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# AN XMM-NEWTON OBSERVATION OF 4U1755-33 IN QUIESCENCE: EVIDENCE FOR A FOSSIL X-RAY JET

## 1 Introduction

The LMXB 4U1755-33 had been a permanent feature of the X-ray sky since its discovery in the first all-sky X-ray survey by the Uhuru satellite in 1970 (Giacconi et al 1974), with a typical flux of $`100`$ $`\mu `$Jy. An observation by RXTE in January 1996 revealed that 4U1755-33 had turned off, with an upper limit to a flux of $``$ 1 $`\mu `$Jy (Roberts et al. 1996). The RXTE all sky monitor shows it has been quiescent since then, to the time of writing. 4U1755-33 has an orbital period of 4.4 hr, which was established from regular periodic dipping in the X-ray lightcurve (White et al. 1984), and confirmed in photometric variations in the 18–19 magnitude optical counterpart V4143 Sagittarii (Mason, Parmar & White 1985). Since the X-ray source turned off, the optical counterpart became fainter than V $`>`$ 22 (Wachter & Smale 1998).

When it was active 4U1755-33 was noted for having an ultrasoft X-ray spectrum, similar to that of black hole candidates (White & Marshall 1984, White et al. 1984). The spectral evidence for the compact object being a black hole was further strengthened when broad band observations revealed a hard X-ray tail, again similar to that seen in other black hole systems (Pan et al. 1995). However, the possibility that a neutron star might mimic this spectral signature has not been ruled out (see e.g. Seon et al. 1995 and references therein).

The study of LMXBs during quiescence, when the luminosity is a factor of 1 million or more fainter than the peak, has become an important tool to investigate the nature of the compact object and the physics of the accretion process (see e.g. Garcia et al. 2000). Observations with ASCA, Beppo-SAX and ROSAT were the first to detect faint emission from these LMXBs in quiescence with a luminosity of typically $`10^{32}`$ ergs s-1 with fluxes of $`10^{14}`$ ergs cm-2 s-1 (e.g. Menou et al. 1999). The luminosity of systems thought to contain a black hole appears to be significantly fainter than systems thought to contain a neutron star (e.g. Menou et al. 1999). This lower luminosity of the black hole systems has been attributed as due to the lack of a solid surface on the compact object and used as supporting the existence of the black hole event horizon (e.g. Garcia et al. 2000). These systems are also used to test models for the accretion disk emission e.g. the Advection Dominated Accretion Flow (ADAF) model (Narayan, McClintock & Yi 1996).

With the advent of XMM-Newton and Chandra it is possible to extend these studies using more sensitive observatories (e.g. Hameury et al 2002). In this paper we present the results of an observation of 4U1755-33 in its quiescent state using the European Space Agency’s XMM-Newton Observatory (Jansen et al 2001).

## 2 Results

### 2.1 The Observation

4U1755-33 was observed by the XMM-Newton observatory on March 3, 2001 starting at 05:13 hr UT and ending at 10:30 hr. XMM-Newton has three X-ray telescopes with two different types of CCD arrays in each focal plane. Two CCD cameras use MOS arrays and one a PN array. The data were processed using XMM-Newton Science Analysis System (SAS) version 5.3.3. Images were accumulated from the cleaned event files selecting good events as recommended in the users guide. Images were made for each CCD camera in the 0.5–4.5 keV band, 6.2–6.8 keV iron band and 0.5–10 keV band. The good time exposure in each camera was: MOS-1=18127s, MOS-2=18107s and PN=15359s.

The three images in the 0.5–4.5 keV band were summed together and the total image is shown in Figure 1. The position of 4U1755-33 is at the center of the image, and is marked with a circle. While many sources are seen in the image, there is none at the position of 4U1755-33. A striking aspect of the image is a $`7^{}`$ long jet-like feature of extended emission that passes through the position of 4U1755-33. There are several bright spots embedded in the extended emission, in particular on the southern side.

To examine the region around 4U1755-33 in more detail in Figure 2 we show the individual images from the PN camera and the summed MOS cameras for the 0.5–10 keV band. The lower two images zoom in on the position of 4U1755-33. We separate the MOS and PN cameras so that the gaps in the image caused by CCD chip boundaries or bad columns can be seen. The position of 4U1755-33 is marked on the PN image.

### 2.2 4U1755-33 in Quiescence

An upper limit to the flux from 4U1755-33 was obtained by selecting an optimum sized region around the source. A circle of radius 7 arc sec was used to minimize the contribution from the extended emission, this includes about 45% of the telescope point spread function (PSF). Because of the different energy response of the two types of CCD cameras and different coverage across the CCD we separately estimated an upper limit for the summed MOS and the PN images. By taking many different backgrounds across the image an average background count rate was estimated and found to be similar to the count rate at the position of 4U1755-33.

A three sigma upper limit was derived from the count rate in the source box using the statistics method described by Gehrels (1986). The upper limits derived for the summed MOS and PN are $`<3.4\times 10^4`$ count/s and $`<1.3\times 10^3`$ count/s in the 0.5–2 keV and $`<3.5\times 10^4`$ count/s and $`<1.4\times 10^3`$ count/s in the 2–10 keV bands. This was then corrected by a factor of 2.2 to correct for the portion of the telescope point spread function not included in the circle.

The corresponding flux level depends on the assumed spectrum. When active the spectrum of 4U1755-33 had a characteristic temperature of $``$ 2 keV and an equivalent hydrogen column density of $`5\times 10^{21}`$ cm-2 (White et al. 1984). The distance to 4U1755-33 is very uncertain with estimates ranging from 4 to 9 kpc (see Wachter and Smale 1998). Table 1 summarizes the various flux upper limits for the MOS and PN, using a bremsstrahlung model for two temperatures of 2 and 10 keV. The latter temperature is representative of other transient black hole systems detected in quiescence (e.g. Narayan et al. 1996). These upper limits are corrected for any attenuation by interstellar absorption. The MOS gives the most restrictive upper limits, which for the 2–10 keV band corresponds to $`3.6\times 10^{31}d_{4kpc}^2`$ ergs s-1 (where $`d_{4kpc}^2`$ is the distance in units of 4 kpc) assuming a 10 keV spectrum.

The ratios of the quiescent luminosity to the peak luminosity and the Eddington luminosity are other useful parameters to compare the relative activity across systems (e.g. Menou et al. 1999). This has been applied to transient systems, where there is well defined peak luminosity. For a steady source such as 4U1755-33 it is less clear that this is a meaningful parameter.

### 2.3 Extended Emission

The extended streak of emission centered on 4U1755-33 is suggestive of a two-sided jet ejected from this X-ray binary when it was active. Profiles along the extended emission were made by slicing the MOS image along the jet-like feature, and for comparison also along an offset position. These are shown in Figure 3 (the regions used are indicated in Figure 2). The bright point source seen passing through the lower slice gives a reference as to the size of the XMM-Newton telescope point spread function (PSF). The bright knots on the left side of 4U1755-33 appear somewhat broader than the PSF of the telescope, suggesting that they are not point sources.

Spectra were extracted from the MOS detectors for two different sized regions along the extended feature, centered on the position of 4U 1755-33, as indicated in Figure 2. A background spectrum was accumulated from a source free region parallel to the jet. The summed MOS spectra were fit to a number of different models: power law, thermal bremsstralung and a MEKAL plasma model. The statistics are poor and an acceptable fit is found for all three models. The PN camera has less uniform coverage because of gaps between the CCDs and bad columns, and was not used for the larger region.

For the inner region the best fit is a photon index of $`1.9\pm 0.9`$ with an equivalent Hydrogen column density of $`0.1\pm _{0.1}^{2.5}\times 10^{21}`$ cm-2 or if the column density is fixed to be $`3\times 10^{21}`$ cm-2, the interstellar value in that direction predicted from the HI map by Dickey & Lockman (1990), the photon index is $`2.6\pm 0.7`$. The bremsstralung and MEKAL models are poorly constrained with kT $`>`$ 0.7 keV and $`>`$ 1.7 keV respectively, even when the absorption is fixed at the interstellar value. Fitting together the MOS and PN spectra for this region give similar and consistent spectral fits. The summed MOS spectrum from the larger region gives a power law photon index of $`1.5\pm 0.4`$ and an absorption of $`0.15\pm _{0.11}^{0.15}\times 10^{21}`$ cm-2 with an unabsorbed 0.5–2 keV flux of $`6\times 10^{14}`$ ergs cm-2 s-1. If the absorption is fixed at the interstellar value gives a photon index of $`1.8\pm 0.3`$. The best fit bremsstralung model for the larger region gives a kT $`>`$ 4 keV. In Figure 4 the sum of the MOS spectra for the larger region is shown with the best fitting power law model for the inner region. There is a suggestion that the spectrum of the larger region has a high energy excess, perhaps from contaminating unresolved sources.

### 2.4 Bright Serendipitous Sources

There are many faint sources in the field, that previously would have been hard to detect when the bright X-ray binary was active, because of scattering in the telescopes. Three of these field sources stand out in the iron band image and these are indicated with circles in Figure 2. To investigate these sources we extracted PN spectra (because this detector has a harder response). The three spectra are shown in Figure 5. They are quite different, with source 1 (R.A.(J2000)=$`17^h59^m00^s.8`$ Dec(J2000)=$`33^o45^{\prime \prime }48^{}.5`$) displaying a prominent iron K line, source 2 (R.A.(J2000)= $`17^h57^m58^s.7`$ Dec(J2000)=$`33^o46^{}26^{\prime \prime }.5`$ ) a steeper featureless spectrum and source 3 (R.A.(J2000)= $`17^h59^m21{}_{}{}^{s}.6`$ Dec(J2000)= $`33^o53^{}14^{\prime \prime }.3`$) showing strong absorption. We summarize the spectral fits to a power law model in Table 2.

Three sources were previously detected from ROSAT observations, when 4U1755-33 was active and they are marked in Fig 2 with squares. These three ROSAT sources were the brightest sources after 4U1755-33 reported in the WGACAT ROSAT source catalog for this field (1WGA J1758.6-3341, 1WGA J1758.8-3341 and 1WGA J1759.3-3350). There were about eight other fainter detections reported in WGACAT that do not appear in the XMM-Newton image – we ascribed these to false detections generated by the scattered light from 4U1755-33.

Two of the three new ”iron band” sources in the XMM-Newton image are absorbed and would not have been detected by ROSAT which had a soft $`<`$ 2 keV spectrum. Source 2 should have been detected by ROSAT and examining the ROSAT PSPC field there is a faint source at this position with a 0.1–2 keV band count rate of $``$ 0.005 ct/s, consistent with that predicted.

The ASCA source counts (e.g. Kushino et al. 2002) predict in the 2–10 keV band 10 sources per square degree $`>10^{13}`$ ergs cm-2 s-1. The XMM-Newton field of view covers $``$ 0.25 square arc min, so 2–3 extragalactic sources above this flux is consistent the observation of 3 sources. While perhaps one of these sources might be galactic, it seems likely that at least two and probably all three are background AGN.

