text:
# The Galactic Halo UV Field, Magellanic Stream and HVCs

## 1. The big picture

At this meeting, it was clear that the intergalactic medium has become a key frontier across a range of disciplines within astrophysics. The equation of state of the IGM is influenced by the spectral energy distribution of the diffuse cosmic UV field. It is therefore unfortunate that the far UV is the most uncertain part of the cosmic spectrum because it is very difficult to measure at any redshift (Henry 1991). It is normally inferred from the ‘proximity effect’ in quasar spectra, or from reprocessed recombination flux, but these bounds are highly uncertain (Kulkarni & Fall 1993). At low redshift, an alternative scheme is to add up the UV escape fraction ($`f_{\mathrm{esc}}`$) from likely sources, but again the estimates are highly controversial. If $`f_{\mathrm{esc}}`$ in star-forming galaxies exceeds a few percent, then massive stars probably dominate over black-hole processes in producing the ionizing background (Giallongo, Fontana & Madau 1997).

In this invited review, we present evidence for UV escape from galaxies (§2,3,4). This conference has devoted a special session to high-velocity clouds, and so we use the second half of the paper to discuss the role of H$`\alpha `$ distances. If the Galactic halo UV field is sufficiently strong, the observed H$`\alpha `$ flux from H i clouds can provide crude distance constraints for each cloud (§5). Bland-Hawthorn & Maloney (1999$`a`$, hereafter B99$`a`$) attempted to derive $`f_{\mathrm{esc}}`$ indirectly from H$`\alpha `$ along the Magellanic Stream, but it now seems that UV from massive stars does not dominate at the distance of the Stream. Local HVCs with established distance bounds may provide a better calibration of $`f_{\mathrm{esc}}`$, but significant uncertainties remain as we show. H$`\alpha `$ distances may already reveal that some HVCs are dispersed throughout the Galactic halo (§6). In §7, we discuss possible explanations for the Stream emission and propose observational tests.

## 2. Do ionizing photons escape star forming regions?

This topic remains highly controversial. About the only issue not in dispute is that something is ionizing and heating the gas in the haloes of star-forming galaxies. Enhanced temperatures and high levels of ionization are frequently observed in filaments and in diffuse line emission several kiloparsecs from the galactic plane (Rand 2000). The radiation fields from the cosmic background, galaxy group or the hot galactic halo are much too weak (Maloney 1993; Maloney & Bland-Hawthorn 1999, hereafter MB).

We know that a sizeable fraction of UV photons do not escape star forming regions. Bronfman et al. (2000), after selecting embedded massive stars from their distinctive FIR colours, show that about 5.6$`\times 10^{52}`$ ionizing photons per second are required to generate the total FIR luminosity. This is about $`2025`$% of the expected photon rate from the Galaxy (B99$`a`$; McKee & Williams 1997). Of the remaining photons, a large fraction is presumably absorbed within more diaphanous star-forming complexes or within the diffuse medium.

The Reynolds layer in the Galaxy, and its counterpart in external galaxies, appears to require at least 15% of the O (and B111O star UV luminosities are correct to within 50%, but B stars are much more uncertain and could contribute a useful fraction of ionizing photons at high latitudes.) star ionizing flux, and close to 100% of the supernova kinetic energy (Reynolds 1984; Domgörgen & Mathis 1994; Hoopes & Walterbos 2000). Since we know that UV does manage to escape some H ii regions (Rubin et al. 1991; Oey & Kennicutt 1997), the jury has tended to side with hot, young stars while accepting that it is unclear how the UV manages to get out.

An argument used against UV escaping the Galaxy altogether (M. Walker, private communication) is that the H i halo gas extends vertically to 4 kpc in NGC 891 (Swaters et al. 1997). But the diffuse plasma shows high ionization out to 5 kpc (Rand 1997). Swaters’ H i data is at relatively low resolution (15′′) and is integrated through the galaxy over a very long baseline ($``$20 kpc). The high resolution dust pictures of Howk & Savage (2000) reveal that the halo gas is very filamentary. For the Galaxy, Koo, Heiles & Reach (1992) have found related H i structures extending from the plane.

Some of the best evidence that UV must escape the Galaxy comes from the measured electron density profile from halo pulsars. Manchester & Taylor (2000; see also Nordgren, Cordes & Terzian 1992) have modelled this with a scale height of 800 pc which exceeds or is comparable to the scale height of the diffuse H i (warm neutral medium; Lockman 1984). Without fine-tuning, it is unlikely that the Reynolds layer represents a radiation-bounded medium within a co-extensive H i envelope. We know that the radiation field must be soft from the weakness of HeI$`\lambda `$5876 and non-detection of HeII$`\lambda `$4686 (Reynolds & Tufte 1995). Furthermore, the observed weakness of \[OI\]$`\lambda `$6300/H$`\alpha `$ indicates two things: (i) the ionization fraction must be high (Reynolds 1989), (ii) all of the UV photons produced in the disk cannot be absorbed in radiation-bounded H ii regions (Domgörgen & Mathis 1994).

The escape problem may be overstated in the context of the most powerful star-forming complexes which are presumably responsible for most of the UV production. We now know that the spirals with extended H+ haloes are those with high star formation rates (Rand 1996; Lehnert & Heckman 1996). It may be that the processes which propel gas into the halo are the same processes which help UV get out. The observed filaments along the minor axis of superwind galaxies show a clear signature of OB star photoionization and gradual dilution with altitude (q.v. Greve et al. 2000). On smaller scales, this may be what is happening around individual star-forming complexes which are expected to produce a complex network of superbubbles or chimneys bursting out of the stratified medium (Rosen, Bregman & Kelson 1996; Mac Low 1998; Shelton 1998). Indeed, Veilleux (2000, this meeting) presented a spectacular HST H$`\alpha `$ image of NGC 3079 which supports this: hundreds of vertical filaments are seen emanating from star-forming complexes across the entire optical disk.

## 3. Estimates of $`f_{\mathrm{esc}}`$

From observations of four UV-bright starburst galaxies with the Hopkins Ultraviolet Telescope, Leitherer et al. (1995) determined upper limits to $`f_{\mathrm{esc}}`$ of 1, 2, 5 and 15%, (for Mrk 496, IRAS 08339+6517, Mrk 1267 and Mrk 66, respectively) and concluded that the escaping fraction must be small. Their analysis did not take into account the absorption of ionizing radiation by the Galaxy, however, and as shown by Hurwitz, Jelinsky & Dixon (1997), this correction raises the above limits to 3, 5, 11, and 57%, so that they no longer provide reliable constraints. (Note also that Hurwitz et al. did not include the effects of absorption by molecular hydrogen, which could raise these upper limits further; see the discussion in §4 of their paper.) More recently, Steidel, Pettini & Adelberger (2000) have determined that a significant fraction of ionizing photons ($`f_{\mathrm{esc}}>`$ 7%) escape Lyman break galaxies at $`z3.4`$.

B99$`a`$ pinned their hopes on the Magellanic Stream (Fig. 1), which passes over the South Galactic Pole, for an improved estimate of $`\widehat{f}_{\mathrm{esc}}`$ ($`6`$%) but this model underestimates the required flux by at least a factor of 5. (Their escape value $`\widehat{f}_{\mathrm{esc}}`$ is defined orthogonally to the disk plane; the solid-angle averaged value is $`f_{\mathrm{esc}}`$ $``$ 1$``$2%.) It now seems that the Stream H$`\alpha `$ cannot arise from the disk UV field (although see §7) not least because Weiner et al. (2000) find that certain Stream pointings are much brighter than the values modelled by B99$`a`$ (see also Putman et al. 2000). However, it turns out that the originally derived $`\widehat{f}_{\mathrm{esc}}`$ is within the required range to explain nearby HVCs (§6), assuming they are photoionized by disk stars.

Theoretical models of the transport of ionizing radiation within an idealized Galactic disk suggest that approximately 10% of the ionizing photons produced within the Galaxy escape the disk entirely (Dove, Shull & Ferrara 2000; Fransson & Chevalier 1985; Miller & Cox 1993; Bregman & Harrington 1986; Domgörgen & Mathis 1994). Another theoretical approach which should be considered is a fractal gas distribution superimposed on the McKee-Ostriker 3-phase model of the ISM.

## 4. The halo UV field: smooth or patchy?

The structure of the UV halo field is particularly important and should help to resolve several key issues. A smooth ionizing halo is more likely to provide a useful distance constraint through the surface H$`\alpha `$ emission. In Fig.2$`b`$, we show the predicted halo field for a smooth exponential disk with uniform dust opacity and an escape fraction of $`\widehat{f}_{\mathrm{esc}}=`$ 6% normal to the disk. (The solid-angle averaged escape fraction in this model is $`f_{\mathrm{esc}}\mathrm{\hspace{0.17em}1}2`$%.) If the halo field is very patchy, then the H$`\alpha `$ distance constraint may be limited to arguing that some objects are within the sphere of influence of the Galaxy (detections) and some are further afield (non-detections).

