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# Fundamental time asymmetry from nontrivial space topology

## I Introduction

Examining the various time asymmetries present at the macroscopic level, Penrose  arrived at the following question: “what special geometric structure did the big bang possess that distinguishes it from the time reverse of the generic singularities of collapse – and why?” He then proposed a particular condition (the vanishing of the Weyl curvature tensor) to hold at any *initial* singularity. Whatever the precise condition may turn out to be, the crucial point is that this condition would *not* hold for *final* singularities. This implies that the unknown physics responsible for the initial singularity necessarily involves T, PT, CT, and CPT violation .

But, in that paper, Penrose did not make a concrete proposal for the physical mechanism responsible for this hypothetical T and CPT noninvariance. Subsequently, he has presented some interesting, but speculative, ideas on the possible role of quantum gravity .

Here, we suggest the potential relevance of another mechanism that does not involve gravitation directly, but does depend on the global structure (topology) of space. The mechanism is that of the so-called CPT anomaly , which occurs for a class of chiral gauge theories that includes the Standard Model of elementary particle physics (modulo a condition on the ultraviolet regularization; see below).

In the remainder of this paper, we first recall the basic features of the CPT anomaly as it applies to Standard Model physics (see also Ref.  for a review). We then present a thought experiment (i.e., construct a “clock” $`C`$) that would, in principle, be able to distinguish the initial and final singularity. Throughout, we use natural units with $`\mathrm{}=c=1`$, except when stated otherwise .

## II Modified Maxwell theory

It is our goal to remain as close as possible to known physics. In addition, we prefer to give a single concrete example, rather than to list all possibilities and confuse the reader. We, therefore, proceed in three steps. \[In a first reading, it is possible to skip ahead to Eq. (6), which gives the action of the modified Maxwell theory used later on.\]

First, consider the $`SU(3)\times SU(2)\times U(1)`$ Standard Model as embedded in the $`SO(10)`$ gauge theory with left-handed Weyl fermions in three spinor representations of $`SO(10)`$. That is, the three families ($`N_{\mathrm{f}am}=3`$) of known left-handed quarks and leptons, together with three hypothetical left-handed antineutrinos, are grouped into three $`\mathrm{𝟏}6`$ representations of the $`SO(10)`$ gauge group . The Higgs fields are not important for our purpose. In short, the chiral gauge theory considered has gauge group $`G`$ and left-handed fermion representation $`R_L`$ given by

$$(G,R_L)=(SO(10),\mathrm{𝟏}6+\mathrm{𝟏}6+\mathrm{𝟏}6).$$
(1)
Second, take the spacetime manifold $`\mathrm{M}`$ to be

$$\mathrm{M}=^3\times S^1,$$
(2)
with Cartesian coordinates

$$x^0ct,x^1,x^2\mathrm{a}ndx^3[0,L].$$
(3)
The vierbeins (tetrads) are chosen to be trivial and give the Minkowski metric:

$$e_\mu ^a(x)=\delta _\mu ^a,g_{\mu \nu }(x)e_\mu ^a(x)e_\nu ^b(x)\eta _{ab}=\eta _{\mu \nu },$$
(4)
with $`(\eta _{ab})\text{diag}(1,1,1,1)`$. Moreover, the gauge and fermion fields of the $`SO(10)`$ theory (1) are taken to be periodic in $`x^3`$ with period $`L`$.

Third, make the gauge-invariant ultraviolet regularization of the matter multiplets in Eq. (1) essentially the same, but with the first and second families (i.e., the electron- and muon-type families) giving cancelling contributions to the CPT anomaly, so that only the contribution of the third (tau-type) family remains. For the regularization used in Ref, the odd integer $`n`$ entering the anomalous term (see below) has then the value

$$n=\underset{f=1}{\overset{N_{\mathrm{f}am}}{}}\mathrm{\Lambda }_0^{(f)}/|\mathrm{\Lambda }_0^{(f)}|=+\mathrm{\hspace{0.17em}1}1+1=+\mathrm{\hspace{0.17em}1},$$
(5)
with Pauli–Villars cutoffs $`\mathrm{\Lambda }_0^{(f)}`$ for the $`x^3`$-independent modes of the fermionic fields contributing to the effective action. For other ultraviolet regularizations, $`n`$ remains the sum of three odd integers and is therefore nonzero , but its value may differ from $`+\mathrm{\hspace{0.17em}1}`$. The “correct” value of the odd integer $`n`$ can perhaps be traced to a more fundamental theory, e.g., quantum gravity. In this paper, we simply assume the value $`n=+\mathrm{\hspace{0.17em}1}`$.

The chiral gauge theory defined by Eqs. (1)–(5) turns out to have a Chern–Simons-like term in the effective action for the $`SO(10)`$ gauge field, which breaks Lorentz invariance and also T and CPT invariance. This term, which is proportional to $`n/L`$, has been discussed in great detail in Refs. . (Note that the Lorentz and CPT noninvariance have also been observed in a class of exactly solvable models in two spacetime dimensions .)

If we now focus on the electromagnetic $`U(1)`$ gauge field $`a_\mu (x)`$ embedded in the $`SO(10)`$ gauge field, we have the following local terms in the effective action at low energies :

$`S_{MCS}^{^3\times S^1}[a]`$ $`=`$ $`{\displaystyle _^3}dx^0dx^1dx^2{\displaystyle _0^L}dx^3_{MCS}[a],`$ (6)
$`_{MCS}[a]`$ $`=`$ $`\frac{1}{4}\eta ^{\kappa \mu }\eta ^{\lambda \nu }f_{\kappa \lambda }f_{\mu \nu }\frac{1}{4}mϵ^{3\lambda \mu \nu }f_{\lambda \mu }a_\nu ,`$ (7)
with the Maxwell field strength $`f_{\mu \nu }_\mu a_\nu _\nu a_\mu `$, the completely antisymmetric symbol $`ϵ^{\kappa \lambda \mu \nu }`$ normalized by $`ϵ^{0123}=\mathrm{\hspace{0.17em}1}`$, and the Chern–Simons mass parameter

$$m\alpha /L,$$
(8)
in terms of the fine-structure constant $`\alpha e^2/(4\pi )`$ and the size $`L`$ of the compact dimension. The precise numerical factor in the definition of $`m`$ depends on the integer $`n`$ as given by Eq. (5) and also on the details of the unification and the running of the coupling constant.

The effective action (6) describes the propagation of electromagnetic waves *in vacuo*, taking into account the effects of virtual fermions \[i.e., those of the chiral $`SO(10)`$ theory\]. But the reflection of light by a mirror is still described by the usual interactions of quantum electrodynamics, at least to leading order in $`\alpha `$.

## III Circularly polarized light pulses

The propagation of light according to the Maxwell–Chern–Simons (MCS) theory (7) has been studied classically in Ref.  and quantum mechanically in Ref. . Here, we are primarily interested in the classical propagation of pulses of circularly polarized light.

Specifically, we consider light pulses propagating approximately along the $`x^2`$ axis, that is, with wave vector $`\stackrel{}{k}(k_1,k_2,k_3)`$ obeying

$$k_1=0<m2\pi /L|k_3||k_2|\overline{k},$$
(9)
with the fine-structure constant $`\alpha `$ ($`mL`$) considered to be parametrically small. The corresponding group velocities for left- and right-handed wave packets have been calculated in Ref. , where also the dispersion relation can be found.

