfield, Sparks & Truran still require low mass transfer rates Starrfield et al. (2000), the Prialnik & Kovetz models (e.g. Kovetz and Prialnik, 1997) do undergo explosions for mass transfer rates similar to those observed in CVs. The second attractive feature was that a host of evidence seemed to imply that old novae continued to fade for at least two hundred years after outburst, as though their mass transfer rates were declining and the binary heading towards “hibernation”. The evidence for this decline was questioned by myself and others Naylor et al. (1992), leading us to suggest that the evidence is perfectly consistent with the idea that the nova explosion is unconnected with the mass transfer rate in the binary Mukai and Naylor (1995). Thus if a system was a dwarf nova before the classical nova outburst, it will be so again immediately afterwards, and continue to be so for many nova explosion cycles. For the purposes of contrast, I will refer to this as the “constant mass transfer model” or simply CMT.

That two apparently orthogonal theories can be consistent with the observational evidence is, perhaps, surprising. In this paper I aim to review the current evidence for links between mass transfer rate and the time of nova outburst. I shall begin by discussing the evidence for the systems with long orbital periods, i.e. greater than 0.2 days.

## 3 Are all novae UX UMa stars?

A few years after the nova explosion, virtually all classical novae appear to be high mass transfer rate cataclysmic variables. In the case of the non-magnetic systems, this means they are UX UMa stars. Furthermore, their very similar magnitudes before and after the explosion Robinson (1975), implies that they were also at high mass transfer rates before the explosion. Whilst this may, at first sight, appear to support the idea that there is a mass transfer cycle, at the peak of which the system explodes as a classical nova, in fact it probably simply tells us that low mass transfer rate systems only rarely have nova outbursts. The reason is that it will take them longer to build up the layer of material required for the runaway (e.g. Iben et al., 1992). Further evidence that this is the correct interpretation was provided by the discovery that Nova Her 1960 (V446 Her) is a dwarf nova Honeycutt et al. (1998), and the data of Robinson (1975) imply it was probably a dwarf nova before its nova outburst.

## 4 The post nova decline

In the first hundred years after the nova outburst the system luminosity declines by around 2 magnitudes. This was first shown by correlating the age of each nova with its current brightness Vogt (1990), but later also by following individual systems Duerbeck (1992). Whilst such a decline could be caused by a decline in mass transfer rate, it could also be due to irradiation of the disc and secondary star by the white dwarf, which is hot as a result of the nova explosion, and is cooling. Support for this idea came first from observations of Nova Cyg 1975 (V1500 Cyg) Somers and Naylor (1999). The observations show that the inner face of the secondary star is heated by the white dwarf, and that the degree of heating is declining with time. The data can be modeled to deduce the temperature of the white dwarf, which is found to be falling at the rate expected by theory. This suggests that it is not actually light from the white dwarf itself which is responsible for the post-nova decline, but the decline in flux which is reprocessed by the secondary star and accretion disc. There are calculations of the reprocessing from the disc alone, which suggest this is correct Schreiber and Gänsicke (2001).

If white dwarf cooling is the reason for the post-nova decline, more observations are explained. First, there is evidence that the decline in magnitude ceases after about 100 years, as the white dwarf cooling models predict. Nova Sge 1783 (WY Sge) is now 200 years old, but the binary still has the magnitude expected for high mass transfer rate system Somers et al. (1996, 1997). Secondly, old novae sometimes seem to to undergo low amplitude dwarf nova-like outbursts. It seems these can be explained by the white dwarf irradiation maintaining the inner disc in the viscous state, whilst an outer annulus undergoes dwarf nova outbursts Schreiber et al. (2000). The small region of the disc participating in the outburst explains its low amplitude.

## 5 Conclusions for long period systems

The real problem here is that the predictions of hibernation and CMT have converged. The hibernation model predicts that the decline in mass transfer will drive a decline in luminosity after the nova outburst. Presumably this is already happening in Nova Her 1960, and will happen for Nova Sge 1783, if we wait long enough. A CMT model accepts there is a decline in luminosity caused by the falling irradiation from the white dwarf, but asserts this stops after about a hundred years. In the CMT view, those old novae which show mass transfer rates below the mean are the few low mass transfer rate systems we expect to find. Thus the discovery by Shara and Drissen (1995) that Nova Sco 1860 (T Sco) lies at a brightness level suggesting a long period dwarf nova, is consistent with either model.