In external galaxy haloes, Rand (1999; 2000) generally sees smooth rising trends in \[SII\]/H$`\alpha `$ and \[NII\]/H$`\alpha `$ with $`|z|`$, suggesting a smooth, global ionizing source. But local variations are also seen when comparing parallel slits, and along a given slit on either side of the galaxy plane. Collins & Rand (2001) note that the local variations may be specific to filaments (rather than the diffuse emission) and seem to require an additional source of ionization.

The UV field from massive stars alone is expected to be patchy. In her PhD thesis, Cianci (2001) has compared optical line maps with UV images of spirals observed by the Ultraviolet Imaging Telescope (UIT) aboard the Space Shuttle. In all cases, there is a 90% match or better between UV-identified and H$`\alpha `$ -identified H ii regions. In other words, the UV images are almost indistinguishable from the H$`\alpha `$ maps which often means that clear spiral arms are seen, particularly in late-type spirals. For the Galaxy, the locations of the spiral arms — particularly the direction of the tangent points — are fairly well defined (see Fig. 2$`a`$; Taylor & Cordes 1993) and this has important consequences for H$`\alpha `$ distance constraints (§6).

The most energetic H ii regions in spirals generally appear to be ‘naked’, i.e. dust does not appear to disrupt their morphology. Indeed, in his comments after the talk, R. Allen noted that this has been known a long time. In a series of papers, Rozas, Knapen and Beckman (e.g. Beckman et al. 1999) argue that the H ii region H$`\alpha `$ luminosity function appears to have a natural break at high luminosity. Their preferred explanation is that UV escapes the most energetic systems.

The UIT images all show evidence of a diffuse inter-arm UV component. But the UIT bands are set at lower energies than Lyman continuum photons and therefore probably include a major contribution from AF stars. In most cases, the UIT images do not rule out the possibility of a more dispersed, low surface brightness disk component, either from runaway OB stars (Lynds 1980; Hoogerwerf et al. 2000) or field O stars (Patel & Wilson 1995; q.v. Massey et al. 1995).

Notably, Slavin, McKee & Hollenbach (2000) have recently proposed that cooling hot gas in old supernova remnants could contribute significantly to the diffuse ionizing field in the disk. This may appear to contradict our earlier statement (§2) that halo coronal gas provides only a weak EUV field. But the coronal halo parameters (B99$`a`$) produce a field that is harder than Slavin’s field and is therefore much less efficient in ionizing hydrogen. Slavin et al. find that roughly a third of the original supernova explosion energy can re-emerge at the remnant stage as a diffuse EUV field. But we note that this phase may in fact help the O star flux reach the outer halo, and may even help to smooth out the disk UV field.

## 5. A circular problem

The H$`\alpha `$ distance constraint (Bland-Hawthorn et al. 1998, hereafter B98) was originally formulated to give some indication of whether HVCs are a relatively local phenomenon or distributed on scales of tens of kiloparsecs. But it relies on our knowing the mean intensity and distribution of the halo ionizing field, which in turn relies on H$`\alpha `$ from an H i screen of known distance, covering fraction, topology and orientation to our line of sight (Bland-Hawthorn & Maloney 1999$`b`$, hereafter B99$`b`$). We originally considered the Magellanic Stream which goes directly over the South Galactic Pole and has been detected in H$`\alpha `$ (Weiner & Williams 1996), but certain parts of the Stream now appear to be too bright to be explained by the disk UV field (§7).

D.W. Sciama (1997, personal communication; see also Bregman 1999) proposed using high-velocity clouds to estimate $`f_{\mathrm{esc}}`$, but at that time, there were few with useful distance constraints. The situation really has not improved much over the last three years. From the clouds which have been detected, we derive $`\widehat{f}_{\mathrm{esc}}\mathrm{\hspace{0.17em}3}12`$% (solid-angle averaged, $`f_{\mathrm{esc}}\mathrm{\hspace{0.17em}1}4`$%) by comparing these data to the predicted emission measures from a smooth exponential disk model and a spiral arm model (Bland-Hawthorn & Maloney 2001, in prep.).

There are several concerns with our application to HVCs. Note that most clouds are located within 10 kpc of the Sun’s position. For a realistic model, we would at least expect that HVCs ‘outside’ are generally fainter than HVCs ‘within’ the Solar Circle, with or without the presence of spiral arms (see Fig. 2$`a`$). The influence of the Solar Circle is barely evident from so few clouds.

Another issue is that at least two HVCs (B98; Putman et al. 2000) have elevated \[NII\]/H$`\alpha `$ emission. Here, we are forced to assume that the \[NII\] emission indicates simply an enhanced electron temperature (Reynolds, Haffner & Tufte 1999), rather than the presence of a more pernicious source (e.g. shock heating). There is a variety of ways to produce this effect, e.g. photoelectric heating (Wolfire et al. 1995). This may not be a major concern, since after all we know that high latitude gas in spirals shows enhanced low-ionization emission (Haffner, Reynolds & Tufte 1999; Veilleux et al. 1995). In essence, we can use the elevated \[NII\]/H$`\alpha `$ to argue that some HVCs are more than several kiloparsecs from the plane, and comprise part of the extended ionized atmosphere seen in external galaxies.

## 6. Where are high velocity clouds?

Wakker & van Woerden (1997) have expounded on the complex history associated with high-velocity clouds. It is difficult to assign their true importance to astrophysics without a mean distance to the population. For example, a mean distance of (5, 50, 500) kiloparsecs leads to a total H i mass of roughly ($`10^7`$, $`10^9`$, $`10^{11}`$) $`M_{}`$.

Bland-Hawthorn & Maloney (2001) show that the H$`\alpha `$ emission measures of HVCs \[Em(obs)\] are broadly consistent with the BM99$`a`$ model \[Em(model)\]. But the model does not explain the Magellanic Stream detections, as we discuss in the next section. Our analysis includes all HVCs with at least one known distance bound, as summarized by Wakker (2000), with the exception of 5 HVCs which are within 10 of the Galactic plane. The emission measures are from the Las Campanas (Weiner et al. 2000), WHAM (Tufte et al. 1998; Haffner 2000) and TAURUS surveys (Putman et al. 2000). To within a factor of a few, an escape fraction of $`f_{\mathrm{esc}}=`$ 6% is consistent with the observed emission measures. The predicted emission measures arise from calculating the expected flux over different cloud facets which see the disk, for a range of distances within the allowed constraints. (For clouds with upper distance bounds, we have adopted a lower bound of 0.5 kpc.) We emphasize that the predictions are at best broadly descriptive since the Galaxy is modelled with a smooth exponential disk. There must be large local variations in H$`\alpha `$ due to line-of-sight effects, limb brightening, unrelated structures at low latitude, and so on. For our crude estimate of $`\widehat{f}_{\mathrm{esc}}`$ to be valid, it is crucial that future H$`\alpha `$ surveys of nearby HVCs show the influence of the Solar Circle (§5). This is a necessary but not a sufficient condition. We would also expect to see the influence of the spiral arms along their tangent points in longitude (cf. Fig. 2$`a`$). If the Solar Circle is evident in the data, but not the spiral arms, this might argue that $`\widehat{f}_{\mathrm{esc}}`$ is much less than 6%, and that something like the EUV field of Slavin et al. (2000) dominates the ionization.

If the H$`\alpha `$ normalization to local HVCs is valid, this may indicate that some HVCs which are faint or undetected in H$`\alpha `$ (Weiner et al. 2000; Putman et al. 2000), particularly those at high latitude, are probably dispersed throughout the extended halo on scales of 50 kpc or more.

## 7. The Magellanic Stream.

Distance problem. Do we really know the distance and overall distribution of Stream H i in the absence of stellar probes along or close to the Stream? Who is to say that, seen from a vantage point 3 Mpc distant, the Galaxy’s environs do not resemble something like the complex H i network in the M81/M82 group (Yun, Ho & Lo 1994).

Our ‘intuition’ is strongly guided by a slew of dynamical models, which show tidal tails extending from either the SMC222The canonical distances for the LMC and SMC are 50 and 60 kpc respectively although Udalski et al. (1998) find that both are probably 15% closer. or from the LMC-SMC Lagrangian point (Gardiner & Noguchi 1996; Li 1999). In other words, we are strongly dependent on intuition guided by numerical models (Gibson et al. 2000). However, few of these models properly treat the gas or otherwise we would understand why the Magellanic Stream appears to have no stellar counterpart (de Vaucouleurs 1954; Recillas-Cruz 1982; Tanaka & Hamajima 1982; Brück & Hawkins 1983; Westerlund 1990), although it is possible to contrive models which separate gas and stars along tidal arms (Yoshizawa & Noguchi 1999). What we can say is that the LMC-SMC binary interaction within the extended dark halo of the Galaxy is highly complex and we are far from a detailed understanding of it.

Better distance estimates to different parts of the Stream may come from halo RR Lyrae or blue horizontal branch stars using the foreground-background technique to establish distance brackets. These can be easily picked out to at least 100 kpc with high quality photometry.