For wave vectors (9), the magnitudes of the different group velocities $`\stackrel{}{v}_\mathrm{g}(\stackrel{}{k})`$ of electromagnetic waves *in vacuo* are

$`\left|\stackrel{}{v}_\mathrm{g}^R(0,|k_2|,|k_3|)\right|`$ $`=`$ $`\left|\stackrel{}{v}_\mathrm{g}^L(0,|k_2|,|k_3|)\right|`$ (11)
$``$ $`1(m^2/k_2^2)\left(1m/|k_3|\right)/\mathrm{\hspace{0.17em}8},`$ (12)
$`\left|\stackrel{}{v}_\mathrm{g}^L(0,|k_2|,|k_3|)\right|`$ $`=`$ $`\left|\stackrel{}{v}_\mathrm{g}^R(0,|k_2|,|k_3|)\right|`$ (13)
$``$ $`1(m^2/k_2^2)\left(1+m/|k_3|\right)/\mathrm{\hspace{0.17em}8},`$ (14)
up to terms of order $`m^4`$ and with the suffixes $`L`$ and $`R`$ indicating left- and right-handed circular polarization. For the MCS theory (7), the group velocity is, in general, less or equal to $`1`$. Moreover, the front velocity $`v_\mathrm{f}lim_{|\stackrel{}{k}|\mathrm{}}|\stackrel{}{v}_{\mathrm{phase}}|`$ is $`1`$ in all directions and defines $`c`$; see Ref. .

For future reference, we mention that circularly polarized light pulses traveling along the $`x^3`$ axis (which corresponds to the compact dimension of our spacetime manifold $`\mathrm{M}`$) have equal group velocities:

$`\left|\stackrel{}{v}_\mathrm{g}^{L,R}(0,0,k_3)\right|`$ $`=`$ $`|k_3|/\sqrt{k_3^2+m^2/4}.`$ (15)
We are now ready to construct our “clocks.”

## IV Two clocks

The type of clock we have in mind is a simple variation of the “light-clock” discussed in Ref. , for example. Our first clock $`C`$ consists of a single pulse of circularly polarized light reflecting between two heavy mirrors, firmly bolted to a common support and placed inside a vacuum chamber. The two mirrors, $`M_1`$ and $`M_2`$, are parallel to each other and separated by a fixed distance $`D`$ in the $`x^2`$ direction \[actually, with a small displacement in the $`x^3`$ direction, so as to give the wave vectors (9) from above\]; see Fig. 1a.

The source (not shown in Fig. 1a) produces a right-handed light pulse moving towards the right, that is, in the positive $`x^2`$ direction. The pulse then oscillates between the mirrors $`M_1`$ and $`M_2`$. (See, e.g., Ref.  for a discussion of the reflection of polarized light.) The “ticks” of the clock now correspond to the light pulse bouncing off the mirror $`M_1`$. With each reflection the pulse loses some energy, which is picked up and amplified by an unspecified device. The spacetime diagram corresponding to clock $`C`$ is shown in Fig. 2a. For the MCS theory (7), the ticks of the clock $`C`$ are given by ($`c1`$)

$$\mathrm{\Delta }t2D\left[\mathrm{\hspace{0.17em}1}+(m^2/\overline{k}^{\mathrm{\hspace{0.17em}2}})\left(1m/|k_3|\right)/\mathrm{\hspace{0.17em}8}\right],$$
(16)
according to Eq. (12) for $`|k_3|`$ and $`|k_2|\overline{k}`$ as defined by Eq. (9).

We also construct a time-reversed copy $`C^{}`$ of the original clock $`C`$, that is, with all motions reversed. (See, e.g., Ref.  for a discussion of the time reversal transformation.) Concretely, the source of clock $`C`$ is turned around (and, if necessary, the aperture modified), so that the initial right-handed pulse starts off to the left. The precise nature of the mirrors in the clock $`C^{}`$ is relatively unimportant for the effect we are after and we simply consider them to be the same as those of the clock $`C`$ . Clock $`C^{}`$ is shown in Fig. 1b and the corresponding spacetime diagram in Fig. 2b. According to Eq. (14) for $`|k_2|\overline{k}`$, the light pulse in clock $`C^{}`$ travels slower than the one in $`C`$, so that the ticks are longer,

$$\mathrm{\Delta }t^{}2D\left[\mathrm{\hspace{0.17em}1}+(m^2/\overline{k}^{\mathrm{\hspace{0.17em}2}})\left(1+m/|k_3|\right)/\mathrm{\hspace{0.17em}8}\right]>\mathrm{\Delta }t,$$
(17)
provided the Chern–Simons mass parameter $`m`$ is nonzero and positive; cf. Eqs. (6)–(8).

Note that if both clocks $`C`$ and $`C^{}`$ are turned by $`90^{}`$ around the $`x^1`$ axis (so that the initial light pulses travel exactly along the $`x^3`$ axis, but in opposite directions), the ticks become equal, according to Eq. (15). The resulting clock $`\overline{C}`$ has ticks given by

$$\overline{\mathrm{\Delta }t}2D\left[\mathrm{\hspace{0.17em}1}+\left(m^2/\overline{k}^{\mathrm{\hspace{0.17em}2}}\right)/\mathrm{\hspace{0.17em}8}\right],$$
(18)
for $`|k_3|\overline{k}m`$ and up to terms of order $`m^4`$. The behavior of clock $`\overline{C}`$ does not depend on the direction ($`k_3=\pm \overline{k}`$) of the initial right-handed pulse and is therefore invariant under time reversal (i.e., motion reversal). But the fact remains that the original two clocks $`C`$ and $`C^{}`$, in the position shown in Fig. 1, would run differently for the MCS theory (7) .

## V Big bang vs. big crunch

The clocks $`C`$ and $`C^{}`$ provide an alternative to the ones discussed implicitly by Aharony and Ne’eman , which were based on the behavior of the $`K^0\overline{K}^0`$ system with hypothetical CPT violation. As shown by these authors, the $`K^0\overline{K}^0`$ system (with nonzero CPT-violating parameter $`\delta `$) could distinguish between an expanding universe and the time-reversed copy (i.e., a contracting universe), even if the definition of matter-antimatter was left open. The same holds for our clocks $`C`$ and $`C^{}`$ (Figs. 1a and 1b), as long as the matter content of the universe is described by an appropriate chiral gauge field theory like the one of Eq. (1) and the space manifold is multiply connected .

Following Ref. , consider a hypothetical time-symmetric universe, now with the spacetime topology $`\times S^2\times S^1`$ (cf. Ref. ). Take the time interval $`I=[0,\mathrm{\Delta }\tau ]`$ just after the big bang ($`t=0`$) and an equal time interval $`I^{}=[\tau \mathrm{\Delta }\tau ,\tau ]`$ just before the big crunch ($`t=\tau `$), as determined by the use of our reference clock $`\overline{C}`$ or some other standard clock. Clock $`C`$ running over the time interval $`I`$ and the time-reversed copy of clock $`C`$ (i.e., clock $`C^{}`$) running over the time interval $`I^{}`$ would then give a different number of ticks . Therefore, the physics near the initial singularity and the physics near the final singularity would be different, even if the final singularity were a time-reversed and time-translated copy of the initial singularity. This fundamental time asymmetry (microscopic arrow of time) is precisely one of the ingredients of the new physics discussed by Penrose .

Of course, we do not claim that the CPT anomaly necessarily plays a role in distinguishing the big bang singularity of our own universe. After all, we do not know for sure that the actual spacetime manifold is multiply connected (the topology of the spacetime manifold could very well be $`^4`$ or $`\times S^3`$). But, in principle, the large-scale structure of spacetime could play a role in determining the fundamental time asymmetry of the initial singularity.

## Acknowledgments

It is a pleasure to thank C. Adam for comments on the manuscript and J. Schimmel for help with the figures.


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# Approximate Quantum Cloning with Nuclear Magnetic Resonance

## Abstract

Here we describe a Nuclear Magnetic Resonance (NMR) experiment that uses a three qubit NMR device to implement the one to two approximate quantum cloning network of Bužek et al.