## 6 Short period systems

Whatever view one takes of the post-nova decline, until very recently all the evidence supported the idea that mass transfer rate is broadly the same before and after the explosion. Again both theories accept this, as the hibernation models bring the CV up to the high mass transfer state before the explosion, and the CMT model requires it. Such a picture, though, was built up when all old novae with reliably determined orbital periods had periods longer than about 0.2 days. This has now begun to change, and as new systems are being discovered, there are signs that the picture presented above may not apply to short period systems.

Perhaps the most important point to make first is that high mass transfer rate, short orbital period systems simply should not exist. Figure 1 shows the usual way of classifying non-magnetic CVs, in a plot of mass transfer rate against period Osaki (1996). For short periods the only angular momentum loss mechanism available is gravitational radiation, which cannot support (at least in the long term) the high mass transfer rates observed in the old novae CP Pup and V1974 Cyg. Retter and I Retter and Naylor (2000) pointed out that these two systems (which are the best studied ones below the period gap), appear brighter after the nova outburst than they were before it – in contrast to the behaviour of the long period systems. Duerbeck (Duerbeck, 2003) suggests that this effect may be more widespread, including systems with periods above the period gap, but less than 0.2 days.

Retter argues that these results suggest that mass transfer rates below the period gap are driven by the nova explosion. After the nova explosion the mass transfer rate is high, before dropping decades or centuries later. Although this is broadly a “weak hibernation scenario”, one should note a crucial difference – the system is faint immediately before the nova outburst, whilst in the normal hibernation models it is bright. If mass transfer rates do vary in this way, it would explain why there are some systems well above the mass transfer rate allowed by gravitational radiation; they are only there for a short while as a result of the nova event, and will eventually fall back to their original level. I have my own reservations. First, there is no good physical theory of how the cycles would work since simple mass loss cannot drive them Kolb et al. (2001), nor can irradiation King et al. (1996). Secondly, due to their small orbital separation, these short period systems are the ones we would expect to show the greatest effects of irradiation. Thus systems which were probably dwarf novae before their nova explosions, like Nova Cyg 1992 (V1974 Cyg), will find their discs being held in the bright state by irradiation for a relatively long time by the mechanism outlined in Schreiber et al. (2000). Clearly one solution to this debate is to wait, and see if as the irradiation declines, V1974 Cyg begins to show dwarf nova outbursts. However, as the white dwarf takes decades to cool, quicker resolutions would clearly be preferable.

## 7 Conclusions

For the long orbital period systems ($`>`$0.2 days), it is clear we see considerable irradiation from the white dwarf in the decades after outburst, which certainly raises the overall luminosity. Whether when this phase is over, the binary simply returns to its pre-outburst state, or mass transfer then declines into “hibernation” remains an open question. For the systems with orbital periods below 0.2 days, there is emerging evidence that they are fainter before outburst than afterwards. This may simply be because most of them are low mass transfer rate systems (dwarf novae) whose post outburst luminosity is held high for a few decades by intense irradiation. Alternatively short period systems may have mass transfer cycles driven by the explosion. Discovering which of these scenarios is correct is crucial to our understanding not only of classical novae, but also of CVs in general.

My thanks are due to Koji Mukai, who not only first kindled my interest in classical novae, but has also collaborated in developing many of the ideas presented in our papers reviewed here. Nye Evans nurtured that interest, whilst Fred Ringwald, Mark Somers and Alon Retter not only contributed ideas, but did much of the hard work. Finally, without Mike Shara to argue with, the field would have been much duller.


text:
# Phys.Rev.Lett., accepted Supported magnetic nanoclusters: Softlanding of Pd clusters on a MgO surface

## Abstract

Low-energy deposition of neutral PdN clusters ($`N`$$`=`$$`27`$ and $`13`$) on a MgO(001) surface F-center (FC) was studied by spin-density-functional molecular dynamics simulations. The incident clusters are steered by an attractive ”funnel” created by the FC, resulting in adsorption of the cluster, with one of its atoms bonded atop of the FC. The deposited Pd2-Pd6 clusters retain their gas-phase structures, while for N$`>`$6 surface-commensurate isomers are energetically more favorable. Adsorbed clusters with $`N>3`$ are found to remain magnetic at the surface.