In Fig. 3, we show three plausible configurations for the Stream, each of which illustrates a point. Fig. 3$`a`$ presents a Stream that is highly dispersed in a plane where the inner edge of the Stream is much closer (say 20 kpc) than the assumed mean distance of 55 kpc.333Note that models involving viscosity predict that the ‘tip’ of the Stream at MS VI can be at least as close as 20 kpc (Moore & Davis 1994). This configuration may help to explain two observations: (i) the exceptionally strong H$`\alpha `$ emission along certain sight lines (§7), and (ii) the appearance of H i lanes in Fig. 1 arising from tangent points due to slight undulations or structure within the Stream. The advantages of the other configurations are discussed below.

Ionization problem. A nagging problem with H$`\alpha `$ distances is the failure to explain the brightest H$`\alpha `$ detections along the Stream. For example, Weiner et al. (2000) have detected emission measures at MS II as high as 400 mR, compared with 25–40 mR from the B99$`a`$ model at that same position. Even the most contrived models may fail to patch up this discrepancy since the cloud would need to be $`34`$ times closer (in the absence of limb brightening).

Since the stellar searches to date have been limited in scope, young massive stars may have been missed along the Stream and these could explain some of the H$`\alpha `$ emission. A case in point is the Shapley stellar wing in the Magellanic Bridge (Courtes et al. 1995, Fig. 1) which has been shown to include stars with ages less than 16 Myr (q.v.  Demers & Battinelli 1998; Rolleston et al. 1999). This region is very bright in H$`\alpha `$ ($``$3R; Marcelin, Boulesteix & Georgelin 1985; Veilleux et al. 2000).

A few of the H i clouds in the Stream appear to have head-tail morphologies. Originally, Weiner & Williams (1996) suggested possible H$`\alpha `$ limb brightening ahead of the Stream clouds giving support for shocks, but new data makes this proposition less likely (Weiner et al. 2000). In fact, almost any overdensity contrast with the surrounding gas will confine the cloud, i.e. a far wider parameter space than the narrow range of parameters which produces optical shock emission (Murali 2000).

The radiative regions in shocks are in pressure equilibrium with the external gas (Sutherland & Dopita 1993) such that $`n_\mathrm{A}v_{\mathrm{LMC}}^2n_\mathrm{S}v_\mathrm{S}^2`$ where $`n_A`$ is the ambient density, $`v_{\mathrm{LMC}}`$ is the speed of the Stream in the frame of the Galaxy, $`v_\mathrm{S}`$ and $`n_\mathrm{S}`$ are the shock velocity and the post-shock density. We adopt a coronal density of $`n_\mathrm{A}10^4`$, the maximum allowed by pulsar dispersion measures (B99$`a`$); at the head of clouds MS II–IV, the volume-averaged atomic density from the HIPASS observations is in the range $`n_\mathrm{S}=0.11`$ cm-3. The Stream emission measures produce electron densities in our range for any reasonable path length. Proper motion studies indicate that the total Galactocentric transverse velocity for the LMC is $`v_{\mathrm{LMC}}=213\pm 49`$ km s-1 (Lin, Jones & Klemola 1995). The predicted shock velocities arising from the Stream dynamics are only a few km s-1, which are not enough to ionize hydrogen.

So what about self-interaction? Cloud collisions of 20 km s-1 or more produce H$`\alpha `$ through collisional excitation (with partially suppressed H$`\beta `$ emission relative to H$`\alpha `$). If we could arrange to bang together H i clouds at 80 km s-1 or more, collisional ionization makes life more interesting, particularly if we allow for moderate levels of pre-ionization by the Galactic disk. Fig. 3$`b`$ and 3$`c`$ show two interesting configurations. Fig. 3$`b`$ is a braided trailing Stream arising from the binary orbit of the LMC–SMC system. Fig. 3$`c`$ has the Stream colliding with either its own tail (since the LMC-SMC system must precess within the extended halo) or with the H i stream of some other infall object (cf. Putman et al. 2000). This picture is appealing because CDM advocates propose that the Galactic halo is made up of hundreds or even thousands of debris streams from accretion of small stellar systems (Wyse 1999), some of which were presumably gas rich.

What are the likely shock signatures? The post-shock velocity should lead to a detectable offset from the H i cloud. If the MS clouds really are limb-brightened at the head of the shock, then this offset might not be detectable since the clouds are overhead, but the bowshock curvature should produce a detectable asymmetric wing in the line profile (20 km s-1 resolution or better).

If the shock velocity is less than 100 km s-1, then ionization is produced in the shock itself, and there is a large collisional contribution to the Balmer lines and the 2-photon continuum (Sutherland & Dopita 1993; Shull & McKee 1979). Every ionized atom will make one recombination going through the shock, and this provides the H$`\alpha `$ flux. (At somewhat higher velocity, collisional excitations of the neutrals become important.)

In order of increasing shock velocity ($`20100`$ km s-1), the progression in well known optical diagnostics is:

> large Balmer decrement, strong \[OI\];
> large Balmer decrement, strong \[OI\] and \[SII\];
> normal Balmer decrement, \[NII\] and \[OII\] becoming strong;
> normal Balmer decrement, \[OIII\] appears.

When interpreting the conventional shock diagnostics, one must keep in mind that the gas-phase $`\alpha `$-elements (as judged from SMC) are $`45`$ times lower than Solar abundance, and secondary products (e.g. N) are suppressed compared to the $`\alpha `$-elements by a similar factor (Gibson et al. 2000). This calls for long exposures on the low ionization lines to be sure of reaching the necessary sensitivity.

We note that partial pre-ionization by the Galactic disk can assist the shock process since it lowers the required shock velocity to achieve a given post shock temperature  (cf. Shull & McKee 1979). Could differential cloud-cloud motions along the Stream be sufficient to generate local H$`\alpha `$ enhancements? The configuration in Fig. 3$`b`$ might be able to produce (adiabatic) shock velocities of 20 km s-1. However, within the errors, the H i and H$`\alpha `$ projected velocities appear to be the same.

In fast shocks, the shock-generated UV spectrum can ionize the gas ahead of the shock. A shock velocity of 100 km s-1 is needed to produce nearly complete pre-ionization from the shock itself. At even higher shock velocities ($`>`$175 km s-1), an equilibrium H ii region is produced ahead of the shock. Here, we would need a configuration like Fig. 3$`c`$ where H i debris trails are on very different trajectories.

Simple test. The H$`\alpha `$ distribution along the Stream could provide the fundamental clue. If H$`\alpha `$ peaks at the poles, this indicates knowledge of the Galaxy either through the presence of disk photoionization (B99$`a`$), shock pre-ionization, a Galactic wind/fountain, or whatever. If H$`\alpha `$ is bright at large angles from the poles (e.g. MS V–VI), this argues for something like Fig. 3$`b`$ and against a dominant Galactic influence, unless the tip happens to be much closer to the disk. Any strong H$`\alpha `$ asymmetry in Galactic coordinates argues for shock interactions similar to Fig. 3$`c`$.

## 8. Future studies

We began this overview by acknowledging that the IGM has become one of the main frontiers of modern astrophysics, largely driven by exquisite absorption-line data from quasar spectra. This is a difficult topic which will require careful study over many years. Progress will come from tackling the problem from many directions, starting with our own backyard, i.e. the Galactic halo and the Local Group medium.

A full understanding of the halo and the role of HVCs will be slow in coming since the physical processes are undoubtedly complicated (e.g. Wolfire et al. 1995). Hot gas has been detected along many sight lines through the halo (q.v.  Sembach et al. 1998). This presumably arises from cooling hot gas becoming opaque to its own radiation field, thereby indicating a complex multi-phase halo. A rather exotic possibility is halo material interacting with the IGM as the Galaxy sweeps through the Local Group. Important clues will come from observing external galaxies much like our own. For example, in NGC 5755, while there is evidence for a large-scale, smoothly distributed source of halo ionization, the amplitude and variation in \[OIII\]/\[NII\] clearly indicates secondary sources (Collins & Rand 2001).

We can anticipate help from unexpected sources. The Square Kilometre Array should detect pulsars in Local Group galaxies and thus provide plasma densities within the warm intergalactic medium (MB). The Sloan Digital Sky Survey should be able to identify stellar probes in the outer halo on 100 kpc scales, and provide a distance ladder of stellar probes at intermediate distances. Future space astrometry missions may reveal debris trails from hundreds of disrupting stellar satellites (‘spaghetti halo’), and we can foresee that the orbital parameters of these may account for some of the HVC population.

We suspect that a reliable determination of $`f_{\mathrm{esc}}`$ for the Galaxy is a necessary first step in understanding the halo ISM. An interesting side product of $`f_{\mathrm{esc}}`$ (assuming greater than 1% or so) is a crude distance constraint to H i clouds through the H$`\alpha `$ emission, even if only to clearly indicate which clouds are or are not within the Galactic sphere of influence. Fully convincing models of the Stream interaction may require essentially complete H$`\alpha `$ maps along its length at similar resolution to the HIPASS H i maps. But future absorption line studies using background probes will be crucial for revealing how much of the story is taking place at low electron and neutral columns ($`<10^{16}`$ particles cm-2), i.e. whether the Stream is largely confined to the famous H i arc, or whether it extends over a much greater solid angle (cf. Gibson et al. 2000).