Quantum information processing bennett00  has been the subject of much recent interest, not only because it offers new modes of computation and communication, but also because quantum information differs from classical information in several fundamental ways. One important example is the fact that it is impossible to accurately clone (copy) an unknown quantum state wooters82 , and so quantum bits (qubits) cannot be duplicated. It is, however, possible to prepare an approximate copy buzek96 , and several schemes for optimal approximate cloning have been developed. Nuclear Magnetic Resonance (NMR) ernst ; hore ; claridge  has already been used to demonstrate simple quantum information processing methods cory96 ; cory97 ; gershenfeld97 ; jones98 ; chuang98 ; chuang98b ; jones98b ; linden98 ; nielsen98 ; cory98 ; somaroo99 ; jones99 ; dorai99 ; marx00 ; vandersypen00 ; knill00 ; knill01 ; jones01 , and here we describe an NMR experiment that uses a three qubit NMR device to implement the one to two approximate cloning network buzek97  of Bužek et al.

We started by slightly modifying the approximate cloning network buzek97  of Bužek et al. to take advantage of our specific hardware; our version of the network is shown in Fig. 1.

This takes in one qubit in an arbitrary state (normally considered to be a pure state, $`|\psi `$), and two ancilla qubits in state $`|0`$; the two ancilla qubits are prepared into an appropriate initial state, and then the input qubit is copied. At the end of the cloning sequence the three qubits are all entangled with one another, and so the reduced density operator descriptions of each qubit (obtained by tracing out the other two qubits) correspond to mixed states. The two ancilla qubits are both in the state $`\frac{5}{6}|\psi \psi |+\frac{1}{6}|\psi ^{}\psi ^{}|`$ (that is, approximate clones of $`|\psi `$ with fidelity $`5/6`$), while the input qubit is now the approximate transpose of $`|\psi `$$`\psi |`$. Alternatively, using the identity $`|\psi \psi |+|\psi ^{}\psi ^{}|=\mathrm{𝟏}`$, the states of the ancilla qubits can be written as $`\frac{2}{3}|\psi \psi |+\frac{1}{3}\mathrm{𝟏}/2`$. Cloning is not, of course, confined to pure states, and any mixed state $`\rho `$ can be cloned to give $`\frac{2}{3}\rho +\frac{1}{3}\mathrm{𝟏}/2`$ . Such mixed state cloning is particularly easy to study using NMR techniques, as the ensemble averaging inherent in NMR experiments is a help rather than a hindrance.

We implemented this network using a 3 qubit NMR quantum computer based on the single $`{}_{}{}^{31}\text{P}`$ nucleus ($`P`$) and the two $`{}_{}{}^{1}\text{H}`$ nuclei ($`A`$ and $`B`$) in E-(2-chloroethenyl)phosphonic acid (Fig. 2)

dissolved in $`\text{D}_2\text{O}`$. Ethynylphosphonic acid diethyl ester was prepared from trimethylsilylacetylene by successive treatment with EtMgBr and diethyl chlorophosphate, followed by cold aqueous $`\text{Na}_2\text{CO}_3`$ to remove the silyl protecting group monaghan83 . HCl was added cis across the triple bond using LiCl in acetic acid huang95 , and the Z–E isomerisation was accomplished by heating with PhSH in the presence of AIBN danieski96 . Acidic hydrolysis of the ester groups gave E-(2-chloroethenyl)phosphonic acid (overall yield 5%, purity $`>95`$%), from which contaminating metal ions were removed using chelex resin. The NMR sample was prepared by dissolving 7mg of compound into 600$`\mu `$L of $`\text{D}_2\text{O}`$ to give a 0.08M solution, and all NMR experiments were run at a nominal temperature of $`20^{}`$ using a homebuilt 600 MHz ($`{}_{}{}^{1}\text{H}`$ frequency) NMR spectrometer at the OCMS with a homebuilt double resonance ($`{}_{}{}^{1}\text{H}`$ inner, $`{}_{}{}^{31}\text{P}`$ outer) probe. The measured NMR parameters are listed in Table 1.

This system may be conveniently described using product operator notation sorensen83 . The experiment begins with the preparation of the initial state $`P_zA_0B_0`$ using a modification of the “cat state” method of Knill et al. knill00 . Qubit $`P`$ can then be set to any desired point on the Bloch sphere using a single radiofrequency (RF) pulse. After the cloning sequence, the reduced density matrices of qubits $`A`$ and $`B`$ will correspond to Bloch vectors lying parallel to the original Bloch vector of $`P`$, but with lengths only $`2/3`$ that of the original vector; note that the effect of the maximally mixed component is simply to reduce the length of the Bloch vector without affecting its orientation. Detailed pulse sequences are shown in Fig. 3 and described below.

NMR pulse sequences were developed by replacing the abstract gates in Fig. 1 with an idealized sequence of NMR pulses (including $`z`$-rotations) and delays; the resulting sequences were then simplified by adsorbing $`z`$-rotations into abstract reference frames knill00 ; jones01  and combining RF pulses when convenient jones01 . The detailed implementation of the sequence was chosen so as to avoid $`{}_{}{}^{1}\text{H}`$ selective pulses as far as possible; those selective pulses in the “echo” sequence that could not be avoided were implemented using a variant on the “jump and return” sequence jones99 ; plateau82 . This sequence incorporates a delay which should naïvely take the value $`ϵ_{90}=1/(4\delta \nu )`$, where the two $`{}_{}{}^{1}\text{H}`$ signals have frequencies $`\pm \delta \nu `$, but in practice it is better to slightly reduce its length in order to allow for non-idealities arising from the fact that $`\delta \nu `$ is not much greater than the $`J`$ couplings; in our experiments $`ϵ_{90}`$ was reduced to 90% of its nominal value.

The initial “purification” sequence was developed separately, but uses many of the same ideas. Our implementation is based on the “cat state” methods knill00  of Knill et al. The core of the sequence comprises a Hadamard gate and a pair of controlled-not gates that convert $`P_z`$ to a density matrix containing all terms along the anti-diagonal, a gradient filter that selects the desired triple quantum term, and a second pair of controlled-not gates and a Hadamard which act to produce $`P_zA_0B_0`$. The novel gradient filter sequence used here uses two gradients with strengths in the ratio $`1:0.6633`$ to select the desired three quantum terms while crushing other anti-diagonal terms; note that phase cycling is not required.

Unlike conventional gradient sequences used to select coherence transfer pathways hore ; knill00 , this scheme is largely unaffected by diffusion. It is, however, vulnerable to imperfections in the anticat sequence: these are removed by the final $`z`$-filter, which incorporates a variable delay to suppress zero quantum terms jones99 . Note that this variable delay can be combined with the standard cyclops phase cycle claridge , and so no additional phase cycling is necessary jones99 . In principle this sequence will also suppress terms arising from initial $`A_z`$ and $`B_z`$ magnetization, as well as signal from residual HOD and other impurities; in reality the behaviour is not as selective as one might desire, and so the purification sequence is preceded by a $`90^{}`$ $`{}_{}{}^{1}\text{H}`$ excitation pulse and gradient crush, to reduce any signals that do not start from $`P_z`$.

The effects of the idealized network (Fig. 1) on an NMR system with spin $`P`$ set to an arbitrary point on the Bloch sphere, $`P_{\theta \varphi }`$, are easily calculated: the observable NMR signal takes the form

$$\frac{1}{3}\left[A_{\theta \varphi }\left(B_0P_0+B_1P_1\right)+B_{\theta \varphi }\left(A_0P_0+A_1P_1\right)\right].$$
(1)
After tracing out the other two spins the signal from spins $`A`$ and $`B`$ is reduced to the expected forms, $`\frac{2}{3}A_{\theta \varphi }`$ and $`\frac{2}{3}B_{\theta \varphi }`$ respectively. Note that the component corresponding to the maximally mixed state has no effect on the NMR signal as all NMR observables are traceless. Spin $`P`$ could be traced out experimentally by applying a $`{}_{}{}^{31}\text{P}`$ decoupling field during observation of the two $`{}_{}{}^{1}\text{H}`$ nuclei, $`A`$ and $`B`$, but this approach was found to lead to unacceptable sample heating, with resultant shifts in resonance frequencies. Similarly it would in principle be possible to trace out spin $`A`$ while observing $`B`$ by the use of selective homonuclear decoupling, but this has the further disadvantage of requiring two separate experiments to observe spins $`A`$ and $`B`$. For these reasons we decided to implement the tracing out process in software by adding together signals arising from the four components in each multiplet; this is most simply achieved by integrating the entire multiplet.