## 3 A Fossil Jet from 4U1755-33

The XMM-Newton image of the region surrounding 4U1755-33 reveals a 7 arc minute long jet-like structure, centered on the position of the LMXB. This is very suggestive that the jet was ejected from 4U1755-33 when it was X-ray active. 4U1755-33 is located at l=357o and b=-4.8o, i.e. well off the galactic plane. The X-ray dipping seen from this source indicate it is observed close to the orbital plane and so the jets would be expected to be symmetric, as observed. The jet runs at an angle of $`70^o`$ to the galactic plane, so it is unlikely to be associated with the galactic ridge.

Another possibility is that the emission is a scattering halo from dust intervening between the source. To produce such a narrow ridge would require a rather unusual geometry for the intervening material. The spectrum of a scattering halo would have a spectral index steeper by unity than that of the source (Xu, McCray & Kelley 1986). The spectrum of 4U1755-33 when it was active was very steep, with an equivalent photon index of order 4 (White et al 1984) – the opposite of that observed in the extended emission.

X-ray emission from jets has been observed by the Chandra X-ray observatory from many black hole systems, both galactic and extra-galactic. The spectra of these jets are typically power laws with a photon index ranging from $``$ 1.5 – 2.2 (e.g. Kaaret et al. 2002; Siemiginowska et al 2002; Wilson and Yang 2002), suggesting that non-thermal processes dominate. However, the jet from SS433 shows line emission indicating a hot gas with a temperature of $`10^7`$ to $`10^8`$ K. This should adiabatically cool along the jet (e.g. Brinkmann et al 1991), which is not seen from the 4U1755-33 jet, although recent Chandra observations demonstrate reenergization of the SS433 jet maybe possible (Migliari, Fender & Mendez 2002).

The quality of the 4U1755-33 jet spectra is not high enough to distinguish thermal or non-thermal models. When fit with a power law the 4U1755-33 jet has a photon index of 1.5 to 1.9, consistent with that measured from other galactic and extra-galactic jets. The knots in the 4U1755-33 jet are also very reminiscent of similar features seen in other X-ray jets (e.g. Wilson & Yang 2002). If 4U1755-33 is at a distance of 4 kpc, then a 3.5 arc min long jet corresponds to 4 pc. If the jet has a velocity of close to the speed of light, then it would take $`13`$ yr to expand to this length – consistent with the $`>`$ 25 yr active phase of 4U1755-33. If the jet is no longer being fed since the source has been quiescent, then we might expect to see a hole developing centered on 4U1755-33 and indeed there is some evidence for such a feature (Figure 1).

## 4 Discussion & Conclusions

The XMM-Newton observation reported here did not detect any quiescent emission from 4U1755-33. The upper limit to the source luminosity depends on the assumed spectrum and distance. If the source is at the lower end of the assumed ranges (a distance of 4 kpc and temperature of 2 keV) then the upper limit of $`10^{31}`$ ergs s-1 is comparable to other black hole transients in quiescence with similar orbital periods (Lasota & Hameury 1998; Narayan, Garcia & McClintock 2002), which would strengthen the black hole candidacy of 4U1755-33. If the distance is as far as 9 kpc and the underlying spectrum $``$10 keV, then the upper limit to the luminosity of $`10^{32}`$ ergs s-1 starts to overlap the area where both neutron stars and black holes accreting at low accretion rates are found (see Figure 4 in Lasota & Hameury 1998).

The transition of 4U1755-33 into a quiescent state has allowed the surrounding region to be studied in detail. A surprising result from this observation has been the detection of a faint extended X-ray jet that appears to have been ejected from 4U1755-33 . Jets are a common feature of black hole candidates in our galaxy and in AGN, and this result provides more circumstantial evidence that 4U1755-33 contains a black hole. The several parsec extent of the jet is consistent with a source that has been active for more than 25 yrs. Sensitive radio observations should be made to search for a radio counterpart to the X-ray jet. Future X-ray observations will confirm the jet nature of this feature by observing the expansion of the knots and the central hole. This will provide a rare opportunity to test jet propagation models.

## 5 Acknowledgements

We acknowledge the XMM-Newton science survey center staff Mike Watson and Wolfgang Pietsch for their insight and suggestions regarding these data.

## 6 References

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# Evolution in Quantum Causal Histories

## 1 Introduction

The quest for a quantum theory of gravity is now several decades old and has been studied with approaches ranging from string theory and non-commutative geometry to loop quantum gravity, spin foams, and discrete models of Planck-scale spacetime. Most of these take different interpretations of what a quantum theory of gravity should achieve, but with one thing in common: that it should be some merger of general relativity and quantum theory. The final goal has not yet been achieved, but all these approaches have brought to us new understandings of the problem.

We come to the motivation for this paper by putting together a consistent list of features, selectively chosen from among the various indications of what a quantum theory of gravity may be. Such a list is by no means unique, but we will find that it is fruitful; it leads to a new notion of quantum cosmology and a new formulation of evolution in a Planck-scale theory.

Our list is the following: 1) At energies close to the Planck scale, the description of spacetime as a continuous, $`3+1`$-dimensional manifold breaks down; this is the usual idea for regularization of quantum field theory. 2) Causality is still present in Planck-scale geometry. 3) Quantum theory is valid in Planck-scale physics. 4) In a fundamental theory of the universe, there should be a finite number of degrees of freedom in any finite region of the universe; this is supported by black hole entropy calculations from both string theory and loop quantum gravity, and Bekenstein’s physical arguments. 5) The theory should be background independent.

Quantum causal histories (QCH) were introduced in  as a formalism for quantum cosmology that realizes most of the above assumptions. The idea is to use a causal set (locally finite, partially ordered set) as the description of the causal structure of the universe. Quantum theory is present through the assignment of finite-dimensional Hilbert spaces to these events. They can be regarded as representing the fundamental building blocks of the universe at the Planck scale. The composite Hilbert space for two spacelike separated events is the tensor product of the individual Hilbert spaces. Evolution is implemented by unitary operators between complete pairs, special cases of sets of spacelike separated events which can be understood as isolated Planck-scale systems, or the discrete equivalent of successive Cauchy surfaces of an isolated component of spacetime.

Clearly, this implements the first four properties above. The fifth is more difficult (and will not be resolved here). Because it involves a fixed causal structure, a QCH is not a completely background independent description. Nevertheless, all other degrees of freedom are quantum, and with the algebraic treatment presented here this may be a step toward a truly background independent model.

Quantum causal histories can also describe causal spin foam models (see the review ). These are pre-spacetime models; that is, gravity and the familiar spacetime manifold are meant to be derived as the low-energy continuum approximation of such models. A particular example of a QCH is a causal spin network  and this was a principal motivation for the introduction of QCH’s. A variation on the idea of a QCH was applied to a spin foam model in .

However, as was already discussed in , the definition of QCH there does not adequately take into account the causal structure of the underlying causal set. In particular, the unitary evolution operators in that definition are indifferent to the individual relations interpolating between the ingoing and outgoing events. The same unitary evolution is admitted regardless of these individual relations. This means that the quantum evolution does not respect the underlying causal structure. Further, given two related events, there might not be a complete pair containing them, in which case we cannot say anything about the relation between states at the two events. These issues are discussed in detail in the next section.

In this paper we address all of the above issues by giving a revised definition for a quantum causal history in which the causal structure is faithfully reflected in the quantum causal history. We find that doing so requires working with algebras of operators, instead of Hilbert spaces, on the events. Following the above idea of local finiteness at the fundamental level, these algebras are simple matrix C-algebras. We find that a causal relation in the causal set corresponds to a completely positive map in the QCH. This is not surprising, since this is the most general kind of physical transformation allowed by quantum theory. We also show that these maps can be regarded as fundamental and the unitary operators of the original definition can be reconstructed from them with no loss of information.

As a quantum cosmology, a QCH is most naturally interpreted as describing the universe as a very large collection of open quantum mechanical building blocks. Unitary evolution arises only where there is a complete pair, which is the discrete analogue of an isolated system. This is much more general than a Wheeler-De Witt type of quantum cosmology. That “canonical” approach to quantum gravity is strongly dependent on global hyperbolicity and Cauchy surfaces. In contrast, QCH’s allow that hyperbolicity may dissolve in the quantum foam. This seems more likely to describe the apparent non-unitarity of black hole evaporation than does the more traditional approach. A QCH is also especially suited for describing the evolution of localized quantities without having to refer to a path integral or Hamiltonian constraint for the entire universe. Aside from cosmology, we see with hindsight that there are several further ways of interpreting a QCH; we discuss these in Section 6 and the conclusions.

Concretely, the present paper is an in-depth analysis of QCH’s and opens up several new possibilities for the concrete implementation of models of that type. For example, it is interesting, and potentially practical, that evolution in a QCH is almost identical to the quantum information theoretic description of quantum noise. Also, the continuous time analogue of the completely positive evolution in a QCH, is a master equation, already extensively used in quantum cosmology. We comment on these connections in the conclusions.

The outline of this paper is as follows. In Section 2, we review the original definition of quantum causal histories given in , as well as the definitions of the basic structures in a causal set that are needed for the rest of the paper. One of our main results is that the relations in a causal set correspond to completely positive maps in the QCH. In order to give the reader some intuition about these maps before they have to face the precise definition of a QCH and the following proof that unitary evolution can be reconstructed from them, we give in Section 3 a basic introduction to completely positive maps and a simple example. Section 5 is the revised, complete definition of a QCH. Although this was not a motivation for this work, this definition can be understood as an algebraic quantum field theory on a causal set, with the operator algebras being simple matrix C-algebras. We explain this in Section 6. In Section 7, we show that nothing is lost in going from the unitary operators of the original definition to the completely positive maps, since the former can be reconstructed from the latter, up to irrelevant phase factors. We discuss the interpretation of our results and future directions in the conclusions.

## 2 Review of Quantum Causal Histories

In this section we review quantum causal histories. They were defined in  as a general formalism for causal spin foams in quantum gravity 111We will not discuss specific spin foam models in the present article. For reviews and discussion of spin foams, see ..

An important and distinguishing feature of the geometry of spacetime (as opposed to space) is causal structure. If a spacetime is time-orientable and has no closed timelike curves, then its causal structure can be completely described as a partial order relation on the events (points) of the spacetime. The definition of the relation is that $`xy`$ (“$`x`$ precedes $`y`$”) if there exists a future-directed non-spacelike curve from $`x`$ to $`y`$. This relation is transitive, i.e., if $`xy`$ and $`yz`$ then $`xz`$, because future-directed curves can be concatenated. The assumption that there exist no closed timelike curves means precisely that $`xy`$ and $`yx`$ if and only if $`x=y`$. These are the defining properties of a *partial order relation*.

We are concerned here with a discrete analogue of a smooth spacetime. A *causal set* $`𝒞`$ is a locally finite, partially ordered set. That is, for any two events $`x,y𝒞`$, there exist (at most) finitely many events $`z𝒞`$ such that $`xzy`$.

If either $`xy`$ or $`yx`$, then we say that the events $`x`$ and $`y`$ are *related*. If two events are not related, then we say that they are *spacelike separated* and write $`xy`$.