### Acknowledgments.

We are indebted to Brad Gibson for his insights and help with all aspects of this work. JBH thanks Chris McKee for his combat and continued inspiration in this field. We benefitted from dialogues with Phil Maloney, Sylvain Veilleux, Ben Weiner, Rich Rand, Mark Giroux and Jonathan Slavin.

## References

Allen, R. et al. 1997, ApJ, 487, 171

Beckman, J. et al. 1999, AJ, 119, 2728

Bland-Hawthorn, J. & Maloney, P.R. 1999, ApJ, 510, L33 (B99$`a`$)

Bland-Hawthorn, J. & Maloney, P.R. 1999, ASP166 Stromlo Workshop on HVCsB.K. Gibson & M.E. Putman212 (B99$`b`$)

Bland-Hawthorn, J. et al. 1998, MNRAS, 299, 611 (B98)

Bregman, J.N. & Harrington, 1986, ApJ, 309, 833

Bregman, J.N. 1999, ASP166 Stromlo Workshop on HVCsB.K. Gibson & M.E. Putman88

Bronfman, L. et al. 2000 (astro-ph/0006104)

Brück, M.T. & Hawkins, M.R.S. 1983, A&A, 124, 216

Cianci, S. 2001, PhD, Univ. of Sydney

Collins, J. & Rand, R. 2001, ApJ, in press

Courtes, G. et al. 1995, A&A, 297, 338

Demers, S. & Battinelli, P. 1998, AJ, 115, 154

Domgörgen, H. & Mathis, J.S., 1994, ApJ, 428, 647

Dove, J.B., Shull, J.M. & Ferrara, A. 2000, ApJ, 531, 846

Fransson, C. & Chevalier, R.A. 1985, ApJ, 296, 35

Gardiner, L.T. & Noguchi, M. 1996, MNRAS, 278, 191

Gibson, B.K. et al. 2000, AJ, in press (astro-ph/0007078)

Greve, A., Neininger, N., Tarchi, A. & Sievers, A. 2000 (astro-ph/0010116)

Haffner, L.M., Reynolds, R.J. & Tufte, S.L. 1999, ApJ, 523, 223

Henry, R.C. 1991, ARAA, 29, 89

Hoopes, C.G. & Walterbos, R.A.M. 2000 (astro-ph/0007309)

Howk, J.C. & Savage, B.D. 2000, AJ, 119, 644

Hoogerwerf, R., de Bruijne, J.H.J. & de Zeeuw, P.T. 2000 (astro-ph/0010057)

Hurwitz, M., Jelinsky, P., Dixon, W. 1997, ApJ, 481, L31

Koo, B., Heiles, C. & Reach, W.T. 1992, ApJ, 390, 108

Kulkarni, V.P. & Fall, S.M. 1993, ApJ, 413, L63

Lehnert, M. & Heckman, T.M. 1996, ApJ, 462, 651

Leitherer, C. et al. 1995, ApJ, 454, L19

Li, P.S. 1999, PhD, University of Wyoming

Lin, D.N.C., Jones, B.F. & Klemola, A.R. 1995, ApJ, 439, 652

Lockman, F.J. 1984, ApJ, 283, 90

Lynds, B.T. 1980, AJ, 85, 1046

McKee, C.F. & Williams, J.P., 1997, ApJ, 476, 144

Mac Low, M.M. 1999, ASP168New Perspectives on the ISM A. R. Taylor, T. L. Landecker, & G. Joncas303

Maloney, P.R. 1993, ApJ, 414, 41

Maloney, P.R. & Bland-Hawthorn, J. 1999, ApJ, 522, L81 (MB)

Manchester, R.N. & Taylor, J.H. 2001, Pulsars (W.H. Freeman: San Francisco), in prep.

Marcelin, M., Boulesteix, J. & Georgelin, Y.P. 1985, Nat, 316, 705

Massey, P. et al. 1995, ApJ, 438, 188

Miller, W.W. & Cox, D.P. 1993, ApJ, 417, 579

Moore, B. & Davis, M. 1994, MNRAS, 270, 209

Murali, C. 2000, ApJ, 529, L81

Nordgren, T.E., Cordes, J.M. & Terzian, Y. 1992, AJ, 104, 1465

Oey, M.S. & Kennicutt, R.C. 1997, MNRAS, 291, 827

Patel, K. & Wilson, C.D. 1995, ApJ, 451, 607

Putman, M.E. et al. 1998, Nat, 394, 752

Putman, M.E. et al. 2000, in preparation

Rand, R. 1996, ApJ, 462, 712

Rand, R. 1997, ApJ, 474, 129

Rand, R. 1998, ApJ, 501, 137

Rand, R. 2000, ApJ, 537, L13

Reynolds, R.J. 1984, ApJ, 282, 191

Reynolds, R.J. 1989, ApJ, 345, 811

Reynolds, R.J. & Tufte, S.L. 1995, ApJ, 439, L17

Reynolds, R.J., Haffner, L.M. & Tufte, S.L. 1995, ApJ 525, L21

Rolleston, W.R.J. et al. 1999, A&A, 348, 728

Rosen, A., Bregman, J.N. & Kelson, D.D. 1996, ApJ, 470, 839

Rubin, R. et al. 1991, ApJ, 374, 564

Shelton, R.L. 1998, 504, 785

Shull, J.M. & McKee, C.F. 1979, ApJ, 227, 131

Slavin, J.D., McKee, C.F. & Hollenbach, D.J. 2000, ApJ, 541, 218

Steidel, C.C., Pettini, M. & Adelberger, K.L. 2000 (astro-ph/0008283)

Sutherland, R. & Dopita, M.A. 1993, ApJS, 88, 253

Swaters, R.A., Sancisi, R. & van der Hulst, J.M. 1997, 491, 140

Tanaka, K.I. & Hamajima, K. 1982, PASJ, 34, 417

Taylor, J.H. & Cordes, J.M. 1993, ApJ, 411, 674

Tufte, S.L., Reynolds, R.J. & Haffner, L.M. 1998, ApJ, 504, 773

Udalski, A. et al. 1998, ApJ, 509, L25

Veilleux, S., Bland-Hawthorn, J. & Cecil, G.N. 1995, ApJ, 445, 152

Wakker, B.P. 2000, ApJ, in press

Wakker, B.P. & van Woerden, H. 1997, ARA&A, 35, 217

Weiner, B.J. & Williams, T.B. 1996, AJ, 111, 1156

Weiner, B.J., Vogel, S.N. & Williams, T.B. 2000 (astro-ph/0008263)

Westerlund, B.E. 1990, A&A Reviews, 2, 29

Wolfire, M.G. et al. 1995, ApJ, 453, 673

Wyse, R. F. G. 1999, ASP165, The Third Stromlo Symposium: The Galactic HaloB.K. Gibson, T.S. Axelrod, & M.E. Putman 1

Yoshizawa, A.M. & Noguchi, M. 1999, in IAU Symp. 186, Galaxy Interactions at Low and High Redshift, ed. J.E. Barnes & D.B. Sanders (Dordrecht: Kluwer), 60

Yun, M.S., Ho, P.T. & Lo, K.Y. 1994, Nat, 372, 530

DISCUSSION:

Ron Allen: It is intriguing how often the most energetic H ii regions generally seem to be ‘naked’ (e.g. M81; Allen et al. 1997). But we’ve known this since the old WSRT maps of thermal emission in nearby galaxies showed no bright discrete sources which were not also visible as H ii regions in H$`\alpha `$.

Todd Tripp: Nice evidence for UV flux escaping from galaxies (at high redshift) has been provided by the He+ Gunn-Peterson observations presented by Alain Smette. He showed regions in the spectra of high redshift QSOs in which the H i opacity is extremely low and yet the HeII opacity is extremely high. This suggests that these regions are ionized by very soft sources, i.e. not quasars. UV flux escaping from, say, a star-forming galaxy provides an appealing explanation.

Joss Bland-Hawthorn: There is some support for Smette’s argument from recent observations of Lyman-break galaxies: these appear to be a significant source of UV flux (see Steidel et al. 2000).

Sergei Marchenko: If most UV photons escape from H ii regions through chimneys, then the external UV field should be very patchy which makes the H$`\alpha `$ measurements as a distance indicator for HVCs questionable. Is this correct?

Joss Bland-Hawthorn: That depends on the opening angle of the chimneys. If they really are vertical tubes, then only a few HVCs are expected to light up, i.e. those caught in the searchlight beams. But if the chimneys have reflecting walls (like skylights commonly used in Australian households) or are slightly conic, then the halo field will become uniform at some distance above the plane (related to the mean spacing between the UV sources). Observations already show large opening angles above the most powerful star-forming regions (Veilleux, this meeting), but therein lies the rub. These complexes are often widely spaced over the disk.


format: text

text:
# Non-perturbative parton mass for the gluon

## 1 INTRODUCTION

Knowledge of non-perturbative parton properties is essential to understand the interplay between high energy parton physics and low energy hadron physics. At finite temperature the deconfinement transition interpolates between the two regimes. The high temperature phase is expected to be governed by parton dynamics, which is encoded in the Green functions of quarks and gluons. In general those are not gauge invariant.