The experimental results from cloning the initial state $`P_x`$ are shown in Fig. 4.

The spectrum does have the expected overall form (inphase absorption signals at the outermost positions of each multiplet), but some non-idealities are clearly visible: the two lines in each multiplet have different heights, and there are small signals at other positions in the multiplets. More seriously the observed signal intensity is only about 25% of the expected value. Detailed calculations (data not shown) indicate that the errors in relative line intensities can be traced to $`J`$ coupling evolution during selective excitation sequences, while the overall intensity loss can be ascribed to $`\text{T}_2`$ relaxation and $`\text{B}_1`$ inhomogeneity effects.

An important feature of the approximate cloning network is that all input states are cloned equally well, and so it is necessary to study the behaviour of the pulse sequence when applied to a wide range of points on the Bloch sphere. We have studied a total of 312 input states, arranged on a 13 by 24 rectangular grid of $`\theta `$ and $`\varphi `$ values, with a spacing of $`15^{}`$: this choice does not cover the Bloch sphere uniformly (for example the north and south poles are both sampled 24 times), but is experimentally convenient. For each input state we measured the total NMR signals observed from spins $`A`$ and $`B`$, and their real and imaginary components are plotted in Fig. 5.

The experimental results clearly show the expected cosine and sine modulations, indicating that the cloning network is effective for all these input states.

Finally, we recall that approximate quantum cloning is unitarily equivalent to another interesting operation, the optimal universal-not gate buzek00 , and so our experiment could also be considered as an implementation of universal-not; this point is not, however, specifically demonstrated here.

###### Acknowledgements.

We are indebted to H. B. F. Dixon for suggesting the use of ethenylphosphonates and to M. Bowdrey, J. Boyd and A. Ekert for helpful conversations. H.K.C. thanks NSERC (Canada) and the TMR programme (EU) for financial assistance. J.A.J. is a Royal Society University Research Fellow. This work is a contribution from the Oxford Centre for Molecular Sciences, which is supported by the UK EPSRC, BBSRC, and MRC.


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# Clustering in N-Body gravitating systems

## 1 Introduction

Many-body systems with long range interactions are widespread in nature. In particular, gravitating systems dominate in an impressive range of spatial scales ($`10^1pc10^8pc`$) . It is very difficult to trace the specific role of gravity in the evolution and the statistical properties of such systems, since usually many different physical processes should be considered. For this reason, many theoretical and numerical studies have focussed on the specific physical problem, rather than on the general statistical features of an infinite gravitating system. On the other hand, the usual statistical and thermodynamical approaches to the understanding of an infinite system with an interaction of some kind fail, or have to be taken very carefully, in the case of long range interactions. One of the properties of such interactions is that they make the system non extensive, that is, the system cannot be considered as made of smaller independent parts. Therefore one cannot study the typical properties of finite sample to extrapolate safely the properties of the whole infinite sample, as one does with short range systems. Many simple idealized examples have been considered to analyse the effect of non extensivity (e.g. ). They have given interesting clues on the behavior of non extensive system. On the other hand, it would be more satisfying to deal with three dimensional systems with a real interaction potential, as gravity, and a full treatment of the dynamics of the system. Our approach has been to deal with a system as realistic as possible, i.e. three dimensional N-body gravitating systems

## 2 The simulations

The model we investigate is usually a system with particles placed randomly in a cube with periodical boundary conditions. The particles have the same mass and are initially at rest. Since we want to understand the behaviour of an infinite system, we run a series of simulations with different number of particles, but with the same density. It is important to stress that, due to long range nature of gravitational interaction, one has to use subtle analytic tools to evaluate the force on a particle due to an infinite system. We use Ewald formula for this pourpose . It is also important to observe that the gravitational potential in such systems is not well defined, since the potential energy of a particle would diverge. Neverthless, due to isotropy of the system on large scales, the force is well defined, since contributions from far away are balanced. We use a numerical code  which solves the $`N`$ coupled equations of motions in discrete time steps. A well known algorithm (tree code) is used to evaluate the forces in an efficient approximated way. The time integrator is a leapfrog (Verlet) algorithm, with individual time steps. For numerical reasons, the potential is smoothed at very small scales (much smaller than the mean interparticle distance), that is the divergence in the origin is removed and replaced with a smoother behavior. We have checked by changing the smoothing length that such procedure does not affect our results.

We consider in the following the results of a series of simulations, with the same number density but different number of particles, ($`8^3`$, $`16^3`$, $`32^3`$). In fig.1 we show a picture of the evolution of particle positions in time. Note that the systems develop clusters on small scale first, then on larger and larger scales. When the typical size of the clusters is of the order of the box size, the evolution is influenced by finite size effect. Actually, even if the periodic system is infinite, the maximum number of particles in the simulation volume is fixed.

In fig.2 we plot the kinetic energy per particle versus time. This figure shows that the evolution of the kinetic energy per particle is independent of the number of particles in the system, in spite of the non extensivity, up to a time which increases approximately with $`lnN`$. After this time, the kinetic energy becomes constant. This “equilibrium state”, though, is a finite size effect. Therefore we argue that in the “thermodynamic limit” (defined as the limit behavior when $`N,V\mathrm{}`$ keeping the density constant) the behavior of the kinetic energy will be the same.

It is also interesting to look at the distribution of velocities along an axis at a fixed time, shown in fig.3. The picture refers to a given time before the finite size effects become relevant. A gaussian fit is shown for the reference. The distribution is non gaussian, but this is not surprising, since the system is not in equilibrium. It can be interesting to try to apply Tsallis’ temptative velocity distribution (see e.g. ) on such data.

We have also analysed clustering by means of the correlation functions. In particular we use the integrated conditional density $`\mathrm{\Gamma }^{}(r,t)`$  and the integrated two point correlation function $`\overline{\xi }(r,t)`$ . Operatively they can be defined respectively as the mean average density and the mean average density fluctuation in a sphere of radius $`r`$ centered on a particle of the system. Therefore a system is clustered on a scale $`r_0`$ if $`\mathrm{\Gamma }^{}(r_0,t)>>n_0`$, where $`n_0`$ is the mean number density. The evolution of $`\mathrm{\Gamma }^{}(r,t)`$ is shown in fig.4 for simulations with different number of particles. Two important conclusions can be drawn from fig.4. First of all, the growth of correlations is approximately the same for all the simulations, in the regime where clustering takes places on scales small compared to the box size. Together with fig.2, this result suggests that the dynamics in this regime is the same for any number of particles, and therefore also in the “thermodynamic limit”. We can also reasonably infer that the infinite system has no equilibrium state. Another important remark is that the functional form of the $`\mathrm{\Gamma }^{}(r,t)`$ on the largest scales on which clustering is taking place is the same at all times. So we suppose that the clustering process could be explained in terms of the same dynamical processes, acting as time goes on on larger and larger scales.