An *acausal set* is a subset $`\xi 𝒞`$ such that all events in $`\xi `$ are spacelike separated to one another, i.e., $`x,y\xi xy`$. Acausal sets play the role of spacelike hypersurfaces in causal sets.

A causal set can usefully represented by the (directed) graph of elementary relations (Fig. 1). The set of vertices is simply $`𝒞`$. There is an edge $`xy`$ if $`xy`$ but there does not exist any $`z𝒞`$ such that $`xzy`$. There is a simple analogue of a future-directed non-spacelike curve in a causal set. A *future-directed path* is a directed path through the graph, that is, a sequence of events such that there exists an edge from each event to the next. A future-directed path is *future (past) inextendible* if there exists no event in $`𝒞`$ which is in the future (past) of the entire path. Note that this graph generates the partial ordering: $`xy`$ if and only if there exists a future directed path from $`x`$ to $`y`$.

From this, we can define complete future and past222These definitions are more restrictive than those given in previous papers.. An acausal set $`\xi `$ is a *complete future* of an event $`x`$ if $`\xi `$ intersects any future-inextendible future-directed path that starts at $`x`$. Similarly, an acausal set $`\xi `$ is a *complete past* of an event $`x`$ if $`\xi `$ intersects any past-inextendible future-directed path that ends at $`x`$.

In order to describe a local quantum structure on our causal set, we would like a (finite-dimensional) Hilbert space $`(x)`$ for every event $`x𝒞`$. For two spacelike separated events $`xy𝒞`$, the composite state space for $`\{x,y\}`$ is $`(\{x,y\})=(x)(y)`$. More generally, for any acausal set $`\xi 𝒞`$, $`(\xi )=_{x\xi }(x)`$.

In quantum mechanics, time evolution is unitary evolution between the Hilbert spaces at different times. When should we expect unitary maps between the Hilbert spaces for different acausal sets $`\xi ,\zeta 𝒞`$? Unitarity can be interpreted as meaning that no information is lost or added. We can only expect that no information is lost in evolving from $`\xi `$ to $`\zeta `$ if $`\zeta `$ is a complete future of $`\xi `$; otherwise, information coming from $`\xi `$ might “miss” $`\zeta `$. Likewise, we can only expect a state at $`\zeta `$ to be completely determined by one at $`\xi `$ if $`\xi `$ is a complete past of $`\zeta `$. When both of these conditions are satisfied — $`\xi `$ is a complete past of $`\zeta `$ and $`\zeta `$ is a complete future of $`\xi `$ — we call $`\xi `$ and $`\zeta `$ a complete pair and write $`\xi \zeta `$. We should expect a unitary map $`(\xi )(\zeta )`$ if and only if $`\xi \zeta `$. One can think of a complete pair as successive Cauchy surfaces of an isolated component of spacetime, or of all spacetime (see Fig. 1).

This leads to the definition of a quantum causal history given in . It consists of a causal set $`𝒞`$, a finite-dimensional Hilbert space $`(x)`$ for every $`x𝒞`$, and a unitary map $`u(\xi ,\zeta ):(\xi )(\zeta )`$ for any complete pair $`\xi \zeta `$, such that for $`\xi \upsilon \zeta `$,

$$u(\upsilon ,\zeta )u(\xi ,\upsilon )=u(\xi ,\zeta ).$$

With this definition, the unitary maps on the complete pairs tell us very little about the causal relations between the two acausal sets. There can be many configurations of the interpolating causal relations in a complete pair, for example:

The rules of a quantum causal history tell us that there is a unitary map $`u(\xi ,\zeta ):(\xi )(\zeta )`$, but not how it should depend on the interpolating causal relations.

This is insufficient. Consider for example the complete pair:

If we start with an unentangled pure state $`|\mathrm{\Psi }_x\mathrm{\Psi }_y(\xi )=(x)(y)`$, then this will evolve to $`|\mathrm{\Psi }^{}:=u(\xi ,\zeta )|\mathrm{\Psi }_x\mathrm{\Psi }_y(\zeta )`$. The state at $`z`$ is described by a density matrix, $`\rho _z=\mathrm{tr}_w|\mathrm{\Psi }^{}\mathrm{\Psi }^{}|`$. With this causal structure, the state at $`z`$ should be completely determined by that at $`y`$. In other words $`\rho _z`$ should be independent of $`|\mathrm{\Psi }_x`$. However, with the above definition of a quantum causal history, there is no restriction on $`u(\xi ,\zeta )`$ that would prevent $`\rho _z`$ from depending upon $`|\mathrm{\Psi }_x`$.

Another problem with this definition is the reliance on complete pairs. Given two related events $`xy`$, there may not exist a complete pair containing these events. If so, with this definition of a quantum causal history, we do not know anything about the relation between states at $`x`$ and $`y`$. There should be some relation, and the concept of quantum causal history must be refined to provide this.

In this paper we address all of the above issues by giving a revised definition of a quantum causal history in which the causal structure of $`𝒞`$ is faithfully reflected in the quantum causal history. We will define the QCH as an assignment of completely positive maps to pairs of causally related events. These maps relate the local observables at the causally related events. In the next section we introduce the definition of a completely positive map on open quantum mechanical systems, in order to provide some intuition for the evolution in QCH before giving the new definition and results in Sections 5 and 7.

## 3 Completely Positive Maps

An ordinary quantum mechanical system may be isolated, or it may be coupled to some environment. The states of the system can be described with density matrices and the most general evolution that quantum mechanics allows for such a system is a linear, trace-preserving, completely positive (CP) map. In this section we define CP maps and discuss their physical interpretation.

Consider a system $`S`$ in some mixed state given by $`\rho `$, a density matrix on its Hilbert space. Let $`S`$ interact with an environment $`E`$, also in a mixed state $`\rho _E`$. The evolution of the joint system is given by a unitary operator $`U`$. The process could be such that it is not feasible to extract the system $`S`$ again, but instead we extract $`S^{}`$, which has a density matrix $`\rho ^{}`$. See Fig.2. The transformation from $`\rho `$ to $`\rho ^{}`$ is given by a map

$$\phi :\rho \rho ^{}$$

of the form

$$\phi (\rho )=\mathrm{tr}_{\mathrm{env}}\left[U(\rho \rho _E)U^{}\right].$$

Such generic transformations from a quantum system to another are maps from the set of density matrices on $`S`$ to the set of density matrices on $`S^{}`$ that satisfy the following conditions:

*Linear on the set of density matrices:* a probabilistic mixture of inputs leads to a probabilistic mixture of outputs, i.e., for probabilities $`\{p_i\}`$,

$$\phi \left(\underset{i}{}p_i\rho _i\right)=\underset{i}{}p_i\phi (\rho _i).$$

*Trace-preserving:* $`\mathrm{tr}(\phi (\rho ))=\mathrm{tr}(\rho )=1`$. This simply means that the normalization is preserved for any density matrix. The total probability for *anything* to happen is, and remains, $`1`$.

*Positive:* Probabilities are never negative, and so a density matrix has to be a positive operator (i.e., self-adjoint with only non-negative eigenvalues) in order to describe a physical system. This is preserved by $`\phi `$: if $`\rho `$ is positive, then $`\phi (\rho )`$ is also positive. Note that this implies that $`\phi (a^{})=\phi (a)^{}`$ for any matrix $`a`$.

*Completely positive:* It turns out that positivity is not enough for $`\phi `$ to describe a physical process. Suppose that we couple the system $`S`$ to another system $`E`$ that has trivial dynamics, $`1_E`$. For all such trivial extensions, $`1_E\phi `$ should also be positive. This is the condition of complete positivity. Complete positivity ensures that the evolution of $`S`$ is extendible in a trivial way to a physical evolution in a larger system $`ES`$. It is useful because it covers the case where $`S`$ is initially entangled with some distant isolated system333A standard example of an operation that is positive but not completely positive, and also not a physical operation on a system is taking the transpose of the density matrix. See , p.369..

A completely positive map on density matrices is equivalent to a completely positive map of observable operators in the opposite direction (in this case, backwards in time). A trace-preserving CP map of density matrices is dual to a unital444Unital means that $`11`$. CP map of observables. The most general setting for completely positive maps is between C-algebras (see ). In that context, there are many important tools for working with CP maps. In particular, the Stinespring construction shows that any unital CP map from a C-algebra to the algebra of bounded operators on a Hilbert space can be written in a universal form, as a representation of the C-algebra on a larger Hilbert space, composed with the projection onto the smaller Hilbert space.

## 4 From Unitary to Completely Positive Maps

A quantum causal history can be reexpressed in terms of matrix algebras. Nothing is lost but trivial phase factors.

To any event $`x𝒞`$, we associate the algebra,

$$𝒜(x):=[(x)]\text{,}$$

of matrices acting on $`(x)`$. Likewise, for any acausal $`\xi 𝒞`$ there is the algebra,

$$𝒜(\xi ):=[(\xi )]=\underset{x\xi }{}𝒜(x)\text{.}$$

The inner products on the Hilbert spaces lead to involutions on the algebras. In this way, they can be regarded as C-algebras.

What do the unitary maps $`u`$ give us? For a complete pair $`\xi \zeta `$, $`u`$ determines a $``$-isomorphism,

$$\phi (\xi ,\zeta ):𝒜(\zeta )\stackrel{~}{}𝒜(\xi ),au^{}(\xi ,\zeta )au(\xi ,\zeta )\text{.}$$

If we are only interested in states (and not phase-factors), then $`\phi `$ does not lose any important information from $`u`$.

Note that the maps $`\phi `$ are directed backward in time. This is because we are regarding the matrix algebras as consisting of observable operators acting on the Hilbert spaces of local states. This is equivalent to a map of states (density matrices) in the other direction. Indeed, states should evolve into the future. However, because the unitary maps we are starting with are invertible, everything that we are doing can be expressed equivalently with time reversed.

What does $`u`$ give us more locally? If $`z\zeta `$, then $`𝒜(z)`$ can be naturally thought of as a unital subalgebra of $`𝒜(\zeta )`$. Thus, when $`\xi \zeta `$ and $`z\zeta `$, there is a unital $``$-homomorphism, $`\phi (\xi ,z):𝒜(z)𝒜(\xi )`$, given by restricting $`\phi (\xi ,\zeta )`$ to $`𝒜(z)`$. However, this is as far as homomorphisms will go. For $`x\xi `$ and $`z\zeta `$ the naturally induced map $`𝒜(z)𝒜(x)`$ is not a homomorphism; it is only completely positive. See fig.3.

Before describing the construction, we should note some properties of the algebras that we are working with. They are simple, finite-dimensional matrix algebras defined on Hilbert spaces. As such, they can be viewed in several ways and have convenient structures that are not available with most infinite-dimensional algebras. We have already noted that they are C-algebras. They are also von Neumann algebras, and because they are simple, they are (type I) von Neumann factors. We will make use of the trace on such an algebra; however, we will take advantage of the finiteness and use the normalized trace, given by the formula,

$$\tau (a):=\mathrm{tr}a/\mathrm{tr}1.$$

The advantage of this will be to maintain the time-reversal symmetry of the formalism as explicitly as possible; the disadvantage is a slightly unorthodox normalization for density matrices ($`\rho =1`$ is correctly normalized).