In perturbation theory, one fixes a gauge and studies partons directly. Although field propagators are not physical observables, gauge invariant dynamical information is carried by their singularity structure. For example, pole masses defined from the gluon and quark propagators have been proved to be gauge invariant order by order in perturbation theory . Resummation schemes have been designed to self-consistently compute the pole of the gluon propagator in three dimensions , which is related to the “magnetic mass” of the thermal gauge theory. However, it has remained an open question whether a pole exists non-perturbatively.

On the other hand, numerical gauge fixing on the lattice is problematic: It is difficult to avoid Gribov copies and fix a gauge uniquely. Most complete gauge fixings (e.g. the Landau gauge) violate the positivity of the transfer matrix, thus obstructing a quantum mechanical interpretation of the results. For quark mass computations, gauge fixing can be avoided by non-perturbative renormalization techniques. However, those rely on hadronic quantities through PCAC relations and are not applicable to gluons. A way around these problems has been suggested  by employing spatially non-local, composite operators. Without loss of generality, SU(2) pure gauge theory will be considered in the following.

## 2 A NON-LOCAL GLUON OPERATOR

A gauge invariant gluon operator can be defined when a complex $`N`$-plet transforming in the fundamental representation is available. One possibility is to take the eigenfunctions of the spatial covariant Laplacian, which is a hermitian operator with a positive spectrum,

$$\left(D_i^2[U]\right)_{\alpha \beta }f_\beta ^{(n)}(x)=\lambda _nf_\alpha ^{(n)}(x),\lambda ^n>0.$$
(1)
They provide a unique mapping $`Uf[U]`$ except when eigenvalues are degenerate or $`|f|=0`$. In simulations the probability of generating such configurations is essentially zero. These properties have been used previously for gauge fixing without Gribov copies and to construct blockspins for the derivation of effective theories .

The lowest eigenvectors are used to construct the matrix $`\mathrm{\Omega }(x)\frac{1}{|f(x)|}(f^{(1)}(x),f^{(2)}(x))`$, which transforms as $`\mathrm{\Omega }^g(x)=g(x)\mathrm{\Omega }(x)h^{}(t)`$. We can now define composite link and gluon fields

$`V_\mu (x)`$ $`=`$ $`\mathrm{\Omega }^{}(x)U_\mu (x)\mathrm{\Omega }(x+\widehat{\mu }),`$ (2)
$`A_\mu (x)`$ $`=`$ $`{\displaystyle \frac{\mathrm{i}}{2g}}\left(V_\mu (x)V_\mu ^{}(x)\right),`$ (3)
both transforming as $`O_i^g(x)=h(t)O_i(x)h^{}(t)`$, whereas $`V_0^g(x)=h(t)V_0(x)h^{}(t+1)`$. The zero momentum projected time links $`\stackrel{~}{V_0}(t)=_𝐱V_0(𝐱,t)/|_𝐱V_0(𝐱,t)|`$ are multiplied to “strings” $`\stackrel{~}{V}_0(t_1,t_2)`$ connecting two timeslices. These ingredients can be combined to the gauge invariant operator

$$O[U]=\mathrm{Tr}\left[A_i(𝐱,0)\stackrel{~}{V}_0(0,t)A_i(𝐱,t)\stackrel{~}{V}_0^{}(0,t)\right],$$
(4)
which in the particular gauge $`V_0(t)=1`$ reduces to the gluon propagator. In  the transfer matrix formalism was used to show that Eq. (4) falls off exponentially as

$$\underset{n}{}|0|\widehat{A}_{\alpha \beta }(𝐱)|n^{L0}|^2\mathrm{e}^{(E_nE_0)t}.$$
(5)
The eigenvalues $`E_n`$ and eigenvectors $`|n^{L0}`$ are those of the Hamiltonian in Laplacian temporal gauge, $`V_0(x)=1`$. It has been proved  that this Hamiltonian has the same spectrum as the Kogut-Susskind Hamiltonian, which is obtained by quantizing the theory in temporal gauge .

Note that this does not imply an asymptotically free colored state. The temporal links in the operator indicate the presence of static charges, in analogy to the Wilson loop. Here the zero momentum projection switches off the self-energy of the sources, which thus remain classical fields and do not affect the energy eigenvalues.

First numerical tests are performed in the 3d theory, which displays the same confinement properties but is much more easily accessible numerically. It is expedient to first test this new operator in a Higgs model, which in its broken phase has physical states with the quantum numbers of the gluon, the W-bosons, with detailed results available . Fig. 1 compares the W-mass measured in these works by the standard operator $`V[U,\varphi ]=\mathrm{Tr}\left(T^a\varphi ^{}(x)U(x)\varphi (x+\widehat{\mu })\right)`$, with results obtained from the composite links $`V[U]`$. Full agreement is observed for different lattice spacings, which also implies that the energies Eq. (5) do have a continuum limit. On the other hand, when simulated in the pure gauge theory, the corresponding masses grow linearly with the box size, as shown in Fig. 2. This effect stems from the non-locality of the gluon operator, which depends on all link variables in a t-slice. On a periodic torus and in a confining regime, it will thus project predominantly on torelonic states. This is evinced by correlations of the traceless part of spatial Polyakov loops $`L[V]`$ constructed from the composite links, which produce identical results. The same observation is made for the $`0^{++}`$ operator $`\mathrm{Tr}V_i(x)`$, which almost exclusively couples to the torelon, even when the latter becomes heavier than the lightest scalar glueball. In a confining dynamics, Eq. (4) thus appears to only pick up torelonic states and is inconclusive regarding the mass scale associated with the gluon.

## 3 THE GLUON PROPAGATOR AND STATIC MESONS

It is then necessary to construct an alternative operator coupling to the states we are interested in. This can be achieved by a limit procedure. Adding the scalar action

$$S_\varphi [U,\varphi ]=\underset{x}{}\left\{|D_\mu \varphi (x)|^2+m_0^2|\varphi (x)|^2\right\}$$
(6)
to the pure gauge theory results in QCD with scalar quarks. In the limit $`m_0\mathrm{}`$ the scalars become static sources propagating in time only, their propagator being known exactly to consist of temporal Wilson lines.

Scalar and vector mesons are described by $`S(x)=\varphi ^{}(x)\varphi (x),V(x)=\mathrm{Im}(\varphi ^{}(x)D_i(x)\varphi (x))`$, respectively. In the static limit the scalar fields do not contribute to angular momentum, nor can they be excited into higher quantum states since they are quenched. Consequently the mass difference $`m_AM_VM_S`$ is a pure gauge quantity in that limit, characterizing an excitation with the quantum numbers of the gluon. Moreover, integrating the scalars out analytically, one obtains for the ratio of correlators $`V(x)V(y)_c/S(x)S(y)_c`$

$$\frac{DA\mathrm{Tr}\left(A_i(x)U_0(x,y)A_i(y)U_0^{}(x,y)\right)\mathrm{e}^{S_{YM}}}{DA\mathrm{Tr}\left(U_0(x,y)U_0^{}(x,y)\right)\mathrm{e}^{S_{YM}}}.$$
(7)
In temporal gauge this reduces to the gluon propagator again, which then relates the mass difference $`M_VM_S`$ to the pole mass of the gluon.

Numerical results, again for 2+1 dimensional SU(2), are shown in Fig. 3.

With increasing scalar mass, the measured glueball states $`M_G`$ attain their pure gauge values indicated by the dashed lines. The scalar bound states move out of the spectrum, with $`M_VM_S`$ approximately constant. At the largest scalar mass one finds $`m_A=0.37(6)g^2`$, or $`M_G/m_A4.2`$.

These considerations are readily extended to QCD and heavy quark physics. Averaging over quark spins, one finds the splittings $`\mathrm{\Delta }_{1P1S}(\overline{c}c)=418.5`$ MeV, $`\mathrm{\Delta }_{1P1S}(\overline{b}b)=416`$ MeV  to be nearly equal, despite a factor of three difference in the charm and bottom quark mass. According to the above, this splitting is determined by the QCD gluon pole mass, up to finite quark mass corrections. With the lightest pure SU(3) glueball at $`1700`$ MeV, one has indeed $`M_G/m_A4.1`$, in striking analogy to the 3d SU(2) model. A calculation of the static limits is in progress.


text:
# 1 Zero-temperature phase diagram for the periodic Anderson model without disorder from [], 𝑈=4 and 𝑉=0.2. In the shaded region, the system is ferromagnetic, elsewhere paramagnetic.

PREPRINT: Date:

Ferromagnetism and disorder: A dynamical mean-field study

D. Meyer

Department of Mathematics, Imperial College, 180 Queen’s Gate, London SW7 2BZ, United Kingdom

—————————————————————————————————————————————————

Abstract
We investigate ferromagnetism in the periodic Anderson model with diagonal disorder. Using dynamical mean-field theory in combination with the modified perturbation theory, the disorder can be included in the calculation consistently, which turns out to be equivalent to the CPA method. Disorder generally reduces the Curie temperature and can for certain configurations completely suppress ferromagnetic order. This can be ascribed to the enhanced quasiparticle damping and the special structure of the density of states. PACS
71.10.Fd, 71.28+d, 75.30.Md

Keywords
Periodic Anderson Model, Ferromagnetism, Disorder, Dynamical Mean-Field Theory

—————————————————————————————————————————————————

The investigation of models for strongly correlated electron systems has made significant progress in recent years due to the introduction of the dynamical mean-field theory  which is based on the non-trivial limit of infinite spacial dimensions . In this limit, the lattice self-energy becomes wave-vector independent and the problem can be mapped onto a single-site problem . Many questions concerning strongly correlated electron systems such as the Mott-Hubbard metal-insulator transition could be answered by this approach . Also important insight into the physics of band-ferromagnetism could be gained .