Deposition of atomic clusters onto solid surfaces is a versatile surface-processing tool, with applications ranging from ”micro-machining” and surface-smoothing to thin-film growth and fabrication of model nanocatalysts . Theoretical investigations, employing most often molecular dynamics (MD) simulations in conjunction with semi-empirical classical interatomic potentials, guided many of the above experiments and provided valuable insights into the microscopic mechanisms of the deposition process . However, in cases where the dominant part of the cluster-surface interaction involves surface chemistry (that is, the creation or breaking of chemical bonds) , spin-dependent (magnetic) processes , or surface defects of electronic origin (such as a F-center on an ionic surface) , a full quantum description of the cluster deposition process is necessary.

Here we report on a first-principles investigation of softlanding of PdN clusters (N=2-7 and 13) onto a MgO(001) surface containing a surface F-center, FC (oxygen vacancy), yielding microscopic details about the cluster adsorption mechanism and the evolution of the atomic, electronic, and spin degrees of freedom during the process. We show that the interaction between the Pd cluster and the FC evolves from an initial long-ranged attractive polarization into chemical bonding involving the localized FC electronic state located in the MgO band gap. A common structural motif for the adsorption geometry of the smaller clusters ($`N`$$``$$`6`$) is found where the cluster retains its gas-phase geometry, whereas the larger clusters ($`N`$=7 and 13) adapt upon adsorption to the underlying surface rocksalt structure. The interaction with the surface quenches the spin for clusters with $`N`$$``$$`3`$, retains the gas-phase triplet state (S=1) for $`4N7`$, and for $`N`$$`=`$$`13`$ the gas-phase nonet (S=4) transforms to a septet (S=3) state. These results are of importance for understanding the activity of Pd/MgO nanocatalysts , as well as for future investigations of supported magnetic clusters and nanoparticles.

The PdN/MgO system was treated within the framework of the local-spin-density functional (LSD) theory, with norm-conserving scalar-relativistic pseudo-potentials  and self-consistent gradient corrections (PBE-GGA) . For cluster impact energies below the band gap of the substrate material, the Born-Oppenheimer (BO) approximation provides a faithful description of the collision dynamics and therefore we employed the BO-LSD-MD method  for the calculation of the electronic structure and the nuclear motion of the Pd cluster and the substrate. The MgO substrate with the F-center was modeled with a two-layer ab-initio cluster Mg13O12, embedded into a lattice of point-charges in order to simulate the long-range Madelung potential. The lattice parameter of the embedding part of the substrate was fixed to the experimental value (4.21 Å) of bulk MgO. The PdN cluster and the F-center’s 4 nearest-neighbor Mg atoms and 4 nearest-neighbor O atoms of the first layer were treated dynamically during the deposition. To model the heat conductivity of the extended MgO surface the equations of motion of the dynamic surface atoms included an added damping term with a damping constant $`\pi \omega _D/6`$ , where $`\omega _D`$ is the Debye frequency of bulk MgO.

The initial spin states (triplet for $`N`$$`=`$2$``$7 and nonet for $`N`$$`=`$$`13`$) and geometrical structures of the PdN clusters were taken from our recent gas-phase study . The clusters were placed with a random orientation 4 Å above the FC (measured from the cluster atom closest to the surface) and an initial velocity directed perpendicular to the MgO surface, corresponding to a kinetic energy of 0.1 eV per atom to simulate softlanding conditions. The spin of the cluster-substrate system was dynamically evaluated at each MD time step. Subsequent to the dynamical evaluation of the deposition process for about 1 ps the simulation was stopped, and starting from the last recorded configuration a corresponding potential energy minimum was located by an energy-gradient optimization with variable spin; other spin-isomers (SPIs) were optimized (starting from the aforementioned optimal

configuration), in order to explore the thermal stability of the lowest-energy SPI.
The adsorption of a single Pd atom on top of the FC (tFC site) is characterized by a strong binding energy (3.31 eV) and a short equilibrium adsorption distance (1.65 Å), compared to adsorption on-top of an oxygen