Using the trace and the involution, we can construct an inner product on a matrix algebra,

$$a|b:=\tau (a^{}b)\text{,}$$

Making the algebra into a Hilbert space as well. Since our algebras are Hilbert spaces, the linear maps among them have adjoints. In particular, if $`v:AB`$ is a linear map respecting the involution $``$, the definition of its adjoint, $`v^{}`$ reduces to the property that for any $`aA`$ and $`bB`$, $`\tau _A[av^{}(b)]=\tau _B[v(a)b]`$. We denote the adjoint of a map with a dagger to avoid confusion with the C-algebra involution $`aa^{}`$.

The adjoint of a homomorphism will not generally be a homomorphism, however, it will be a completely positive (CP) map. The adjoint of any CP map is CP. If $`v:AB`$ is CP, and $`A^{}A`$ and $`B^{}B`$ are subalgebras, then define the *reduction* of $`v`$ to $`A^{}B^{}`$ to be the CP map $`i_B^{}vi_A`$, where $`i_A:A^{}A`$ and $`i_B:B^{}B`$ are the inclusions.

$$\begin{array}{ccc}A^{}& \stackrel{i_A}{}& A\\ & & v& & \\ B^{}& \stackrel{i_B}{}& B\end{array}$$

## 5 Quantum Causal Histories Redefined

A quantum causal history thus leads to CP maps for pairs of events. Specifically, if $`\xi \zeta `$, $`x\xi `$, and $`z\zeta `$, then $`\phi (x,z):𝒜(z)𝒜(x)`$ is the reduction of $`\phi (\xi ,\zeta )`$. Maps for pairs of related events give a more local description of a quantum causal history than maps for complete pairs of acausal sets. In a local description, we should regard the maps $`\phi (x,z)`$ as fundamental, and specify consistency conditions on them. This leads to two questions, do local consistency conditions exist, and is any information lost in going from global homomorphisms to local CP maps? The answers, we will show, are yes and no.

There is one circumstance in which the adjoint of a homomorphism is another homomorphism.

###### Theorem 1.

If $`v:A\stackrel{~}{}B`$ is an isomorphism, then $`v^{}:BA`$ is its inverse (also an isomorphism).

###### Proof.

Homomorphisms in this category are trace-preserving. So, for $`aA`$ and $`bB`$,

$$\tau _B[v(a)b]=\tau _B\left[v(av^1(b))\right]=\tau _A[av^1(b)]\text{.}$$

Thus $`v^1=v^{}`$. ∎

So, for $`\xi \zeta `$, $`\phi (\xi ,\zeta )`$ and $`\phi ^{}(\xi ,\zeta )`$ are both isomorphisms. There is thus a time-reversal covariance; this should be reflected in our axioms.

States on matrix algebras are all given by density matrices. Specifically, a density matrix is a positive matrix $`\rho `$ with $`\tau (\rho )=1`$; the expectation value of a matrix $`a`$ is $`\tau (a\rho )`$. The map of algebras $`\phi (x,y):𝒜(y)𝒜(x)`$ induces a pullback map from states at $`x`$ to states at $`y`$. This is simply the adjoint $`\phi ^{}(x,y)`$ applied to density matrices. When the map of algebras is a homomorphism, the map of states will take pure states to pure states.

Suppose that $`\xi `$ and $`\zeta `$ are acausal sets, not necessarily a complete pair, but that $`\zeta `$ is a complete future of $`\xi `$. In this case, no information should be lost in going from $`\xi `$ to $`\zeta `$, and pure states should map to pure states. Thus, there should be a homomorphism $`\phi (\xi ,\zeta ):𝒜(\zeta )𝒜(\xi )`$. Conversely, if instead $`\xi `$ is a complete past of $`\zeta `$, then there should exist $`\phi (\xi ,\zeta ):𝒜(\zeta )𝒜(\xi )`$ such that $`\phi ^{}(\xi ,\zeta )`$ is a homomorphism.

Suppose that $`yz`$ and that $`\xi `$ is a complete past of both. The homomorphisms $`\phi (\xi ,y)`$ and $`\phi (\xi ,z)`$ are restrictions of $`\phi (\xi ,\{y,z\})`$. So, for $`a𝒜(y)`$ and $`b𝒜(z)`$,

$$\phi (\xi ,y)(a)\phi (\xi ,z)(b)=\phi (\xi ,\{y,z\})(ab)=\phi (\xi ,z)(b)\phi (\xi ,y)(a)\text{.}$$

Thus the images of $`\phi (\xi ,y)`$ and $`\phi (\xi ,z)`$ must commute.

If such $`\phi `$’s exist, and the $`\phi (x,y)`$’s are reductions of them, then they will satisfy the following properties.

###### Definition.

A quantum causal history consists of a simple matrix C-algebra $`𝒜(x)`$ for every event $`x𝒞`$ and a completely positive map $`\phi (x,y):𝒜(y)𝒜(x)`$ for every pair of related events $`xy`$, satisfying the following axioms.

*Axiom 1:* (Extension) For any $`y𝒞`$ and $`\xi 𝒞`$ a complete past of $`y`$, there exists a homomorphism

$$\phi _\mathrm{P}(\xi ,y):𝒜(y)𝒜(\xi )\text{,}$$

such that for each $`x\xi `$, the reduction of $`\phi _\mathrm{P}(\xi ,y)`$ to $`𝒜(x)𝒜(\xi )`$ is $`\phi (x,y)`$. Likewise, for any $`\zeta 𝒞`$ a complete future of $`y`$, there exists a map

$$\phi _\mathrm{F}(y,\zeta ):𝒜(\zeta )𝒜(y)\text{,}$$

such that $`\phi _\mathrm{F}^{}(y,\zeta )`$ is a homomorphism and for any $`z\zeta `$, the reduction (restriction) of $`\phi _\mathrm{F}(y,\zeta )`$ to $`𝒜(z)𝒜(y)`$ is $`\phi (y,z)`$. See Fig.5

*Axiom 2:* (Spacelike Commutativity) If $`yz𝒞`$ and $`\xi 𝒞`$ is a complete past of $`y`$ and $`z`$, then the images of $`\phi _\mathrm{P}(\xi ,z)`$ and $`\phi _\mathrm{P}(\xi ,y)`$ (in $`𝒜(\xi )`$) commute. Likewise, if $`\zeta 𝒞`$ is a complete future of $`\{x,y\}`$, then the images of $`\phi _\mathrm{F}^{}(x,\zeta )`$ and $`\phi _\mathrm{F}^{}(y,\zeta )`$ commute. See Fig.6.

*Axiom 3:* (Composition) If $`\zeta `$ is a complete future of $`x`$ and a complete past of $`y`$, then $`\phi (x,y)=\phi _\mathrm{F}(x,\zeta )\phi _\mathrm{P}(\zeta ,y)`$.

## 6 Quantum Fields on Causal Sets

This notion of quantum causal history can also be motivated from the ideas of algebraic quantum field theory. Algebraic quantum field theory (see ) is a general approach to quantum field theory based on algebras of local observables, the relations among them, and their representations. The correct choice of axioms is still a matter of research, but for our purposes, these subtleties are largely irrelevant.

An algebraic quantum field theory associates a von Neumann algebra to each causally complete region of spacetime. This generalizes easily to causal sets. The following definitions are exactly the same as for continuous spacetime. For any subset $`X𝒞`$, define the *causal complement* as

$$X^{}:=\{y𝒞xX:xy\}$$

the set of events which are spacelike to all of $`X`$. The *causal completion* of $`X`$ is $`X^{\prime \prime }`$, and $`X`$ is *causally complete* if $`X=X^{\prime \prime }`$. A causal complement is always causally complete (i.e., $`X^{\prime \prime \prime }=X^{}`$).

In the most restrictive axiomatic formulation of algebraic quantum field theory there is a von Neumann algebra $`𝒜(X)`$ for every causally complete region; These all share a common Hilbert space. Whenever $`XY`$, $`𝒜(X)𝒜(Y)`$. For any causally complete region $`X`$, $`𝒜(X^{})`$ is $`𝒜(X)^{}`$, the commutant of $`𝒜(X)`$. The algebra associated to the causal completion of $`XY`$ is generated by $`𝒜(X)`$ and $`𝒜(Y)`$.

Some of the standard arguments about the properties of the local von Neumann algebras are valid for causal sets; some are not. The algebras should all be simple (i.e., von Neumann factors) because the theory would otherwise have local superselection sectors. For continuous spacetime it is believed that the local algebras should be type III1 hyperfinite factors; however, the reasoning involves the assumption that there exists a good ultraviolet scaling limit. This does not apply here; the small-scale structure of a causal set is discrete and not self similar at all.

Instead, it seems reasonable (following property 4 in the introduction) that only a finite amount of structure should be entrusted to each event. In other words, each von Neumann algebra should be a finite-dimensional matrix algebra. In von Neumann algebra terms, these are finite type I factors.

Consider the causal completion $`\xi ^{\prime \prime }`$ of a finite acausal set $`\xi `$; $`𝒜(\xi ^{\prime \prime })`$ should be generated by the algebras $`𝒜(x)`$ for $`x\xi `$. In fact, these algebras should commute, and therefore

$$𝒜(\xi ^{\prime \prime })=𝒜(\xi )=\underset{x\xi }{}𝒜(x).$$

Evolution by homomorphisms is sometimes possible. If $`\xi `$ and $`\zeta `$ are acausal sets such that $`\zeta \xi ^{\prime \prime }`$, then $`\zeta ^{\prime \prime }\xi ^{\prime \prime }`$ and so $`𝒜(\zeta )𝒜(\xi )`$. This inclusion is the evolution homomorphism when $`\xi `$ is a complete past of $`\zeta `$.

Not surprisingly, simple matrix algebras are much easier to work with than type III von Neumann factors. Using the (unique) normalized trace, any state is given by a density matrix. Recall that the adjoint maps $`\phi ^{}(x,y)`$ in a quantum causal history are the induced maps on density matrices.

Suppose that $`\rho 𝒜(x)`$ is a density matrix at $`x`$. The density matrix $`\phi ^{}(x,y)(\rho )𝒜(y)`$ is the best approximation to $`\rho `$ among density matrices at $`y`$, in the sense that it minimizes the trace norm of the difference. The trace norm metric on density matrices is equal to the metric on states induced by the operator norm on observables.

So, we see that the obvious notion of an algebraic quantum field theory on a causal set, with the physically reasonable assumption of finite algebras on events, gives the structure of a QCH. The two concepts intersect, but are not equivalent.

One could ignore the arguments about entropy *et cetera* and consider a field theory with infinite algebras on events; however, depending upon the choice of algebras, even this might be described by some suitable generalization of a QCH. Likewise, a given QCH cannot necessarily be derived from an algebraic quantum field theory.