In two papers of ours  we have tried to explain the whole evolution of the correlations in such systems in terms of a discrete dynamics acting on larger and larger scales. At the beginning, the basic elements for the dynamics we consider are particles, which form clusters. At later times, the interactions between such clusters are mainly responsable for the further evolution of the system, and so on. This is a sort of renormalization of the dynamics. The justification behind such model lies on the fact that on scales much larger than the clustering scales the system is approximately isotropic, therefore the force due to far away objects almost balances. On the contrary, on the scale of clustering the system is anisotropic, therefore the force due to near clusters is large. In particular, it will be mostly in the direction of the nearest cluster.

This model is successful in providing: ( i ) an analytical expression for early time evolution of correlations, with no free parameter. The agreement with numerical experiments is given in fig.5; ( ii ) a qualitative prediction for the rate of the clustering process at any time.

## 3 Conclusions

We analyse the problem of the evolution of an infinite system with long range (gravitational) interaction. We have studied it by numerical N-body simulations of periodical systems with different sizes. We identified some properties which can be inferred for the infinite system and we have given a model that could explain most of them. The relevant points of our approach are:

* We consider a thermodynamic approach to be highly problematic in the case of infinite self gravitating systems, since they presumably have no equilibrium state and they are non-extensive
* We propose a fully dynamical model instead which explains the out-of-equilibrium evolution of the system. The fundamental elements for the dynamics in our approach are discrete objects. Discretisation turns out to be crucial to explain highly developed clustering, while standard (statistical mechanical or cosmological) approaches have mostly focussed on mean field or fluid like dynamics.In particular, the non-analiticity of the distribution of mass (that is, its discrete nature) is exported at larger and larger scale.
* The evolution of clustering on a scale depends on what has happened on smaller scales. This is an opposite view with respect to the hierarchical clustering model, often considered in astrophysics. In particular, in such model clustering on a scale depends on initial conditions on that scale.


text:
# SIGMA Observations of the Bursting Pulsar GRO J1744-28

## 1 INTRODUCTION

GRO J1744-28, the bursting pulsar, was discovered on 1995 December 2 by CGRO/ BATSE (Fishman et al., 1995; Kouveliotou et al., 1996). Timing studies revealed a period of 0.467 s in the persistent flux and an 11.8-day orbital period (Finger, Wilson, and van Paradijs, 1996). This source presented two strong outbursts: at the end of 1995 and early 1996, and then almost a year later. At that time, this was the only source known to show, simultaneously, periodic X-ray pulsations and frequent X-ray bursts. The presence of pulsations indicates that the compact object is a neutron star. The X-ray mass function, determined by Finger, Wilson, and van Paradijs (1996) as being f(Mx)=1.31$`\times `$10-4 M, together with a mass canonical value for the compact object of 1.4 M, suggest that the neutron star in GRO J1744-28 is being fed by Roche lobe overflow from a low-mass red giant (Daumerie et al., 1996; Miller, 1996; Sturner and Dermer, 1996; Bildsten and Brown, 1997).

The best position coordinates for the source are those obtained from triangulation of the Ulysses and BATSE observations of the region. With this method, Hurley et al. (2000) determined the coordinates RA=17h44m32s, decl.=-2844$`^{^{}}`$31$`^{^{\prime \prime }}.`$7 (J2000.0). A possible infrared counterpart was reported by Augusteijn et al. (1996) while a posterior optical/IR observation of the same region by Cole et al. (1997) neither confirmed nor discarded this IR counterpart. Based on the ASCA data, the absorption column, NH, for the position of GRO J1744-28 was determined as being (5-6)$`\times `$1022 cm-2, independent of the emission date and phase and, therefore, corresponding to interstellar absorption (Dotani et al., 1996; Nishiuchi et al., 1999). This suggests that the source is located near the Galactic Center (GC), at a distance of $``$8.0 kpc. The source was also observed with GRANAT/WATCH from January 13 to March 12, 1996 (Sazonov, Sunyaev, and Lund, 1997) showing, at the maximum between bursts, a daily average flux of $``$3.7 Crab, in the 8-20 keV energy band.

Between 1990 and 1997, the SIGMA telescope was pointed in the direction of the GC region two times per year, in the March-April and September-October periods. In 14 opportunities, the region containing GRO J1744-28 was observed, for a total of $``$2993 hours. In two of these sessions, corresponding to March 1996 and March 1997, the source was clearly visible, with a confidence level higher than 5$`\sigma `$. In this paper, the analysis of these observations is presented. Also, upper limits are reported for the remaining observing sessions. Finally, for the March 1997 observing session, a combination of the SIGMA value for the integrated flux of the source with the BATSE value for the burst mean flux allows us to obtain evidence favouring the type-II nature of the bursts, due to spasmodic accretion rather than thermonuclear burning of matter.

## 2 THE SIGMA TELESCOPE

The French coded-mask telescope SIGMA (Paul et al., 1991) onboard the Russian GRANAT orbital observatory provides high resolution images in the hard X-/soft $`\gamma `$-ray band from 35 keV to 1300 keV, divided in 95 energy channels. The nominal angular resolution of the instrument is $``$15 arcmin. The position determination accuracy of the instrument is 3-5 arcmin for a 6$`\sigma `$ source and $`<`$1 arcmin for a 30$`\sigma `$ one. The fully coded field of view of the instrument is a 4.7 x 4.3 rectangle while the half sensitivity boundary of the field of view corresponds to an 11.5 x 10.9 rectangle. The energy resolution of the instrument at 511 keV is $``$8$`\%`$. The typical duration of individual observing sessions is $``$20 hours, that provides a 1$`\sigma `$ sensitivity of $``$20 mCrab in the 35-150 keV energy domain. For details on the SIGMA in-orbit performances, see Bouchet et al. (2001).

## 3 THE OBSERVATIONS

The region containing the source GRO J1744-28 was observed by SIGMA in 14 different opportunities, from 1990 to 1997. In two of these observing campaigns, the source was clearly detected in the 35-75 keV energy band, with a confidence level higher than 5$`\sigma `$, as shown in Figure 1. In contrast, the source was not detected in the 75-150 keV energy band. The first campaign began on 1996, March 15 (MJD 50157.63), 103 days after the discovery of the source by BATSE, and lasted until March 30, corresponding to $``$267 hours of effective observing time (see Table 1). In this period, GRO J1744-28 appears as a 13.5$`\sigma `$ source with a mean detected flux in the 35-75 keV energy band of 85$`\pm `$6.4 mCrab (7.3($`\pm `$0.6)$`\times `$10-10 ergs cm-2 s-1), showing a soft spectrum that can be approximated by an optically thin thermal Bremsstrahlung model ($`\alpha `$=-1.4) with a flux at 50 keV of F50keV= 3.6($`\pm `$0.6)$`\times `$10-4 phot cm-2 s-1 keV-1 and kTBremss=28$`\pm `$7 keV ($`\chi ^2`$(d.o.f.)=13.0(8)).

The second campaign began on 1997, March 14 (MJD 50521.31) and last until March 28, corresponding to an effective observational time of $``$148.5 hours. In this opportunity, the mean flux of the source in the 35-75 keV energy band was of 52$`\pm `$7.4 mCrab (4.5($`\pm `$0.6)$`\times `$10-10 ergs cm-2 s-1), corresponding to a confidence level of 8$`\sigma `$. The source showed a very steep spectrum fitting with an optically thin thermal Bremsstrahlung model with a F50keV=2.3($`\pm `$0.7)$`\times `$10-4 phot cm-2 s-1 keV-1 and kTBremss=18$`{}_{7}{}^{}{}_{}{}^{+12}`$ keV ($`\chi ^2`$(d.o.f.) = 8.04(8)). In Table 1, the values of the fluxes corresponding to each one of the sessions of these two campaigns in the 35-75 keV and 75-150 keV energy bands are indicated.