(tO) atom at the ideal MgO surface (1.16 eV and 2.17 Å). The bonding between the Pd atom and the FC involves the localized FC electronic orbital, located in the band gap of MgO (separated from the top of the valence band by 2.3 eV), and (mainly) the $`d(m=0)`$ orbital of the Pd atom. The attractive interaction to the F-center is rather long-ranged extending up to about 5 Å above the surface; e.g., the interaction energy of a Pd atom placed 5.2 Å above the FC is 0.1 eV. This weak attraction is due to polarization of the d(m=0) valence orbital of Pd by the FC. Surprisingly, we found that none of the other adsorption sites for the Pd atom, lying in the vicinity of the F-center (e.g., on-top of the neighboring oxygen (tO), on-top of the neighboring Mg atom (tMg), the Mg-Mg bridge (bMgMg), the Mg-O bridge (bMgO) and the Mg-Mg-O hollow site (hMgMgO)), are stable; i.e., optimization starting from any of these sites leads to a spontaneous (barrierless) transition to the aforementioned tFC configuration. We conclude that the F-center acts as a rather wide attractive ”funnel” for the Pd atom, extending several Å both laterally and vertically. This funneling effect steers the incident cluster and dominates the dynamics of the initial phases of the deposition process, as illustrated in the following for the representative case of a Pd5 cluster.

When the Pd5 cluster is placed 4 Å above the oxygen vacancy, the FC electronic state (located just below $`E_F`$) combines with d-orbitals of the closest Pd atom to form two bonding molecular orbitals (see the up-spin HOMO-1 and the down-spin HOMO in Fig. 1a). All other orbitals (for example the lowest unoccupied orbital (LUMO) of Pd5 shown in Fig. 1a) remain to a large degree eigenstates of the separated systems, and consequently the corresponding density of states (DOS in Fig. 1b) may be represented as a superposition of those of the bare surface and the gas-phase cluster.

The long-range attraction between the cluster and the FC accelerates the lowermost Pd atom towards the tFC site (note the strong deformation of the Pd5 cluster at 0.2 ps in Fig. 1c and the increase of the kinetic energy in Fig. 1d). Subsequently, other Pd atoms are attracted to neighboring bMgO positions (Fig. 1c, t=0.5 ps) accompanied by additional release of kinetic energy. Consequently, the center of mass (CM) velocity toward the surface increases to almost twice its initial value (Fig. 1d) leading to a strong flattening of the cluster at t$`=`$0.5 ps (see the minimum in the z component of the cluster CM in Fig. 1e). The cluster shape deformation causes a transient reordering of the molecular orbitals, i.e. it raises the energy of the up-spin HOMO-1 level (marked 75$``$ in Fig. 1a) and turns it into a HOMO at t$`=`$0.32 ps, and even into a LUMO state at t$`=`$0.36 ps; this sequence is portrayed in Fig. 1e by closing of the HOMO-LUMO gap (black curve) and the minimum in the eigenvalue energy difference $`ϵ_{75}`$$``$$`ϵ_{74}`$ (red curve). Since the down-spin LUMO (74$``$ in Fig. 1a) temporarily becomes the HOMO state, the total spin flips for a short time period from S=1 to S=0 (Fig. 1e). After 0.5 ps the cluster recoils the reverse process drives the cluster back into the triplet spin state at t$`=`$0.63 ps (Fig. 1e).

Optimization of the adsorbed cluster after a 1.2 ps MD simulation (see Fig. 1c for the last MD configuration), resulted in a trigonal bipyramide structure (which coincides with the gas-phase optimal configuration) lying with a triangular facet against a tFC-bMgO-bMgO surface triangle (Fig. 1f). The spin polarization of the triplet ground state (see $`S=1`$ isosurface in Fig. 1f) resembles that of the free cluster with a minor additional contribution from four surface oxygen atoms closest to the FC. As expected from our gas-phase calculations  the slightly higher-lying singlet state ($`\mathrm{\Delta }E`$=24 meV) consists of an anti-ferromagnetic ordering of the local magnetic moments (see $`S=0`$ isosurface in Fig. 1f). The spatial character of the orbitals close to $`E_F`$ and the surface and cluster contributions to the DOS of the triplet ground-state of Pd5/MgO(FC) are shown in Figs. 1g and 1h, respectively.