This does mean that the structure of a QCH encompasses a reasonable notion of a quantum field theory, and hence is capable of describing matter degrees of freedom. It also indicates how quantum fields on curved spacetime might be obtained as a limit of some quantum gravity model based on QCH’s. Finally, this gives the skeptical reader another possible motivation for considering quantum causal histories.

## 7 Unitary Maps from CP Maps

In this section we show that, if we start with the CP maps on the causal relations as the fundamental evolution operators, we can recover the unitary operators between the complete pairs.

The main result is that the axioms in the definition of a quantum causal history imply the following theorem:

###### Theorem 2.

For any acausal sets $`\xi ,\zeta 𝒞`$, if $`\zeta `$ is a complete future of $`\xi `$ or $`\xi `$ is a complete past of $`\zeta `$ then there exists a unique map

$$\phi (\xi ,\zeta ):𝒜(\zeta )𝒜(\xi )$$

such that

1. For any $`x\xi `$ and $`z\zeta `$, the reduction of $`\phi (\xi ,\zeta )`$ to $`𝒜(z)𝒜(x)`$ is $`\phi (x,z)`$.
2. If $`\xi `$ is a complete past of $`\zeta `$, then $`\phi (\xi ,\zeta )`$ is a homomorphism.
3. If $`\zeta `$ is a complete future of $`\xi `$, then $`\phi ^{}(\xi ,\zeta )`$ is a homomorphism.
4. If $`\xi \zeta `$ is a complete pair, then $`\phi (\xi ,\zeta )`$ is an isomorphism.
5. If $`\xi \upsilon \zeta `$, then $`\phi (\xi ,\upsilon )\phi (\upsilon ,\zeta )=\phi (\xi ,\zeta )`$.

In order to prove this, we first need to prove the uniqueness aspect. Let $`A,B_1,B_2`$, *et cetera* be (finitely many) simple, finite-dimensional, matrix algebras. Let $`B=_kB_k`$. Any unital homomorphism $`AB`$ has a reduction $`AB_k`$ for each $`k`$. We need to show that two distinct homomorphisms will have distinct reductions.

Let $`\iota :AB`$ be some unital homomorphism. Any other unital homomorphism can be obtained from this by composing it with an automorphism of $`B`$. All homomorphisms in this category are injective, so to simplify notation, regard $`A`$ as a subalgebra of $`B`$ and $`\iota `$ as the natural inclusion. First we prove the result at the Lie algebra level.

Denote the canonical inclusions by $`j_k:B_kB`$. The reductions of $`\iota `$ are simply $`j_k^{}\iota `$. For any $`\beta B`$, define $`\mathrm{ad}_\beta :BB`$ by $`\mathrm{ad}_\beta (a)=[\beta ,a]_{}`$.

###### Lemma 3.

For any $`\beta B`$, if $`j_k^{}\mathrm{ad}_\beta \iota =0`$ for all $`k`$, then $`\mathrm{ad}_\beta \iota =0`$.

###### Proof.

Let $`CB`$ be the subspace spanned by the $`B_k`$’s. By the hypothesis, for any $`aA`$, $`[\beta ,a]_{}`$ must be orthogonal555We are using the structure of $`B`$ as a Hilbert space. to every $`B_k`$, and thus to $`C`$. Hence for any $`cC`$,

$$0=\tau (c[\beta ,a]_{})=\tau (\beta [a,c]_{})\text{.}$$

So $`\beta [A,C]^{}`$. We need to show that $`[A,C]^{}A^{}`$ (the commutant of $`A`$). The orthogonal complement of $`A^{}`$ is $`[A,A]`$, so we simply need to prove that $`[A,A][A,C]`$.

$`C`$ is closed as a Lie algebra and acts unitarily on $`B`$ by $`\mathrm{ad}`$. $`C`$ generates $`B`$ as an algebra, therefore the only part of $`B`$ commuting with $`C`$ is the center, $`B`$. This is thus the only trivial $`C`$-subrepresentation in $`B`$, and so $`[B,C]=[B,B]`$. $`[A,C]=\mathrm{ad}_C(A)`$ is the sum of the nontrivial irreducible $`C`$-representations which intersect with $`A`$. Thus indeed $`[A,A][A,C]`$, and the claim is proven. ∎

###### Lemma 4.

Any homomorphism distinct from $`\iota `$ will have reductions distinct from those of $`\iota `$.

###### Proof.

Let $`H:=\{h\mathrm{Aut}Bj_k^{}h\iota =j_k^{}\iota k\}`$ be the subgroup that leaves the reductions of $`\iota `$ invariant and $`B^H`$ the subalgebra of $`H`$-invariant elements. $`\mathrm{Aut}A^{}\mathrm{Aut}B`$ leaves $`\iota `$ invariant, so $`\mathrm{Aut}A^{}H`$ and $`B^HB^{\mathrm{Aut}A^{}}=A`$. $`H`$ is compact, so we can construct the orthogonal projection $`p:BB^HB`$ by averaging over $`H`$. Each map $`j_k^{}\iota `$ factors through $`p`$,

$$j_k^{}\iota =j_k^{}p\iota \text{.}$$

Let $`\beta A`$ be any element commuting with $`B^H`$. For any $`aA`$ and $`bB^H`$,

$$\tau (b[\beta ,a]_{})=\tau (a[b,\beta ]_{})=0\text{,}$$

so $`p\mathrm{ad}_\beta =0`$. Thus

$$j_k^{}\mathrm{ad}_\beta \iota =j_k^{}\iota \mathrm{ad}_\beta =j_k^{}p\iota \mathrm{ad}_\beta =j_k^{}p\mathrm{ad}_\beta \iota =0\text{.}$$

Therefore $`\beta AA^{}=`$. This implies that $`B^H=A`$.

Any other homomorphism can be written as $`\alpha \iota `$ with $`\alpha \mathrm{Aut}B`$. If this is distinct from $`\iota `$ then $`\alpha \mathrm{Aut}A`$, but if $`\alpha \iota `$ has the same reductions as $`\iota `$ then $`\alpha H`$. We would then have $`H`$ larger than just $`\mathrm{Aut}A^{}`$ and thus $`B^H`$ would have to be a *proper* subalgebra of $`A`$. ∎

###### Proof of Theorem 2.

Lemma 4 implies the uniqueness of the $`\phi _\mathrm{P}(\xi ,y)`$ in Axiom 1. If $`\xi `$ is a complete past of $`\zeta `$, then if a homomorphism $`\phi _\mathrm{P}(\xi ,\zeta ):𝒜(\zeta )𝒜(\xi )`$ exists with the $`\phi _\mathrm{P}(\xi ,z)`$’s (for $`z\zeta `$) as its reductions, it can be reconstructed by multiplying the $`\phi _\mathrm{P}(\xi ,z)`$’s together, so $`\phi _\mathrm{P}(\xi ,\zeta )`$ is unique. Conversely, because of Axiom 2, we *can* multiply together the $`\phi _\mathrm{P}(\xi ,z)`$’s to define $`\phi _\mathrm{P}(\xi ,\zeta )`$.

Analogously, for $`\zeta `$ a complete future of $`\xi `$, a unique map $`\phi _\mathrm{F}(\xi ,\zeta )`$ exists, satisfying the requirements of Property 3.

Suppose that both of these are true. That is, $`\xi \zeta `$ is a complete pair. We need to show that $`\phi _\mathrm{P}(\xi ,\zeta )=\phi _\mathrm{F}(\xi ,\zeta )`$ and is an isomorphism.

Because all homomorphisms in this category are injective, the existence of homomorphisms in both directions between $`𝒜(\xi )`$ and $`𝒜(\zeta )`$ shows that they are of equal dimension and therefore isomorphic. These homomorphisms must therefore be isomorphisms.

So, $`\phi _\mathrm{F}^{}(\xi ,\zeta )`$ is an isomorphism, and by Theorem 1, $`\phi _\mathrm{F}(\xi ,\zeta )`$ is its inverse. The reductions of $`\phi _\mathrm{F}(\xi ,\zeta )`$ are the same as for $`\phi _\mathrm{P}(\xi ,\zeta )`$ and as it is a homomorphism, the above uniqueness implies $`\phi _\mathrm{P}(\xi ,\zeta )=\phi _\mathrm{F}(\xi ,\zeta )`$.

Now suppose that $`\xi \upsilon \zeta `$. Let $`x\xi `$ and $`y\zeta `$. By what we have proven so far, $`\phi _\mathrm{F}(x,\upsilon )`$ is a reduction of $`\phi (\xi ,\upsilon )`$. By Axiom 3, $`\phi (x,y)=\phi _\mathrm{F}(x,\upsilon )\phi _\mathrm{P}(\upsilon ,y)`$. So, $`\phi (x,y)`$ is a reduction of $`\phi (\xi ,\upsilon )\phi _\mathrm{P}(\upsilon ,y)`$. By Lemma 4, since the reductions are the same, we must have that $`\phi _\mathrm{P}(\xi ,y)=\phi (\xi ,\upsilon )\phi _\mathrm{P}(\upsilon ,y)`$. Using Lemma 4 again, this shows that $`\phi (\xi ,\upsilon )\phi (\upsilon ,\zeta )=\phi (\xi ,\zeta )`$. ∎

We have then shown that the system of isomorphisms associated to complete pairs can be reconstructed from the local information of CP maps associated to pairs of events. Because $`𝒞`$ is assumed to be locally finite, there is no problem in going from these isomorphisms of algebras to a system of unitary maps satisfying the original definition of a quantum causal history; the only arbitrariness is a choice of irrelevant phase factors.

On the other hand, the local formulation is restrictive. Not every choice of unitary maps for complete pairs can be expressed in terms of CP maps in this way. This formulation enforces local causality.

## 8 Conclusions

In this paper, we have provided a complete definition of a quantum causal history, a pre-spacetime framework for a quantum theory of gravity in which there is a simple matrix algebra of operators for every event in the universe (represented by a causal set) and a completely positive evolution map for every causally related pair of events. These represent the transfer of quantum information between events in the quantum spacetime. We showed that the axioms in the definition allow us to reconstruct the unitary evolution between complete pairs, a necessary step since complete pairs correspond to isolated systems.

In the picture of the universe as a QCH, it can be thought of as a very large collection of quantum-mechanical building blocks. Everything is (locally) finite, both the dimensionality of these systems as well as the causal set. We regard this as a simple way to model the idea that there is a finite number of fundamental degrees of freedom in a finite region of the universe. Although there is certainly no hard evidence for this, such ideas are supported by Bekenstein’s arguments, by the black hole entropy calculations from both string theory and loop quantum gravity, and is related to holographic ideas and the arguments for a many-Hilbert space M-theory in . Even independent of such motivations, finiteness allows significant simplifications which we have been able to exploit in this paper.

It may be possible to generalize a QCH to use some infinite-dimensional algebras. Theorem 2 may extend to type II1 von Neumann factors, which have finite traces. However, we have not investigated this possibility in detail because the physical motivations for using matrix algebras are much stronger.