The treatment of disorder also simplifies in the limit of infinite spatial dimensions : The well-known CPA method , which has to be seen as the best single-site approximation for solving disorder problems , becomes exact here.

As first shown by Ulmke et al. , the dynamical mean-field theory therefore allows to investigate the interplay of disorder and strong electron correlations by taking into account both problems on the same level of approximation (see also ).

In this paper we want to focus on the influence of disorder on band-ferromagnetism, in particular the ferromagnetic phase of the periodic Anderson model in the intermediate-valence regime . The periodic Anderson model is defined by its Hamiltonian:

$$\begin{array}{cc}\hfill H=& \underset{\stackrel{}{k},\sigma }{}ϵ\left(\stackrel{}{k}\right)s_{\stackrel{}{k}\sigma }^{}s_{\stackrel{}{k}\sigma }+V\underset{i,\sigma }{}\left(f_{i\sigma }^{}s_{i\sigma }+s_{i\sigma }^{}f_{i\sigma }\right)+\hfill \\ & +\underset{i,\sigma }{}ϵ_\mathrm{f}f_{i\sigma }^{}f_{i\sigma }+\frac{1}{2}U\underset{i,\sigma }{}n_{i\sigma }^{\left(\mathrm{f}\right)}n_{i\sigma }^{\left(\mathrm{f}\right)}\hfill \end{array}$$
(1)
Here, $`s_{\stackrel{}{k}\sigma }`$ ($`f_{i\sigma }`$) and $`s_{\stackrel{}{k}\sigma }^{}`$ ($`f_{i\sigma }^{}`$) are the creation and annihilation operators for a conduction electron with Bloch vector $`\stackrel{}{k}`$ and spin $`\sigma `$ (a localized electron on site $`i`$ and spin $`\sigma `$) and $`n_{i\sigma }^{(\mathrm{f})}=f_{i\sigma }^{}f_{i\sigma }`$ ($`s_{\stackrel{}{k}\sigma }=\frac{1}{N}_\stackrel{}{k}e^{i\stackrel{}{k}\stackrel{}{R}_i}s_{i\sigma }`$). The dispersion of the conduction band is $`ϵ(\stackrel{}{k})`$ and $`ϵ_\mathrm{f}`$ is the position of the localized level. The hybridization strength $`V`$ is taken to be $`\stackrel{}{k}`$-independent, and finally $`U`$ is the on-site Coulomb interaction strength between two $`f`$-electrons. Throughout this paper, the conduction band will be described by a free (Bloch) density of states, $`\rho _0(E)=\frac{1}{N}_\stackrel{}{k}\delta (Eϵ(\stackrel{}{k}))`$, of semi-elliptic shape. Its width $`W=1`$ sets the energy scale, and its center of gravity the energy-zero: $`T_{ii}=\frac{1}{N}_\stackrel{}{k}ϵ(\stackrel{}{k})\stackrel{!}{=}0`$. To obtain the single-electron Green’s function for this model, we apply dynamical mean-field theory (DMFT) in combination with the modified perturbation theory (MPT)  to solve the associated impurity problem. The DMFT approach becomes exact for $`Z\mathrm{}`$ ($`Z`$ being the coordination number) and represents a well-defined local approximation for finite dimensions (finite $`Z`$). The DMFT-MPT approach recovers the high-energy features of the Green’s function up to order $`(\frac{1}{E^4})`$. Furthermore, its low-energy behaviour is at least qualitatively correct. The investigation of ferromagnetism in the Hubbard model  as well as the Mott-Hubbard transition  have shown that this method is able to predict qualitatively correct phenomena of strongly correlated systems. Numerical results are obtained using a standard DMFT algorithm which basically consists of a self-consistency loop as follows: Starting with an initial guess for the self-energy for the lattice, the conduction electron bath of an associated impurity problem is defined using the self-consistency equation . Then this impurity problem is solved by some means, and its self-energy extracted. The latter is then taken to be the lattice self-energy and a new impurity model is defined via the self-consistency equation. This loop is iterated until self-consistency is achieved. More details on practical calculations can be found in .

Next we need to specify how the impurity model is solved. For this we employ the modified perturbation theory. This method is based on the following ansatz for the self-energy :

$$\mathrm{\Sigma }_\sigma \left(E\right)=Un_\sigma ^{\left(f\right)}+\frac{\alpha _\sigma \mathrm{\Sigma }_\sigma ^{\left(\mathrm{SOC}\right)}\left(E\right)}{1\beta _\sigma \mathrm{\Sigma }_\sigma ^{\left(\mathrm{SOC}\right)}\left(E\right)}$$
(2)
$`\alpha _\sigma `$ and $`\beta _\sigma `$ are introduced as parameters to be determined later. $`\mathrm{\Sigma }_\sigma ^{(\mathrm{SOC})}(E)`$ is the second-order contribution to perturbation theory around the Hartree-Fock solution . Equation (2) can be understood as the simplest possible ansatz which can, on the one hand, reproduce the perturbational result in the limit $`U0`$, and, on the other hand, recovers the atomic limit for appropriately chosen $`\alpha _\sigma `$ and $`\beta _\sigma `$ .

Using the perturbation theory around the Hartree-Fock solution introduces an ambiguity into the calculation. Within the self-consistent Hartree-Fock calculation, one can either choose the chemical potential to be equivalent to the chemical potential of the full MPT calculation, or take it as parameter $`\stackrel{~}{\mu }`$ to be fitted to another physically motivated constraint. In reference  the Luttinger theorem , or equivalently the Friedel sum rule , was used to determine $`\stackrel{~}{\mu }`$. As discussed in Ref. , we use the physically motivated condition of identical impurity occupation numbers for the Hartree-Fock and the full calculation ($`n_\sigma ^{(f,\mathrm{HF})}=n_\sigma ^{(f)}`$) to determine $`\stackrel{~}{\mu }`$, which also allows for a consistent extension of the method to finite temperatures . Except for symmetric parameters this will lead to an approximate fulfillment of the Luttinger theorem only . Bearing in mind that for disordered systems, the Luttinger theorem does not apply, this should not be a decisive disadvantage for this study. A more detailed analysis of the different possibilities to determine $`\stackrel{~}{\mu }`$ is found in reference  where the DMFT-MPT was applied to the single-band Hubbard model. Finally, the parameters $`\alpha _\sigma `$ and $`\beta _\sigma `$ have to be determined. Instead of using the “atomic” limit of $`V=0`$ as was done for example in references , we make use of the moments of the spectral density. This procedure is described in detail in references . The result not only fulfills the $`V=0`$ limit, but also recovers the high-energy behavior of the Green’s function up to the order $`(\frac{1}{E^4})`$.

The results concerning ferromagnetism in the periodic Anderson model have been discussed elsewhere . For the following it is important to note that in the intermediate-valence regime, more precisely for $`W/2ϵ_\mathrm{f}W/4`$, a ferromagnetic solution with finite $`T_\mathrm{c}`$ exists for a range of electron densities. The $`T=0`$ phase diagram is plotted in Fig. 1. In this area of the phase diagram, the ferromagnetic solution shows typical features of a band-ferromagnet . The origin of the ferromagnetic order lies in the competition of kinetic and potential energy. Ferromagnetic order is stabilized by high values of the density of states (DOS) close to the lower band edge. The electron density needs to be chosen that the chemical potential lies in this region of large DOS. So although Stoner’s theory  does not capture the right physics, his criterion for the occurrence of band-ferromagnetism ($`U\rho (\mu )1`$) turns out to remain valid .

Let us now turn to the problem of disorder. A general extension of model (1) to include diagonal (on-site) disorder is

$`H`$ $`H+H^{\left(\mathrm{dis}\right)}`$ (3)
$`\begin{array}{cc}& H^{\left(\mathrm{dis}\right)}={\displaystyle \underset{i,\sigma }{}}\mathrm{\Delta }V_i\left(f_{i\sigma }^{}s_{i\sigma }+s_{i\sigma }^{}f_{i\sigma }\right)+\hfill \\ & +{\displaystyle \underset{i,\sigma }{}}\mathrm{\Delta }ϵ_{\mathrm{f},\mathrm{i}}f_{i\sigma }^{}f_{i\sigma }+{\displaystyle \frac{1}{2}}{\displaystyle \underset{i,\sigma }{}}\mathrm{\Delta }U_in_{i\sigma }^{\left(\mathrm{f}\right)}n_{i\sigma }^{\left(\mathrm{f}\right)}\hfill \end{array}`$ (4)
In this model, the $`f`$-electron energy ($`ϵ_\mathrm{f}`$), the on-site hybridization ($`V`$) and the interaction strength ($`U`$) can deviate from the value denoted before by $`\mathrm{\Delta }ϵ_{f,i}`$, $`\mathrm{\Delta }V_i`$ and $`\mathrm{\Delta }U_i`$, respectively. The distribution for each of these quantities can be defined by a probability distribution function $`P(\mathrm{\Delta }ϵ_{f,i})`$, $`P(\mathrm{\Delta }V_i)`$ and $`P(\mathrm{\Delta }U_i)`$.