## 4 THE LIGHT CURVE AND SPECTRA OF GRO J1744-28

In Figure 2, the light curves of the source GRO J1744-28 for the campaigns corresponding to March 1996 and March 1997 are presented. In the first campaign, the source flux in the 35-75 keV energy band was almost constant with an average flux of $``$85 mCrab or 7.3$`\times `$10-10 ergs cm-2 s-1. The second campaign does not show significant flux variations; the average flux being $``$52 mCrab or 4.5$`\times `$10-10 ergs cm-2 s-1 (see also Trudolyubov et al. (1999). This last value is a factor 7 lower than that reported by Woods et al. (1999) of $``$3$`\times `$10-9 ergs cm-2 s-1, as taken from the BATSE observations of the source using the Earth-occultation technique in the 30 to 100 keV energy band.

Since GRO J1744-28 is located near the GC, it was within the SIGMA field of view during all the observations constituting the GC survey conducted by SIGMA between 1990 and 1997, which allows us to estimate upper limits for the hard X-ray flux from the source position before and after the 1996 and 1997 outbursts. An analysis of these SIGMA observations was done in order to verify the possibility of source appearances in other epochs than that corresponding to the two outbursts on 1996 and 1997. In Figure 3, the light curve of the source is shown, corresponding to all the pointed SIGMA observations of the GC region containing the source, in the 35-75 keV energy band. The resulting 3$`\sigma `$ upper limit for the average source flux during each campaign is $``$17 mCrab (1.5$`\times `$10-10 ergs cm-2 s-1) varying between 9 and 24 mCrab, with an integrated upper limit of $``$5 mCrab (4.3$`\times `$10-11 ergs cm-2 s-1).

As said previously, for the two observing sessions in which GRO J1744-28 was detected, this source presented a very steep spectrum, reasonably well fitted with an optically thin thermal Bremsstrahlung model, as given by the expression

$$\frac{dN}{dE}E^{1.4}exp\left(\frac{E}{kT}\right).$$

In order to have a better coverage of the spectral behaviour of the source, we also analyzed the RXTE archival data obtained on 1996 March 22 and 1997 March 18. The source was very bright during RXTE/PCA observations, therefore any possible contamination by the other sources in the PCA’s field of view is negligible. The PCA data reduction was performed with the help of standard tools from LHEASOFT/FTOOLS 5.0.4 package. Both RXTE/PCA and GRANAT/SIGMA spectra were approximated by a model which is typical for pulsars: power law with high-energy cutoff, Gaussian line and photoabsorption. The pure statistical significance of SIGMA data is much less than that of RXTE/PCA. Because of this, the SIGMA spectral points almost do not influence on the parameters of the combined PCA+SIGMA spectral approximation. In order to make the spectral fit more sensitive to the SIGMA data, we artificially increased the uncertainties of the PCA spectral points to the value 5%. The best fit parameters of the combined PCA+SIGMA spectral fits are (for 1996/1997): photon index of the power law $`\alpha `$=1.44$`\pm `$0.12/1.41$`\pm `$0.07; EHcutoff=14.7$`\pm `$0.7/16.4$`\pm `$0.9. In Figure 4 we plot the 1 to 100 keV PCA/SIGMA spectrum corresponding to the March 1996 and March 1997 SIGMA observing periods, along with the SIGMA spectral fit.

Our result for the second outburst is compatible with the analysis of the same event of the source made on the BATSE data and presented by Woods et al. (1999). For the epoch of the SIGMA observation, they report a temperature kT $``$14.5$`\pm `$1.8 keV for the persistent emission (see Figure 4, therein). However, as it will be shown later, there exists the possibility of a contamination of the BATSE data because of the presence of a transient source in the neighbourhood of GRO J1744-28, namely GRS 1737-31.

## 5 CONCLUSION

In the period going from 1990 to 1997, observations of the GC region containing the coordinates of GRO J1744-28 were made with the SIGMA telescope in 14 opportunities, in March-April and September-October each year. In two of these opportunities, corresponding to March 1996 and March 1997, GRO J1744-28 was clearly detected well above the 5$`\sigma `$ flux limit, corresponding to the two outbursts detected by several other instruments.

The mean fluxes for these two observations, as seen by SIGMA in the 35-75 keV energy band, were 85 and 52 mCrab. In the 75-150 keV energy band, the source was not detected. The spectra were reasonably well fitted by optically thin thermal Bremsstrahlung with kTBremss=28 and 18 keV respectively. These values are compatible with that presented by Woods et al. (1999) for the second burst. However, the flux seen by SIGMA during this second observation campaign is almost a factor 7 smaller than that based on the BATSE observations of the region using the Earth-occultation technique. In this epoch, the transient source GRS 1737-31 was discovered with SIGMA (Sunyaev et al., 1997) and observed by RXTE and BeppoSAX/WFC (Marshall and Smith, 1997; Cui et al., 1997; Heise, 1997). This source was active for a period of at least 1 month beginning on middle February, 1997, in the 35-150 keV energy band, as reported by Trudolyubov et al. (1999). We argue that the presence of this source may explain, at least partially, the different flux values obtained with BATSE and SIGMA for the bursting pulsar. For GRS 1737-31, Trudolyubov et al. (1999) have found a flux of $``$100 mCrab (1.6$`\times `$10-9 ergs cm-2 s-1) in the 35-150 keV which, added to the GRO J1744-28 flux (4.5$`\times `$10-10 ergs cm-2 s-1), accounts for a representative part of the flux reported from BATSE. It is important to note that the use of coded mask imaging techniques, like that used by SIGMA and other instruments of this kind, allows us to obtain in an unambiguous way the integrated flux and spectrum of the sources even in very crowded fields as in the case of the GC region.

With regard to the nature of the bursts, several authors have proposed that they are type-II bursts (see, for instance, Lewin, Rutledge and Kommers 1996 for the first outburst). In their Figure 6, Woods et al. (1999) have shown that the parameter alpha, the ratio between the persistent flux and the average burst flux taken over the time interval since the previous burst, displayed for almost all the BATSE observations of the second outburst a value greater than 20, which suggests that they are due to thermonuclear burning rather than spasmodic accretion (type-I bursts rather than type-II). However, if we consider the value of the flux obtained from the SIGMA observations as the sum of the persistent and the burst flux, and the value of the burst flux from the BATSE data, the value of alpha for the period of the observation is of the order of the 10, more consistent with the type-II nature of the bursts, as indicated by Lewin, van Paradijs, and Taam (1995). Once again, the difference could be due to a possible contamination of the BATSE data by GRS 1737-31.

We acknowledge the paramount contribution of the SIGMA Project Group of the CNES Toulouse Space Center to the overall success of the mission. We thank the staffs of the Lavotchine Space Company, of the Babakin Space Center, of the Baikonour Space Center, and the Evpatoria Ground Station for their unfailing support. This research has made use of data obtained through the High Energy Astrophysics Research Center Online Service, provided by the NASA/Goddard Space Flight Center. J. Mejía was supported by CAPES and CAPES grant BEX1224/00-0. T. Villela was partially supported by CNPq under grant 302266/88-7-FA. The Space Research Institute (IKI) co-authors would like to acknowledge partial support of this work by RBRF grant No. 00-15-96649.


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# Progress in Crystal Extraction and Collimation

## 1 Introduction

Two major applications of crystal channeling in modern hadron accelerators are slow extraction and halo collimation (see e.g.  and refs therein). The benefits of crystal extraction are fourfold. In hadron colliders this mode of extraction can be made compatible with the colliding mode of operation. The time structure of the extracted beam is practically flat, since the extraction mechanism is resonance-free. The size of the extracted beam is smaller. Finally polarized beams can be extracted without detrimental effects on the polarization. The benefits of crystal-assisted scraping we discuss in the next section.

These applications can be exploited in a broad range of energies, from sub-GeV cases (i.e. for medical accelerators) to multi-TeV machines (for high-energy research). Indeed, several projects are in progress to investigate them. Crystal collimation is being studied at RHIC (100-250 GeV) , for the Tevatron (1000 GeV)  and the LHC , for the Spallation Neutron Source (1 GeV) , whilst crystal-assisted slow extraction is considered for COSY (1-2 GeV) and AGS (25 GeV) .