Using the above-mentioned methodology, we have determined the ground-states for the other deposited PdN clusters . For $`3N6`$ we observed a regular structural size evolution (Fig. 2a) where the gas-phase GS structures are anchored to the MgO surface with one Pd atom on the tFC, another Pd on hMgMgO site (for $`N=2`$) or 2 additional Pd atoms on bMgO sites close to the tO position (for $`3N6`$). However, for Pd7 and Pd13 the free clusters transform to structures that exhibit a higher degree of commensurability with the underlying surface, incorporating a Pd6 and Pd7 subunit, respectively (Fig. 2a). In this case, the loss in the intracluster cohesion is counterbalanced by a considerable gain of adhesion energy $`E_{ad}`$ \[defined as $`E_{ad}=E(\mathrm{MgO}(\mathrm{FC}))+E(\mathrm{Pd}_N)E(\mathrm{Pd}_N/\mathrm{MgO}(\mathrm{FC}))`$, see the red curve in Fig. 2b\]. Consequently, the cohesive energy $`E_c`$ per Pd atom \[defined as $`E_c=(E(\mathrm{MgO}(\mathrm{FC}))+NE(\mathrm{Pd})E(\mathrm{Pd}_N/\mathrm{MgO}(\mathrm{FC})))/N`$, see the blue curve in Fig. 2b\] continues to increase after Pd6 and remains well above the gas-phase $`E_c`$ values.

The HOMO-LUMO gap (Fig. 2b) of the combined PdN/MgO(FC) system is governed mainly by the metal cluster since the top part of its density of states lies in the MgO band gap. Most interestingly, the deposited PdN clusters with $`N4`$ remain magnetic: S=1 for $`4N7`$ and S=3 for N=13. The crossover from nonmagnetic to magnetic states between Pd3 and Pd4 correlates with an increased ”thickness” of the cluster (Fig. 2c), corroborating our finding that flattening of the cluster on the surface tends to be accompanied by quenching of the spin (see discussion in the context of Fig. 1e).

In general, the deposition of the cluster reduces the energy separation between SPIs, thus lowering the threshold temperature for their coexistence. For instance, the triplet-singlet energy difference of supported Pd4 is $`\mathrm{\Delta }E=`$65 meV compared to the gas-phase values of $`\mathrm{\Delta }E=`$136 meV; for Pd13 five SPIs can be found within a 0.5 eV range, which expressed in terms of temperature corresponds to about 350 K (fig. 2c, inset). This result indicates that experiments aiming at distinguishing magnetic states of the adsorbed clusters could be carried out at room temperature.

In summary, we have used first-principles simulations in studies of the dynamics of soft-landing of Pd clusters on a MgO(100) surface containing an F-center defect, and for explorations of the structural and spin characteristics of the adsorbed clusters. The F-center creates an attractive ”funnel” for the approaching metal cluster, resulting in preferred binding configurations with one Pd atom atop the F-center. A common structural motif was found for the smaller adsorbed clusters (Pd2 \- Pd6), where the cluster retains its gas-phase geometry. On the other hand, Pd7 and Pd13 adapt upon adsorption to the underlying MgO rocksalt structure. Although the surface tends to reduce the spin of the adsorbed cluster, clusters larger than Pd3 remain magnetic at the surface, exhibiting several low-lying structural and spin isomers. These results provide the impetus for further investigations regarding the interplay of structural and spin fluxionality of supported metal clusters and their catalytic properties, and call for an experimental verification of the predicted magnetic states of supported Pd clusters.

This research is supported by the U.S. AFOSR and the U.S. DOE (UL and HH), the ”Deutsche Forschungsgemeinschaft” (MM), and the Academy of Finland (HH). Simulations were performed at the NIC (Jülich), HLRS (Stuttgart) and NERSC (Berkeley) computing centers.