A standard method to solve electron systems with disorder is the well-known coherent potential approximation (CPA) . This method is considered the best single-site approximation and at least for one-particle properties, has proven to be remarkably successful . It is known to become exact in a number of limiting cases, namely for small impurity concentration, small potential strengths, vanishing inter-site hopping, and as discussed by  also for $`Z^1`$. This last limiting case suggests that CPA results could be obtained by an alternative (DMFT-like) algorithm employing a mapping onto an impurity model. This was shown to be the case , and allows for a systematic extension to include many-body interactions, which would be not possible within the standard CPA procedure . One has to bear in mind, however, that single-site approximations such as the one described here do have some limitations. A major limitation in regards to disorder is the inability to describe inhomogeneous, phase-separated systems which are discussed in the context of manganites .

To calculate the single-electron Green function for a (diagonally) disordered system using DMFT, the algorithm described above for pure systems needs to be modified in the following way: Instead of one, several impurity models need to be solved, one for each possible on-site configuration of the lattice model. The configurational averaging is then performed on the results for these impurity models, and the averaged self-energy extracted and taken as lattice self-energy. This self-energy is fed into the self-consistency equation to determine a new impurity bath function. This cycle is then iterated until self-consistency is obtained .

In the following, we want to present and discuss numerical results for the periodic Anderson model with diagonal disorder. For simplicity, we have set all $`\mathrm{\Delta }U_i=0`$ and $`\mathrm{\Delta }V_i=0`$, including only disorder with respect to the $`f`$-level energy $`ϵ_\mathrm{f}`$. We further restrict ourselves to binary alloys, i.e. $`P(\mathrm{\Delta }ϵ_{\mathrm{f},\mathrm{i}})=p\delta (\mathrm{\Delta }ϵ_\mathrm{f})+(1p)\delta (0)`$. The in general rather complex definition of the disorder is reduced to two parameters: the difference of $`f`$-level positions of the two components $`\mathrm{\Delta }ϵ_\mathrm{f}`$, and the concentration $`p`$.

To examine the influence of disorder on ferromagnetic order, we investigate two different scenarios using this simple model of disorder: Selecting $`U`$, $`V`$ and the electron density $`n^{(\mathrm{tot})}`$ so that a ferromagnetic solution is possible for a range of values of $`ϵ_\mathrm{f}`$, we can choose $`ϵ_\mathrm{f}`$ and $`\mathrm{\Delta }ϵ_\mathrm{f}`$ so that one of the two alloy components would in a pure system be ferromagnetic, and the other not. We have taken $`ϵ_\mathrm{f}=0.4`$ and $`\mathrm{\Delta }ϵ_\mathrm{f}=0.2`$. These parameters for the two alloy components are indicated in the phase diagram (Fig. 1) as solid circles. The other scenario corresponds to alloying two different ferromagnetic materials. It is realized by using $`ϵ_\mathrm{f}=0.5`$ and $`\mathrm{\Delta }ϵ_\mathrm{f}=0.2`$. The resulting components are shown by the crosses in Fig. 1.

Let us start by looking at the first scenario: For $`p=0`$ the system is ferro-, for $`p=1`$ paramagnetic. In Fig. 2, we have plotted the Curie temperature as function of $`p`$. As one would expect, $`T_c`$ decreases with increasing $`p`$, in the beginning linearly, and around $`p0.28`$, rather suddenly. With $`p0.29`$, the system is paramagnetic already for $`T=0`$.

The second scenario reveals more unexpected behaviour. For $`p=0`$ as well as for $`p=1`$ (corresponding to the two crosses in Fig. 1) the system is ferromagnetic and has finite $`T_c`$. In between these two pure limits, we find a strong reduction of the Curie temperature. Around $`p0.7`$, $`T_c`$ even becomes zero and the system is then paramagnetic. The reduction of $`T_c`$ can be ascribed to the additional quasiparticle damping induced by the disorder. This effect of quasiparticle damping was already noticed in previous studies investigating the role of quasiparticle damping in the Hubbard model  and in the PAM . The cited works did not involve disorder, but tested the influence of quasiparticle damping by comparing different approximation schemes some of which neglected quasiparticle damping completely. A similar reduction of $`T_c`$ due to disorder was also found for a ferromagnetic Kondo-lattice model with classical spins .

To display the enhanced quasiparticle damping due to disorder, we have performed calculations for a weakly interacting ($`U=0.2`$), paramagnetic system. In Fig. 3, the resulting f-density of states is plotted together with the imaginary part of the self-energy. These two quantities were calculated for $`p=0`$, $`p=0.5`$ and $`p=1`$. Except for the smaller value of $`U`$, all other parameters were taken as in the lower panel of Fig. 2. For both pure situations, the self-energy vanishes quadratically at the Fermi energy which is indicated by the respective thin vertical line (note: the chemical potential is shifted by varying $`p`$ since we keep the total electron density $`n^{(\mathrm{tot})}`$ constant). In the alloyed compound, the imaginary part of the self-energy remains finite at the Fermi energy. And over a large energy range it is strongly enhanced compared to the pure limits. This strong disorder-induced quasiparticle damping is independent of the interaction strength, and can have a suppressing effect on ferromagnetism .

Another effect is complementing the quasiparticle damping as mechanism to completely suppress ferromagnetism as seen in Fig. 2. As already mentioned before, the occurrence of band-ferromagnetism is linked to a Stoner-like criterion requiring a large density of states at or close to the Fermi energy . For both pure cases ($`p=0`$ and $`p=1`$), the Fermi energy lies within the charge excitation peak in the density of states as can be seen from Fig. 3 for the small $`U`$ case. In the disordered case, however, the structure of the DOS is dominated not by one, but two charge excitation peaks. The positions of these are given by the respective charge excitations in the pure limits. For intermediate values of $`p`$ ($`p0.5`$), the Fermi energy lies in between these two peaks, and the value of the density of states at this energy is relatively low. This should therefore reduce the tendency towards ferromagnetism. The special structure of the DOS for intermediate $`p`$ leads therefore to further suppression of ferromagnetism. Whether (and for which $`p`$) $`T_c`$ really vanishes, or not, now critically depends on the position of the Fermi energy, and therefore on the electron density.

To summarize, we have performed dynamical mean-field theory calculations for a periodic Anderson model (PAM) with disorder. The inclusion of disorder into these calculations follows a relatively simple and straightforward recipe . Our numerical analysis shows how even small amounts of disorder can reduce the Curie temperature of a ferromagnetically ordered PAM in the intermediate-valence regime significantly. Stronger disorder can lead to a complete suppression of the ferromagnetic phase, even for a binary alloy of two ferromagnetically ordered components.

Acknowledgements
The author wants to thank K. Byczuk for introducing me to this topic, and D. Edwards, A. Hewson and W. Nolting for pleasant and helpful discussions.


text:
# QUANTUM CONFINEMENT IN CdSe NANOCRYSTALLITES

## 1 Introduction

The origin of quantum confinement in so-called zero-dimensional nanocrystallites, such as quantum dots (QDs), is understood to arise from the spatial confinement of electrons within the crystallite boundary. It leads to a larger spacing between energy levels as the size of the nanocrystallite is decreased. Qualitatively this effect is analogous to the problem of a particle in a box, and efforts to quantify confinement effects have been the topic of considerable research. In CdSe semiconductor QDs, an important consequence of quantum confinement is the increase in the band gap as the QD size is decreased. Since this is observed as an increase in the energy of the lowest exciton peak as the radius of the QD is decreased, research in this area has focused almost exclusively on understanding the energy spectrum of an exciton as a function of QD radius in order to predict the optical properties of CdSe QDs of an arbitrary size. However, in principle, quantum confinement should affect every electronic state within the QD, but *not* equally. For instance, electrons within a nanocrystallite can be confined in different spatial regions, such as near the center or surface, and these different regions should lead to discernible differences in how the spacing between energy levels changes with respect to the size of the QD.

Using first principles self-consistent pseudopotential methods, we quantify these differences for the electronic states within small, uncapped CdSe QDs containing 17 and 34 atoms ($``$1 nm diameter). Doped CdSe quantum dots are examined, with indium (a donor) substituted for cadmium, allowing distinct impurity states to be identified. We contrast confinement effects for impurity states confined near the center of the QD to those confined near the surface. Furthermore, we find that placing the impurity at the center of the QD is necessary for these impurity states to be electrically active.

Contrasting confinement effects between states localized near the center to those localized near the surface is important, since the majority of atoms within a QD are located on the surface. Quantifying quantum confinement in nanocrystallites, such as QDs, requires refinement of the particle in a box picture to incorporate the different “boxes” available within a nanocrystallite; in particular the difference between the surface and center.