## 2 Crystal as a Scraper

Classic two-stage collimation system for loss localisation in accelerators typically uses a small scattering target as a primary element and a bulk absorber as secondary element . The role of the primary element is to give a substantial angular kick to the incoming particles in order to increase the impact parameter on the secondary element, which is generally placed in the optimum position to intercept transverse or longitudinal beam halo.

Naturally, an amorphous target scatters particles in all possible directions. Ideally, one would prefer a ”smart target” that kicks all particles in only one direction: for instance, only in radial plane, only outward, and only into the preferred angular range corresponding to the center of absorber (to exclude escapes). Bent crystal is the first idea for such a smart target: it traps particles and conveys them into the desired direction. In physics language, we replace the scattering on single atoms of amorphous target by the coherent scattering on atomic planes of aligned monocrystal.

## 3 Channeling Efficiency

It’s been long argued theoretically that a breakthrough in crystal efficiency can be due to multiple character of particle encounters with a crystal installed in a circulating beam. To clarify this mechanism an extraction experiment was started at IHEP Protvino at the end of 1997 (see Ref. and refs therein).

In the last two years, we demonstrated crystal channeling with 50% efficiency. We also showed that these crystals could be efficiently used as primary collimators, thereby reducing by a factor two the radiation level measured downstream of the collimation region of U-70 . To continue our investigations, we installed and tested in U-70 ring several new crystals produced by different manufacturers with a new shape. The azimuthal length of the Si(111) crystals was only 1.8-4.0 mm, bending angle 0.8 to 1.5 mrad. The advantages of ”new-generation” crystals are threefold: (a) they can be made shorter than a usual bulk crystal, (b) they have no straight ends, since the bending mechanism is continuous, and (c) they have no amorphous material close to the beam. The new technology allows us to control precisely the crystal length and bending radius.

Two crystals were assembled in Protvino: one $`2`$ mm long was bent by 0.9 mrad, the other $`4`$ mm long was bent by 1.5 mrad. The third crystal $`1.8`$ mm long bent by 0.8 mrad was built and polished in the University of Ferrara (Italy). The two Russian crystals were used in extraction mode, whilst the Italian one was tested as a primary collimator. The three crystals were exposed to 70 GeV proton beams and used to channel and extract halo particles.

Fig.1 illustrates the beneficial effect of crystals when used as primary collimators. We present beam profiles in the radial plane downstream of the crystal, recorded with the profile-meter of Ref.. The coordinate $`R`$ represents the radial displacement referred to the collimator edge. Four cases are reported. In first one, an amorphous collimator is used as primary target whilst the close-by crystal is kept outside of the beam envelope. As expected, the beam profile is peaked at the collimator edge (Fig. 1(a)). In the second case (Fig. 1(b)) the crystal is used as the primary scraper, whilst the amorphous target is retracted. No care is taken to align crystal with respect to the beam direction, hence its action on the incoming protons is very similar to that of an amorphous target. When properly aligned (see Fig. 1(c)), the crystal channels most of the incoming beam and displaces their distribution by about $`10`$ mm inside the collimator edge. In the last case (see Fig. 1(d)), the beam is simply kicked by a magnet towards the secondary collimator, whilst the primary target is retracted.

The channeling efficiency is given by the ratio of the extracted beam intensity, as measured in the external beam line, to all the beam loss, as measured in the entire ring; see the diagnostics part of the experiment described in refs. . We obtained very high channeling efficiencies in each of the three new crystals: namely, both the 1.8 and 2 mm long crystals reached 85% efficiency, whilst the 4 mm long crystal reached 68% efficiency. In Fig.2 we plot the expected (the prediction published in ) and the measured channeling efficiencies together with data relative to an old O-shaped crystal. The agreement between measurements and simulations is excellent. Fig.2 shows the theoretical potential for channeling efficiencies of 90-95% when we manage a crystal deflector with the size optimal for our set-up.

These unprecedented results were indeed obtained in a steady manner over many runs. In particular, the 2 mm long crystal was regularly functioning to extract beams with a channelling efficiency of 85.3$`\pm `$2.8%.

## 4 High-intensity tests

Beside the channeling efficiency, also important are standing a high beam intensity and crystal lifetime. Crystals located in the region upstream of the U-70 cleaning area were irradiated with the entire circulating beam, spilled out in rather short time durations to simulate very dense halo collimation. We can measure precisely the beam intensity intentionally damped into the crystal. However, we can only estimate with computer simulations the total amount of particle hits during a spill, since unchanneled protons are simply scattered and may continue to circulate in the ring hitting the crystal many times. The number of hits per primary particle can vary from a few to more than hundred. Such analysis has shown that our crystals were irradiated up to $`2\times 10^{14}`$ particles per spill of $``$1 s duration. When averaged over machine cycles, the irradiation rate was as high as $`2\times 10^{13}`$ proton hits/s.

Notice that this irradiation rate already exceeds the expected beam loss rate at the Spallation Neutron Source. Indeed, the SNS Accumulator Ring should generate a 1 GeV proton flux of 60$`\times `$2$`\times `$1014 per second. At the expected rate of beam loss of 0.1% the halo flux will be 1.2$`\times `$1013 protons/s. Several crystals in use in U-70 have been exposed to high intensity beams for months. After the irradiation of $``$1020p/cm2 the initial channelling efficiency was practically unaffected.

## 5 Collimation at 1.3 GeV

On the same location in U-70 with the same 1.8-mm crystal of Si(111) positioned $``$20 m upstream of the ring collimator, we have repeated the crystal collimation experiment at the injection flattop of U-70, proton kinetic energy of 1.3 GeV. With the crystal aligned to the incoming halo particles, the radial beam profile at the collimator entry face showed a significant channeled peak far from the edge, Fig.3.

The expected width of the channeled peak is about 5 bins in the profile of Fig.3, in agreement with observations. About half of the protons intercepted by the collimator jaw, have been channeled there by a crystal; i.e., crystal doubled the amount of particles intercepted by the jaw. As only part (about 34%) of all particles scattered off the crystal have reached the jaw, we estimate the crystal deflection efficiency as 15-20%. The observed figure of efficiency could be well reproduced in computer simulations. This figure is orders of magnitude higher than prevous world data for low-GeV energy range.

It is remarkable that the same crystal was efficiently channeling both at 70 GeV and at 1.3 GeV, thus demonstrating to be operational in a very wide energy range.

## 6 Conclusion

The crystal channeling efficiency has reached unprecedented high values both at top energy and at injection energy. The same 2 mm long crystal was used to channel 70 GeV protons with an efficiency of 85.3$`\pm `$2.8% during several weeks of operation and 1.32 GeV protons with an efficiency of 15-20% during some test runs. Crystals with a similar design were able to stand radiation doses over $`10^{20}`$ proton/cm2 and irradiation rates of $`2\times 10^{14}`$ particles incident on crystal in spills of $``$2 s duration without deterioration of their performances.

The efficiency results well match the figures theoretically expected for ideal crystals. As simulations show, extraction and collimation with channeling efficiencies over 90-95% is feasible. The obtained high figures provide a crucial support for the ideas to apply this technique in beam cleaning systems, for instance in RHIC and Tevatron. Earlier Tevatron scraping simulations  have shown that crystal scraper reduces accelerator-related background in CDF and D0 experiments by a factor of $``$10. This year, first experimental data is expected from RHIC where crystal collimator  is installed. The technique presented here is potentially applicable also in LHC for instance to improve the efficiency of the LHC cleaning system by embedding bent crystals in the primary collimators.

This work was supported by INTAS-CERN grant 132-2000, RFBR grant 01-02-16229, and by the ”Young researcher Project” of the University of Ferrara.