It is interesting to note the multiple ways that quantum causal histories can be motivated, including:

1. The original definition considering them as the general formalism for causal spin networks .
2. As an algebraic quantum field theory on a causal set (Section 6).
3. As an alternative to the usual quantum cosmology of a wavefunction of the universe evolving according to the Wheeler-De Witt equation. A QCH is a framework for quantum cosmology that is not restricted to globally hyperbolic spacetimes, as is the case with a WDW-type quantum cosmology. This is discussed in more detail in .
4. The local evolution in a QCH is well-suited for addressing the important problem of identifying localized propagating degrees of freedom in a spin foam, without having to use the entire partition function.
5. Precisely the same objects that we used (matrix algebras and CP maps) are basic tools in quantum information theory. Conceptually, this suggests that the universe modeled as a QCH is nothing but a background-independent quantum computer. More practically, the analogue of the much sought-after propagating “particle” in a spin foam, in quantum information theoretic language, is a quantum channel. Tools such as the operator-sum representation of CP maps, and even ideas from the theory of error-correction in quantum computation, might be used to identify such objects.

There is an important clarification we should make. If quantum causal histories are motivated via 2 above, then this is not gravity, but a kind of quantum field theory on a peculiar background. This is related to the issue of the *given* causal set that a QCH is built on. If the procedure is simply “given a causal set $`𝒞`$, a QCH is constructed via the procedure of Section 5,” then this cannot have much to do with a dynamical theory of space-time. Unless, somehow, all the gravitation degrees of freedom are in the algebras and $`𝒞`$ is some auxiliary background, but we are not aware of such a scheme. In the quantum causal histories motivated from spin foams in quantum gravity (4 above), there is an further step. The partition function for a (causal) spin foam model includes a sum over all causal sets. This is the usual path integral formulation of quantum gravity, with each term in the path integral being a QCH. It would be very interesting to understand if there is a way for a QCH to be a dynamical quantum space-time without the summation of a path integral. For this, one would need the causal set and the algebras to “interact” with each other.

The reason why there are so many ways to understand quantum causal histories is partly the general nature of a CP map. It is, after all, the most general physical transformation allowed by quantum theory. Completely positive maps already appear in several places in quantum cosmology and we close this paper by referring to a few examples.

In the context of continuous time evolution, master equations are the familiar tools used to describe quantum noise, for example in quantum optics. These are differential equations, governing the non-unitary evolution of the density matrices of dissipative quantum systems (e.g., ). When a master equation is integrated, the evolution of the density matrix for a finite time-step is given by a completely positive map.

Another interesting comparison is between our CP maps and decoherence. The term decoherence is used in the literature both to describe quantum noise, and the more specific process of phase damping that is believed to play a role in the emergence of classicality (see, for example, ). Using decoherence to mean the second, we note that it is possible to incorporate processes of that type in a quantum causal history. In , an interesting scheme for describing decoherence was proposed that is closely related to quantum causal histories.

In this new formulation, with the completely positive maps as the fundamental evolution operators, we obtain a quantum cosmology in which the universe is simply a very large collection of finite quantum systems. The information gets shuffled around, according to the causal structure. Local observers can lose information simply because, by causality, it is not available to them. This is much like information loss due to the presence of a horizon.

Finally, we note that there are several tools that can be used for the practical implementation of CP maps in a specific model. These include the operator-sum representation that is frequently used in quantum information theory (see , chapter 8 and  for excellent reviews, and, for example,  for the case of dimensionality change from input to output), and the Stinespring construction in operator algebras .

## Acknowledgments

We are very grateful to the Jesse Phillips Foundation for providing the funds that brought us together in Berlin. FM would like to thank Barbara Terhal for very useful pointers to the relevant literature in quantum information theory, Mike Mosca and David Poulin for discussions on this subject, Lee Smolin and Olaf Dreyer for their comments on this work, and the Albert Einstein Institute, Golm, where part of this work was carried out. Part of this work was supported by NSF grant PHY-0090091.


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# The singular inverse square potential, limit cycles and self-adjoint extensions

## Acknowledgments

The work of M.B. was supported by the National Fund for Scientific Research, Belgium and that of S.A.C. by NSF grant PHY-0070938. We thank Silas Beane for providing us with details of the numerical calculations of Ref. Beane  and Mary Alberg for a communication about our plots of the analytical solutions.


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# Mat. Res. Soc. Symp. Proc. Vol. 718 (Perovskite Materials) 25-33 (2002) Structural Aspects of Magnetic Coupling in CaCu3Mn4O12 and CaCu3Ti4O12

## I Introduction

The mineral CaTiO3, discovered in 1839 in the Ural Mountains and named after Count von Perovski, is the prototype of what has since been found to be a large class of ABO3 perovskite materials. The ideal structure has a simple cubic Bravais lattice with A atoms on the corners, B atoms at the center, and oxygens on the face. Alternatively, the structure is made up of BO6 corner-shared octahedra, with the A atom placed in the interstitial regions between eight octahedra. This latter picture of corner-shared octahedra has strong theoretical backing and great structural utility, because many of the structural variations observed in perovskites can be characterized simply as collective rotations (or at high temperature, incoherent ones) of the octahedra.

Here we will address a class with a quadrupled perovskite structure, in which four ABO3 units comprise the primitive cell.nomenclature  This structural class chenavas  can be obtained from the ideal structure (1) by replacing three out of every four A site ions (nearly always closed shell ions) with an A ion, which quadruples the cell to AA$`{}_{3}{}^{}{}_{}{}^{}`$B4O12, and then (2) performing a correlated rotation of the four octahedra, each around one of the $`<111>`$ axes, until the A ion is fourfold coordinated with O ions in a nearly square arrangement. This tilting leaves one triangular face of each octahedra perpendicular to a (111) axis of the cubic lattice (Fig. 1). The need for a Jahn-Teller ion as the A ion was recognized early on; especially for A = Cu2+, this distortion leaves it with the square planar configuration it commonly demands. The Mn2+ ion is also found in the A position in this structure.

In this paper we will address the electronic and magnetic structure of two of these compounds, the hybrid cupromanganite CaCu3Mn4O12 (CCMO) and the hybrid cuprotitanate CaCu3Ti4O12 (CCTO). They are isostructural, with the CuO4 plaquettes very nearly square – the bonds connecting Cu and O are all the same length, though the angles between bonds deviate slightly from 90 degrees. Similarly, the distances between the B-site ion (Mn or Ti) and each of its six neighbors are identical, but the angles differ slightly from 90. Each oxygen now belongs to a single planar CuO4 plaquette and to two tilted (MnO6 or TiO6) octahedra.

The additional chemical as well as structural complexity of this quadrupled structure results in behavior that is different than in ABO3 perovskites, and some of this behavior may be unique due to the specific stereochemical relationships in this class of materials. The Cu2+ ion in this structure has been discussed in a Jahn-Teller context by Lacroixlacroix , however, it is so far removed in this structure from quasi-cubic symmetry that this viewpoint is limited in utility. The necessity of a Jahn-Teller ion in this site strongly promotes stoichiometry, certainly in the Cu site but apparently overall – no significant deviation from stoichiometry could be detected in CaCu3Ti4O12 and CdCu3Ti4O12, where thorough structural studies have been possible.exp ; cc ; mas

CaCu3Mn4O12 (CCMO), a magnetic semiconductor, combines the functional unit of the high temperature superconductors – the square CuO4 plaquette – with the functional unit of the colossal magnetoresistance (CMR) manganites – the MnO6 octahedron – in a coherent (periodic) manner. So far it is available only in polycrystalline form, where it displays a substantial negative magnetoresistance (MR) beginning from its magnetic ordering temperature of 370 K down to low temperature, where its MR reaches -40%.zeng  Formally, two magnetic ions Mn4+ ($`d^3,S=\frac{3}{2}`$) and Cu2+ ($`d^9,S=\frac{1}{2}`$) are anticipated, and magnetic ordering is observed at 355 K. The Cu and Mn magnetic moments are antialigned, resulting in a ferrimagnetic configuration. The (polycrystalline) resistivity $`\rho (T)`$ is semiconducting in magnitude and also in temperature derivative, but showed no visible anomaly upon ordering, zeng  so unlike in many manganites there is no insulator-metal transition accompanying magnetic ordering. The magnetization $`M(T)`$ shows a steep, apparently first-order jump at TC to $``$80% of its saturation value. The temperature dependence of the activated resistivity (over a limited temperature range) was fitted to obtain an energy gap (actually, an activation energy) of $``$0.12 eV.

CCTO has gathered recent interest due to its unusual dielectric properties. At frequencies around 1 kHz, the extremely high dielectric constant ($`ϵ`$ 104) is nearly temperature independent between 25 and 300 C.exp ; sinclair ; science  It is an antiferromagnetic (AFM) insulator with an experimental gap of 1.5 eV as a lower limit. (see ref. 20 in he ) The AFM ordering is three-dimensional and has a Néel temperature of 25K.canted ; koitzsch ; kim  The magnetic order of the Cu2+ ions is Néel-like with each being antialigned with its nearest neighbor on the (one-quarter depleted by Ca) simple cubic lattice. The Ti ions can have no net polarization by symmetry. The formal valency of these ions is $`d^0`$, but our calculations show that some amount of Ti $`3d`$ charge is present and is involved in magnetic coupling.

## II Calculational Methods

Calculations were carried out using the full-potential linearized augmented plane wave (FLAPW) method in the WIEN97 wien  implementation. The exchange-correlation potential of Perdew and Wang (92) xc  was used and over 2000 LAPW’s were employed in the basis set. In transition metal oxides, there is often the question of whether corrections to the local density approximation are necessary to obtain a reasonable description, with the answer being guided by experimental data. While we suspect some corrections will be necessary for both of these compounds, the results we have obtained have the right magnetic character and are insulating, hence we expect they are useful in beginning the interpretation of their observed behavior. The experimental lattice parameter and ionic positions were used: for CCMO, $`a`$= 7.241Å, $`(y=0.3033,z=0.1822)`$ for the O position; for CCTO, $`a`$= 7.3843Å, $`(y=0.3033,z=0.1790)`$ for the O position. The crystallographic space group is Im3 but in order to reproduce the experimentally observed AFM order for CCTO, the unit cell had to be doubled. This results in a simple cubic cell; space group Pm$`\overline{3}`$. The calculation was performed first using the fixed-spin moment procedure FSM  , with the moment held to zero. Once a reasonable charge density was reached, the calculation was allowed to proceed to self-consistency with no restriction on overall moment. The final moment indeed converged to zero and an anti-ferromagnetic ground state resulted. For CCMO, the calculation was begun with aligned Mn and Cu moments. However, the Cu moment flipped during iteration, and only a ferrimagnetic magnetic arrangement was obtained.

## III CCMO

### III.1 Electronic structure

The calculated majority and minority band structures in the vicinity of the gap are shown in Fig. 2. The calculated energy gaps are 0.50 eV for spin up (parallel to the net magnetization) and of 0.18 eV for spin down, both direct. For the minority carriers the gap occurs at H between pure Cu $`d_{xy}`$ states below the gap to Mn $`t_{2g}`$ character above. The small thermal gap, 0.09 eV, is indirect between the spin down valence band maximum at H and the spin up conduction band minimum at $`\mathrm{\Gamma }`$. It is common for the band gap in density functional calculations to be smaller than the true gap, but the band character and shape on either side of the gap typically are given reasonably. In this case the calculated gap is quite similar to the quoted experimental value.