## 2 Models

Two sizes of CdSe QDs containing 17 and 34 atoms were modeled (Fig. 1). These were constructed using the cubic zincblende crystal structure up to a cutoff radius of 8.35 and 11.81 a.u., for the 17 and 34 atom cases respectively, from a central Cd atom. This structure was then surrounded within a supercell of 30.0 and 40.0 a.u. respectively, on each side. No relaxation of the ionic positions was done, since such relaxation can itself be a formidable task and the effect we are studying should not depend strongly on it.

These models represent uncapped, non-interacting collodial CdSe quantum dots with diameters of roughly 1 nm. To make the confining region at the surface similar between the two cases, an atom was removed from the 34 atom QD to make the bonding environment at the selected surface site more like that of the 17 atom case (shown in Fig. 1). Without this atom, both the 17 and 34 atom cases have a site on the surface that is missing three bonds. Indium was then substituted for cadmium at either this site or the center.

## 3 Methods

### 3.1 Electronic Properties

Norm-conserving pseudopotentials of the Hamann form were used in conjunction with the local density approximation of density functional theory to calculate all electronic properties. The wave function was expanded in a plane wave basis with a 50.0 Ry energy cutoff, using approximately 150,000 and 375,000 plane waves for the 17 and 34 atom cases respectively.

### 3.2 Identifying States

The added electron associated with the indium atom introduces a unique impurity state that, when substituted at either the center or a surface site, provides a way to identity a particular state between QDs of different size that will be localized either near the center or surface. By calculating self-consistently the wave function and energy spectrum using the local density approximation of density functional theory it is possible to 1) identify these impurity states by analyzing the projected density of states local to an atom and 2) quantify the confinement effect on these states, using the lowest energy state as a reference.

The projected density of the $`n`$th state $`D_n(ϵ,r,\stackrel{}{\tau })`$ local to an atom at the location $`\stackrel{}{\tau }`$ is used to identify states.

$`D_n(ϵ,r,\stackrel{}{\tau })`$ $`=`$ $`{\displaystyle \frac{1}{V}}{\displaystyle \underset{l=0}{\overset{\mathrm{}}{}}}{\displaystyle \underset{m=l}{\overset{l}{}}}|lm|\psi _n(\stackrel{}{r}\stackrel{}{\tau })_{ang}|^2\delta (ϵϵ_n)`$
$`=`$ $`{\displaystyle \frac{1}{V}}{\displaystyle \underset{l=0}{\overset{\mathrm{}}{}}}{\displaystyle \underset{m=l}{\overset{l}{}}}|4\pi {\displaystyle \underset{\stackrel{}{G}}{}}a_{\stackrel{}{G},n}\mathrm{}^{i\stackrel{}{G}\stackrel{}{\tau }}j_l(Gr)Y_{lm}^{}(\theta _\stackrel{}{G},\varphi _\stackrel{}{G})|^2\delta (ϵϵ_n)`$
Here $`\psi _n`$ and $`ϵ_n`$ are the wave function and energy of the $`n`$th state, and $`V`$ is the volume of the unit cell. $`\psi _n(\stackrel{}{r}\stackrel{}{\tau })=_\stackrel{}{G}a_{\stackrel{}{G},n}\mathrm{}^{i\stackrel{}{G}(\stackrel{}{r}\stackrel{}{\tau })}`$ is projected onto the spherical harmonic basis $`|lm`$. Based on the magnitude of the s ($`l=0`$), p ($`l=1`$), and d ($`l=2`$) components it is possible to identify the states associated with an atom, in particular, the impurity.

## 4 Results

The lowest energy state is used as a reference to compare energies between QDs of different size and impurity location. This state, which can be thought of as originating from the 4s state of the interior shell of Se atoms, was selected because it is expected to be the most inert and therefore least affected by the addition of the impurity atom. Fig. 2 shows the projected density, as defined in Eq. 3.2, of the lowest energy state for the cases considered. The projection origin $`\stackrel{}{\tau }`$ is the center of the QD, which corresponds to either a Cd or In atom. With the projection oriented as such, the s character shown is a result of a symmetric combination of orbitals on each of the four neighboring, tetrahedrally positioned Se atoms. No substantial p or d components are present for this state. For the case of In at the center of the QD (the middle column of graphs), the more attractive In pseudopotential (compared to Cd) distorts these orbitals leading to an increase in the peak between the In and Se atoms at approximately 2 a.u..

The assumption of the lowest energy state being inert holds for the case of the impurity at the surface of the quantum dot, which only differs in energy from the lowest energy state with no impurity by 0.7 and 5.7 mRy for the 17 and 34 atom cases. To within the accuracy of our calculations, which are on the order of 1 mRy, these two states are essentially identical in energy.

However, the assumption doesn’t hold when the impurity is at the center. The energy difference between the lowest energy state with the impurity at the center and the lowest energy state with no impurity is 31.7 mRy for the 17 atom case and 20.2 mRy for the 34 atom case. We attribute this non-constant shift in energy of the lowest energy state between QDs of different size to quantum confinement on the lowest state. For the impurity at the surface, the effect of quantum confinement is negligible; however, when the impurity is at the center of the QD there is a 11.5 mRy discrepancy in the shift of the lowest energy state.

With the impurity at either the center or a surface site, the projected density is analyzed to identify an analogous state between the 17 and 34 atom quantum dots. The 34 atom case, because it has more electrons, necessarily has more electronic states. However, if a state is found within its energy spectrum that is similar in character to a state in the energy spectrum of the 17 atom QD, then these states can be considered to be physically the same. Comparing the energies of such a state with respect to a suitable reference will then quantify the effect due to confinement.

## 5 Discussion

For the case of the impurity at the center (Fig. 3), it was possible to identify a unique state between the two sizes of QDs. For the 17 atom case, this state was the lowest unoccupied energy state and is 1.0038 Ry above the lowest energy state of the 17 atom QD. For the 34 atom case, it was the highest occupied energy state at an energy of 0.9685 Ry above the lowest state. Naïvely, this suggests that quantum confinement has increased the energy level spacing for this state by 35 mRy as the size of the QD was reduced from 34 to 17 atoms. However, because the lowest energy state of the 17 atom case has itself been affected by confinement this value should instead be 24 mRy.

With the impurity at the surface, finding a similar state between the two sizes of QDs is complicated by the surface; even *with* the removal of one atom from the surface to make the impurity sites similar, as discussed in §2 and shown in Fig. 1. In contrast to the case of the impurity at the center, no states near the highest occupied energy state were significantly localized near the impurity atom. However, there were significantly localized states below this energy level. An example of two such states is shown in Fig. 4. Physically, the impurity state at the surface is more bound than the corresponding impurity state at the center. At the center the bonding with the nearest neighbor layer of Se is complete with Cd. Substituting In for Cd introduces an extra electron that is relatively unlocalized. This is supported by the predominantly s projected density seen in Fig. 3. At the surface, however, the nearest neighbor layer of Se has only three neighboring Cd atoms, instead of four. The extra electron introduced when In is substituted for Cd therefore participates in bonding, resulting in a lower energy for that state.

Since the identification of a unique impurity related surface state for both sizes of QD isn’t possible, we proceed by comparing two states which are localized near the impurity atom, but not equivalent. The projected density of the chosen states is in Fig. 4. Other states were also found to be localized around the impurity. The selected states were chosen because they were the most localized states near the highest occupied energy state. For the 17 atom case the chosen state is at an energy of 0.778 Ry above the lowest occupied energy state. Within the energy spectrum of the 34 atom case, the chosen state is at an energy of 0.6530 Ry above the lowest occupied energy state of that system. To compare, the spacing between the energy level of the chosen state and the lowest occupied energy state has increased on the order of 100 mRy between the 34 and 17 atom QDs.

The observation that confinement effects at the surface are more pronounced than in the center of the QD is suggestive, but hardly convincing based on the ad hoc assumption made that the localized states chosen could be compared between the two sizes of QDs. In ongoing research we are investigating the charge density of these states to see if a more certain identification can be made. In addition, we’re looking at a 71 atom QD model (essentially another layer of Se and Cd) that mimics the surface bonding environment of the 17 atom case much more closely, with the hope of eliminating this ambiguity.

## 6 Conclusion

In identifying a reference energy, which is a necessary prerequisite of any quantitative analysis of quantum confinement, we encountered the complication that the most suitable energy level, the lowest occupied energy state, was itself affected by quantum confinement. By making a comparison to the case with no impurity, it was possible to quantify this discrepancy to find that the energy level spacing for states localized near the center of the QD increased 24 mRy between the 34 and 17 atom cases. For states localized near the surface, although identifying a suitable reference state was straightforward, unambiguously identifying a state near the surface in both the 17 and 34 atom cases was impossible due to complications at the surface. Our results suggest that the energy level spacing of such a state would increase on the order of 100 mRy in going from the 34 to the 17 atom QD. Furthermore, in identifying impurity states we found that doping at the center was necessary to introduce electrically active impurity states. Such states, either at or just above the highest occupied energy level, would be expected to contribute to transport and optical properties within these systems.

KEA acknowledges support from the UC Davis IGERT Program on Nanophases, NSF Grant No. DGE-9972741. CYF acknowledges support from NSF Grant No. INT-9872053.