As in many related cuprates, the hole in the Cu $`3d`$ shell (the magnetic orbital) involves the $`dp\sigma `$ antibonding combination of the Cu dxy and the four neighboring O $`p\sigma `$ orbitals, a Wannier function which we denote as $`𝒟_{xy}`$. The other Cu $`d`$ orbitals are concentrated in a small region between 1 and 2.5 eV below the gap. If the CuO4 unit were actually a square, $`𝒟_{xy}`$ would not couple with other Cu $`d`$ – O $`p`$ combinations, and this is a good approximation. From the structural figures, it is clear that $`𝒟_{xy}`$ functions on both near neighbor and second neighbor Cu are orthogonal by symmetry. As a result, the dispersion involves further neighbors as well as Mn-centered Wannier functions, and becomes difficult to model with a tight-binding approach, (see the sections on CCTO, below).

### III.2 Magnetic ordering and character

The calculated moments inside the muffin tin spheres are 2.42 $`\mu _B`$ and -0.45 $`\mu _B`$ for Mn and Cu respectively. The idealized values ($`S=\frac{3}{2}`$, 3 $`\mu _B`$ for Mn and $`S=\frac{1}{2}`$, 1 $`\mu _B`$ for Cu) are reduced due to hybridization with the O 2$`p`$ states, as observed in other transition metal oxides. The net magnetic moment of 9 $`\mu _B`$ per formula unit is however what would be obtained from the formal moments aligned ferrimagnetically. The magnetic moment on the Cu ion is a result of the exchange splitting and resulting single occupation of the $`𝒟_{xy}`$ orbital. Magnetism in the Mn ion comes as expected from the splitting of the t2g orbitals and filling only of the spin up states.

The magnetism of CaCu3Mn4O12 presents several interesting questions. First of all, the exchange splitting of the Cu $`𝒟`$ orbital is $`\mathrm{\Delta }_{ex}^{Cu}`$ 1.2 eV. Although such exchange splittings are less apparent in ferrimagnets than in simple ferromagnets, this Cu $`d`$ orbital is separate from the other Cu $`d`$ orbitals, making it easy to identify the splitting from the density of states. Given its moment of $`m_{Cu}`$ = 0.45 $`\mu _B`$ (inside its muffin tin sphere), there results a ratio $`\mathrm{\Delta }_{xy}^{Cu}`$/$`m_{Cu}`$ = 2.7 eV/$`\mu _B`$, a very large value considering this ratio (the Stoner $`I_{xy}^{Cu}`$ in the relation $`\mathrm{\Delta }_{ex}=Im`$) is usually no more than 1 eV/$`\mu _B`$ in transition metal magnets. The exchange splitting of the other Cu $`d`$ orbitals is smaller, of the order of 0.4 eV. This difference reflects a strongly anisotropic exchange potential on the Cu ion, which bears further study.

The magnetic coupling in CaCu3Mn4O12 is potentially quite complex to unravel due to the presence of two types of magnetic ions and the large cell with low symmetry sites. The various bond angles involved in the exchange processes in CaCu3Mn4O12 have been discussed in our earlier paper,CCMOprb  and there may be alternative insights to be gained first – these are addressed below in the discussion of CCTO. Furthermore, Mn-Mn coupling is involved as well as the Mn-Cu coupling discussed in the previous section. Since Mn spins lie on a simple cubic lattice connected by a single O2- ion, the Goodenough-Kanamori-Anderson (GKA) rules can be applied to understand $`J^{MnMn}`$ of ferromagnetic sign. Further Mn-Mn couplings should be small and not affect qualitative behavior. Whereas 180 Mn4+-O-Mn4+ coupling is antiferromagnetic (viz. CaMnO3), when this angle is reduced to 142 a ferromagnetic sign may result from the GKA rules. Parallel alignment of the Mn spins is observed, and is the only situation we have encountered in our calculations. Finally, there is the question of the origin of the AFM Mn-Cu coupling. In this structure all oxygen ions are equivalent and each one is coordinated with two Mn ions and one Cu ion. As discussed elsewhere,CCMOprb  if only nearest neighbor Mn-Cu coupling is appreciable, it is AFM in sign and $``$ 20 meV. Cu-Cu coupling in this structure is discussed in the next section.

### III.3 Transport behavior.

Several unusual aspects of transport and of thermally-induced carriers in CCMO have been discussed previously. The main experimental interest so far has been in the magnetoresistance, becoming appreciable as it does above room temperature and continuing (indeed, increasing) to low temperature.zeng  Due to the 100% spin polarization of thermally induced or doped-in carriers in a spin-asymmetric semiconductor such as we predict CCMO to be, intergrain transport is very strongly dependent on the direction of magnetization of neighboring grains. The effect is directly analogous to arguments applied to granular half-metallic ferromagnetic materials. The consequences have been discussed by several authors; see in particular the review by Ziese.ziese  A magnetoresistance of 30-40%, as seen in CCMO at low temperature, is readily accounted for by the alignment by the field of grains with fully polarized carriers.

## IV CCTO

Our calculation correctly reproduces the observed AFM insulating character of CCTO. The gap in the bandstructure, shown in Fig.3 is only 0.2 eV, considerably smaller than the experimental value, but such underestimation of the gap is common in LDA calculations and arises from underestimation of correlation effects. Our density of states is similar to that presented by He et al. he  The band structure reflects the six bands, associated with six Cu ions, that are responsible for the magnetism of the compound. These states are the same $`𝒟_{xy}`$ Wannier orbitals introduced in the discussion of CCMO above. Since these six bands are separated from other bands, they are good candidates for providing a minimilist representation of the origin of magnetic coupling. The bands are fit to a tight-binding model and the hopping amplitudes are used to obtain the spin-spin coupling $`J=\frac{4t^2}{U}`$ via the superexchange mechanism. This prescription has worked well in several structurally complicated magnetic insulators such as CuV4O9, hellberg  Li2CuO2, weht  and LiVOSiO4. rosner  Sometimes, however, a multi-orbital model may be required. feldkemper  An analysis of the character of these half-filled bands shows that they contain some Ti $`3d`$ character in addition to the expected Cu $`d`$, O $`p`$ antibonding character, and therefore that the Ti (nominally $`d^0`$ ion) is involved in the magnetic coupling.

### IV.1 Tight-Binding Model.

The most basic tight-binding model includes only the $`𝒟_{xy}`$ Wannier functions centered on each of the six Cu sites in the AFM cell. The Wannier functions on different sites are orthogonal, and they have the symmetry of the Cu $`d_{xy}`$ orbital, which provides essential selection rules. The contributions of many sites are present due to hybridization, and for CCTO contains Ti $`3d`$ character, as mentioned above. The hopping parameters may be fit from the bandstructure, in fact, for CCTO it has been possible to use the paramagnetic band structure.

Typically only 1st and 2nd nearest neighbor hopping parameters are required to describe the band dispersion. However, for CCTO the 1st and 2nd Cu-Cu hopping amplitudes (hence superexchange coupling, see below) vanish by symmetrySK . The 3rd neighbor interactions are non-zero and reproduce the general band dispersion, but important degeneracies are not broken. This can be understood by noticing that CCTO is made up of three separate BCC sublattices, each containing co-planar CuO4 squares with their associated Wannier functions. The 3rd neighbor interactions couple only Cu sites within a given sublattice, hence the bands are degenerate at this level of description. Hopping between Cu sites belonging to two non-co-planar CuO4 squares is necessary to split the bands. The 4th nearest neighbor interaction is non-zero but, remarkably, again couples only Cu sites within a single sublattice. Only at 5th neighbor is there non-zero hopping between different sublattices. This hopping involves Cu sites which are separated by more than a lattice constant (which itself is twice a conventional perovskite lattice constant!) but it is essential in order to obtain hopping (and therefore superexchange coupling) between the three sublattices. To reproduce the band structure accurately, it is necessary to include 7th neighbors. Although this 7th neighbor interaction again couples Cu sites only within each sublattice, it clearly contributes non-negligibly to the observed dispersion. Including all non-zero interactions up to 7th neighbor yields a very accurate bandstructure. (Fig.4)

The hopping parameters used to make this fit are as follows:

| t3rd |  | -53.0 meV |
| --- | --- | --- |
| t4th | $`\pi `$(Ca) | -51.0 meV |
| t$`_{4th^{}}`$ | $`\pi `$(no Ca) | 16.3 meV |
| t$`_{4th^{\prime \prime }}`$ | $`\delta `$ | 20.1 meV |
| t5th |  | 5.6 meV |
| t6th |  | -.7 meV |
| t7th | $`\sigma `$ | -1.4 meV |
| t$`_{7th^{}}`$ | $`\delta `$ (Ca) | 2.7 meV |
| t$`_{7th^{\prime \prime }}`$ | $`\delta `$ (no Ca) | -9.5 meV |

For both 4th and 7th neighbors, there are several different parameters. This is for one of two reasons. In some cases, the Wannier orbitals involved in these hopping terms are oriented differently with respect to one another along different directions (i.e. towards different neighbors of the same distance) which produces a different magnitude of hopping. In other cases, the chemical environment is actually different, such that the path from one orbital to another along one direction requires going through a Ca while along a second direction it does not. The orientation differences are indicated using the common chemical bonding labels and the chemical differences are noted by stating whether or not Ca ions are involved. The little information for exchange coupling in CCTO to date is from magnetic Raman spectroscopy. Koitzsch et al. koitzsch  fit magnetic excitations to 1st, 2nd, and 3rd neighbor exchange couplings, which allows no reasonable comparison with our values. Linear spin wave calculations are in progress that will allow closer comparison with experiment.

### IV.2 Magnetic Order

Since the Cu ion has spin half, there is no first order single ion anisotropy and the spin behavior should be Heisenberg-like. Using the tight-binding hopping parameters, the Heisenberg model based on superexchange coupling may be formulated, the notation being standard:

$$H=\underset{}{}J_{ij}\stackrel{}{S_i}\stackrel{}{S_j}J_{ij}=\frac{4t_{ij}^2}{U}$$
(1)
The on-site repulsion U is taken to be 4.0 eV, as similar values have been used for such “single band” representations of cuprates. The magnetic order that results from applying this model has no dependency on the value of U, except that it be large enough to justify the use of the Heisenberg model (t2 $``$ U). The value of U (i.e. J) will however affect the ordering temperature. Regardless of the sign of tij, Jij from this superexchange treatment will be positive (favoring opposite alignment of the two spins).

Using this observation, it is clear that J3rd will anti-align a given spin with its third nearest neighbor, as is observed. However, as noted above, this coupling is only between spins on the same sublattice so although it results in sublattice ordering, there is no alignment of sublattices with respect to one another. The next coupling, J4th wants to anti-align the spin with its 4th nearest neighbor. However, 4th nearest neighbors share a third neighbor with which they are already anti-aligned. The system is therefore frustrated. The largest J4th is slightly smaller than J3rd and there are only two such neighbors as compared to the eight of J3rd. Thus at this level, all sublattices are antialigned internally, though with some frustration. Intersublattice coupling occurs because J5th antialigns a given spin with its 5th neighbor, in effect antialigning nearest neighbors, thereby correctly reproducing the three-dimensional anti-ferromagnetic order of CCTO. In this picture, then, full three-dimensional AFM order depends on interactions as far away as 5th Cu neighbors, which are actually separated by many more than five ions.

## V Conclusions

Ferrimagnetic order has been calculated for CCMO with total moment of 9$`\mu _B`$ per formula unit, consistent with experiment. The predicted spin-asymmetric gap leads to 100% spin polarized carriers that may be essential in accounting for its large and weakly temperature dependent magnetoresistance. The superexchange picture of magnetism has been applied to CCTO, and suggests that extremely long-range interactions are important and perhaps even responsible for the AFM order. Within this model, there is an energy advantage (for classical spins) of $``$ 23 meV/Cu favoring AFM over FM alignment. Though mechanisms besides superexchange may be important to fully understand the magnetism of this compound, this simple picture is able to account for the experimentally observed order.

## VI Acknowledgments

We are grateful to C.C. Homes, A.P. Ramirez, S.M. Shapiro, and M. Subramanian for discussions and communication of unpublished work. We benefitted greatly from input on the tight-binding procedure for CCTO from Wei Ku. This work was supported by NSF grant DMR-0114818.


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# 1 Cascades from the Υ(3𝑆) leading to production and detection of the Υ(1𝐷) levels. In each case the Υ(1𝑆) is detected via its decay to 𝑒⁺𝑒⁻ or 𝜇⁺𝜇⁻. (a) Four-photon cascades; (b) sequence Υ(3𝑆)→𝛾₁𝛾₂Υ(1𝐷) followed by Υ(1𝐷)→Υ(1𝑆)𝜋𝜋.

Prospects for detection of $`\mathrm{{\rm Y}}(1D)\mathrm{{\rm Y}}(1S)\pi \pi `$

via $`\mathrm{{\rm Y}}(3S)\mathrm{{\rm Y}}(1D)+X`$ 111Enrico Fermi Institute preprint EFI 03-06, hep-ph/0302122. To be submitted to Physical Review D, Brief Reports.

Jonathan L. Rosner 222rosner@hep.uchicago.edu

Enrico Fermi Institute and Department of Physics

University of Chicago, 5640 S. Ellis Avenue, Chicago, IL 60637

> At least one state in the first family of D-wave $`b\overline{b}`$ quarkonium levels has been discovered near the predicted mass of 10.16 GeV/$`c^2`$. This state is probably the one with $`J=2`$. This state and the ones with $`J=1`$ and $`J=3`$ may contribute a detectable amount to the decay $`\mathrm{{\rm Y}}(1D)\mathrm{{\rm Y}}(1S)\pi \pi `$, depending on the partial widths for these decays for which predictions vary considerably. The prospects for detection of the chain $`\mathrm{{\rm Y}}(3S)\mathrm{{\rm Y}}(1D)+X\mathrm{{\rm Y}}\pi \pi +X`$ are discussed.

PACS Categories: 14.40.Gx, 13.20.Gd, 13.40.Hq, 12.39.Ki

A sample of $`4.73\times 10^6`$ $`\mathrm{{\rm Y}}(3S)`$ decays obtained by the CLEO III experiment has permitted the first observation of an $`\mathrm{{\rm Y}}(1D)`$ level . This state, which probably is the $`J=2`$ member of the spin-triplet $`1^3D_{1,2,3}`$, has a mass of $`10162.2\pm 1.6`$ MeV$`/c^2`$ and is observed with a combined set of branching ratios for production and decay very close to theoretical predictions . The data exceed the CLEO Collaboration’s previously reported sample , $`237000\pm 6800`$ $`\mathrm{{\rm Y}}(3S)`$ decays, by about a factor of 20. They are several times that of the CUSB Collaboration , $`1.18\times 10^6`$ $`\mathrm{{\rm Y}}(3S)`$ decays with $`\mu ^+\mu ^{}`$ detection and $`0.64\times 10^6`$ decays with $`e^+e^{}`$ detection.

The chain through which the $`\mathrm{{\rm Y}}(1D)`$ state was discovered is illustrated in Fig. 1(a). A cascade involving four photons $`\gamma _1`$$`\gamma _4`$ followed by leptonic decay of the $`\mathrm{{\rm Y}}(1S)`$ leads to a very clean final state in which the major limitations are the total size of the sample and backgrounds from cascades via the photons labeled $`\gamma _{2}^{}{}_{}{}^{}`$ and $`\gamma _{3}^{}{}_{}{}^{}`$ involving the intermediate $`\mathrm{{\rm Y}}(2S)`$ state. The combined branching ratio including the decay $`\mathrm{{\rm Y}}(1S)(e^+e^{}\mathrm{or}\mu ^+\mu ^{})`$, $`(3.3\pm 0.6\pm 0.5)\times 10^5`$, is consistent with the prediction  of $`3.76\times 10^5`$.

Theoretical predictions  indicate that for the CLEO III $`\mathrm{{\rm Y}}(3S)`$ sample mentioned above, one should have produced a total of (5.7, 14.2, 7.7) thousand $`\mathrm{{\rm Y}}(1D)`$ states with $`J=(1,2,3)`$, respectively, via the transitions involving $`\gamma _1`$ and $`\gamma _2`$ in Fig. 1(a). Yan  and Tuan  have pointed out that another way to detect these states may be through their decays to $`\mathrm{{\rm Y}}(1S)\pi \pi `$, as illustrated in Fig. 1(b). The present note examines the likelihood of observing these transitions in the CLEO III data set. It is not necesssary to detect the photons $`\gamma _1`$ and $`\gamma _2`$, though vetoing charged particles aside from the pions in $`\mathrm{{\rm Y}}(1D)\mathrm{{\rm Y}}(1S)\pi \pi `$ might be helpful.

The predictions for $`\mathrm{{\rm Y}}(1D)\mathrm{{\rm Y}}(1S)\pi \pi `$ rates differ substantially from one another. All are independent of the spin of the $`1D`$ state , aside from possible small effects on the $`J=1`$ state due to $`{}_{}{}^{3}S_{1}^{}`$$`{}_{}{}^{3}D_{1}^{}`$ mixing . Billoire et al.  found $`\mathrm{\Gamma }(\mathrm{{\rm Y}}(1D)\mathrm{{\rm Y}}(1S)\pi \pi )=0.07\alpha _s^2`$ keV; Kuang and Yan  obtained 24 KeV; Moxhay  found 0.07 keV (a value employed in Refs.  and ), and Ko  argued on the basis of non-perturbative effects that the Billoire et al. and Moxhay results should be enhanced, leading to a prediction of $`0.56\pm 0.07`$ keV. I shall compare the sensitivity of the present CLEO III sample to the last three predictions. Discussions of the reasons for the differences may be found in Refs. .

In brief, the present data sample should be able to rule out the prediction of Kuang and Yan or observe the predicted transition with great statistical significance. The sensitivity at the level of Ko’s prediction will depend on CLEO III’s superior performance as a detector in comparison with the previous CLEO limit . In that work a combined upper limit

$$\underset{J=1}{\overset{3}{}}[\mathrm{{\rm Y}}(3S)\mathrm{{\rm Y}}(1^3D_J)X][\mathrm{{\rm Y}}(1^3D_J\mathrm{{\rm Y}}(1S)\pi \pi ]<0.6\%(90\%\mathrm{c}.\mathrm{l}.)$$
(1)
was placed.

I first justify the estimate of the total number of $`\mathrm{{\rm Y}}(1D)`$ states produced from the $`\mathrm{{\rm Y}}(3S)`$ through two-photon cascades via the $`\chi _{b}^{}{}_{}{}^{}(2P)`$ states. The branching ratios for the transitions $`\mathrm{{\rm Y}}(3S)\chi _{b}^{}{}_{}{}^{}(2P)\gamma _1`$ are quoted in Ref.  (central values are used here), while for the decays $`\chi _{b}^{}{}_{}{}^{}(2P)\mathrm{{\rm Y}}(1D)\gamma _2`$ the branching ratios predicted in Table VIII of Ref.  are employed. The combined results are summarized in Table I. It is assumed that these electromagnetic transitions are the only source of the $`\mathrm{{\rm Y}}(1D)`$ levels. The energies of the photons $`\gamma _1`$ are shown in the Table, while the energies of $`\gamma _2`$ range between about 80 and 120 MeV for the masses favored in Ref. , shown in parentheses in MeV/$`c^2`$ under the corresponding spins of the $`1^3D_J`$ levels.

To calculate the branching ratios of each of the $`1^3D_J`$ states into $`\mathrm{{\rm Y}}(1S)\pi \pi `$ for the various models of rates, one may use the predictions  of decay rates of each state into other modes, $`\mathrm{\Gamma }_{\mathrm{other}}(1^3D_{1,2,3})=(35.5,28.0,25.4)`$ keV. The results are summarized in Table II, taking Ko’s central value of $`\mathrm{\Gamma }(1^3D_J\mathrm{{\rm Y}}(1S)\pi \pi )=0.56`$ keV.

The predicted products of branching ratios corresponding to the left-hand side of Eq. (1) are all below the old CLEO upper bound . However, with 20 times the old data, CLEO III should be able to check the Kuang–Yan prediction. (Our value of 0.27% is to be compared with the estimate made by Tuan  of 0.43%). The prediction of Moxhay appears to be too low to be testable. Ko  has argued that nonperturbative effects raise Moxhay’s prediction by a factor of $`8\pm 1`$, leading to the prediction

$$\underset{J=1}{\overset{3}{}}[\mathrm{{\rm Y}}(3S)\mathrm{{\rm Y}}(1^3D_J)X][\mathrm{{\rm Y}}(1^3D_J\mathrm{{\rm Y}}(1S)\pi \pi ]=0.011\%.$$
(2)
(Ko obtained a slightly smaller value of 0.009%; Eq. (2) takes account of updated estimates  of $`\mathrm{{\rm Y}}(1^3D_J)`$ production.) Although this is a factor of about 50 below the upper bound in Eq. (1), the total number of predicted events looks encouraging. Multiplying 532 $`\mathrm{{\rm Y}}(1S)\pi \pi `$ decays by 2/3 (for charged pions) and by $`[\mathrm{{\rm Y}}(1S)(e^+e^{}\mathrm{or}\mu ^+\mu ^{})]=4.86\pm 0.13\%`$, we expect about 17 events with two charged pions and two charged leptons ($`e`$ or $`\mu `$ pairs). Of these, about half should be due to the $`1^3D_2`$ state which is the best candidate for that reported in Ref. , with about 2/3 of the remaining events due to the $`1^3D_3`$ state. Some additional sensitivity might be gained using neutral pions.

I am grateful to Stephen Godfrey, Yu-Ping Kuang, San Fu Tuan, and Eckhard von Toerne for discussions. This work was supported in part by the United States Department of Energy through Grant No. DE FG02 90ER40560.