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# Origin of room-temperature ferromagnetism in Mn doped semiconducting CdGeP2

\[

## Abstract

CdGeP2 chalcopyrites doped with Mn have been recently found to exhibit room temperature ferromagnetism. Isovalent substitution of the Cd site is expected, however, to create antiferromagnetism, in analogy with the well-known CdTe:Mn ($`d^5`$) case. However, chalcopyrite semiconductors exhibit low-energy intrinsic defects. We show theoretically how ferromagnetism results from the interaction of Mn with hole-producing intrinsic defects.

\]

Spintronics  \- the use of spin rather than charge in electronics - calls for room-temperature ferromagnetism in a semiconductor. While there have been several attempts to dope semiconductors with transition metal atoms , most of them did not show magnetic ordering. The dopant of choice here  is Mn0 ($`d^5s^2`$), being formally Mn2+ ($`d^5`$) when substituting a divalent cation, and Mn3+ ($`d^4`$) when replacing a trivalent cation. Mn on the divalent cation site of II-VI semiconductors is attractive because of the significant solubility of the isovalent Mn2+, but this produces antiferromagnetism . The reason is that in a ferromagnetic arrangement all 3$`d`$ spin-up orbitals are occupied so there is no empty orbital on a neighboring Mn atom for the electron from one Mn atom to hop onto. Therefore an antiferromagnetic arrangement of spins at neighboring Mn sites is favored. The III-V compounds doped with Mn would have been suitable candidates for ferromagnetism as these systems are known  to have holes ($`d^4d^5`$ \+ hole) when Mn3+ substitutes the trivalent cation site. However, the ferromagnetic transition temperature (Tc) in these compounds is limited by the fact that Mn3+ has low solubility , and above a critical concentration ($``$ 8% in GaAs) tends to phase separate. This was not a limitation while doping the II-VI semiconductors. Recently, Medvedkin et al.  came up with the novel idea of obtaining both high solubility and high $`T_c`$ in a semiconductor: replacing Cd sites in the chalcopyrite CdGeP2 with Mn atoms. Although CdGeP2 is isovalent to the III-V compounds  (the average valence of Cd and Ge is a group III element), a large amount ($``$ 50% at the surface) of Mn could be doped into this system, resulting in ferromagnetism in a semiconductor at the unprecedented high temperature ($`T_c`$=320 K) . However, the existence of ferromagnetism in CdGeP2:Mn is surprising since, as explained above, replacement of a divalent site by Mn2+ ($`d^5`$) is known  to give rise to an antiferromagnetic interaction between the Mn atoms. Indeed, recent electronic structure calculations  found that Mn doped CdGeP2 was antiferromagnetic, just like Mn doped CdTe . We show here that Mn doping in CdGeP2 can produce stable ferromagnetism. This hitherto unexplored unusual form of ferromagnetism results from the interaction of a magnetic ion such as Mn with holes produced by intrinsic defects. The central point is that chalcopyrite semiconductors are known  to be stabilized by certain intrinsic defects such as cation (Cd,Ge) vacancies, vacancy-antisite pairs and the presence of hole-producing defects which could result in ferromagnetism being favored even when Mn dopes the Cd site. The theoretical challenge is to identify the hole-producing defects that form stable complexes with substitution. In this work we have calculated the formation energies of various kinds of defects and predicted the conditions favoring the substitution of Cd sites and Ge sites by Mn. From this we infer that ferromagnetism is induced by holes generated in structures resulting from the simultaneous substitution of both Cd and Ge sites or the substitution of only the Ge sites with Mn. This offers a novel design principle for obtaining both high Mn solubility and high-$`T_c`$ ferromagnetism due to defect-induced hole production in semiconducting systems.

We first calculated the formation energies of intrinsic point defects such as a vacancy at a Cd site (VCd), a vacancy at a Ge site (VGe) and a Ge antisite on Cd (GeCd), finding the energetically stablest defects. Then we calculate formation energies for Mn substituting a Cd site (MnCd) and a Ge site (MnGe). Finally we deduce which of the many possible complexes among such single point defects and Mn would have simultaneously low formation energy (hence, high concentration) and create hole states (therefore coupling the Mn atoms ferromagnetically).

We performed plane-wave pseudopotential  calculations with isolated defects/Mn atoms introduced into 64 atom supercells of CdGeP2. The lattice parameters of these supercells were fixed at the theoretically calculated values for CdGeP2: a=5.81 Å and c=10.96 Å ; while the atomic positions were relaxed. The formation energy for a defect comprising of atoms $`\alpha `$ in the charge state $`q`$ was computed using the expression

$`\mathrm{\Delta }H_f(\alpha ,q)`$ $`=`$ $`E(\alpha )E(0)+{\displaystyle \underset{\alpha }{}}n_\alpha \mu _\alpha ^a+q(E_{VBM}+ϵ_f)`$ (1)
where $`E(\alpha )`$ and $`E(0)`$ are the total energies of the supercell with and without defect $`\alpha `$. $`n_\alpha `$ is the number of each defect atom; $`n_\alpha `$ = -1 if an atom is added, while $`n_\alpha `$ = 1 if an atom is removed. $`\mu _\alpha ^a`$ is the absolute value of the chemical potential of atom $`\alpha `$. Since the formation energies are conventionally defined with respect to the elemental solid (s), we express $`\mu _\alpha ^a`$ as the sum of a component due to the element in its most commonly occurring structure $`\mu _\alpha ^s`$, and an excess chemical potential $`\mu _\alpha `$ i.e $`\mu _\alpha ^a`$ = $`\mu _\alpha ^s`$ \+ $`\mu _\alpha `$. Here $`\mu _\alpha ^s`$ for P, Ge, Mn and Cd are the total energies evaluated for the fully-optimised elemental solids in the observed crystal structures . If $`\mathrm{\Delta }H_f(CdGeP_2)`$ is the formation energy of CdGeP2, then $`\mu _{Cd}`$ and $`\mu _{Ge}`$ are determined by

$`\mu _{Cd}+\mu _{Ge}+2\mu _P`$ $``$ $`\mathrm{\Delta }H_f(CdGeP_2)`$ (2)
Furthermore, $`\mu _{Cd}0`$; $`\mu _{Ge}0`$, because otherwise the elemental solids will precipitate. The presence of other intervening binary phases, however, further restricts the values of $`\mu _{Cd}`$ and $`\mu _{Ge}`$: One must solve Eq. (2) alongwith the constraints placed by the formation energies $`\mathrm{\Delta }H_f(Cd_3P_2)`$ and $`\mathrm{\Delta }H_f(GeP)`$ of Cd3P2 and GeP

$`3\mu _{Cd}+2\mu _P`$ $``$ $`\mathrm{\Delta }H_f(Cd_3P_2)`$ (3)
$`\mu _{Ge}+\mu _P`$ $``$ $`\mathrm{\Delta }H_f(GeP)`$ (4)
to find the allowed range for $`\mu _{Cd}`$ and $`\mu _{Ge}`$ in CdGeP2. The electrons ionized upon forming a positively-charged defect join the Fermi sea so the formation energy increases by $`qϵ_f`$, where $`ϵ_f`$ is the fermi energy which varies from 0 eV at the valence band maximum (VBM) of the host material to the band gap of the host . Equations (2)-(4) were solved using the experimental values  of the formation energies for the binary phases Cd3P2 (-1.2 eV) and GeP (-0.3 eV), while a value of -1.5 eV, in the same range as other chalcopyrites  was used for CdGeP2.

The allowed range of chemical potentials $`\mu _{Cd}`$ and $`\mu _{Ge}`$ for CdGeP2 and the binaries Cd3P2 and GeP are given in Fig. 1. There are three distinct chemical potential domains where CdGeP2 can exist. For brevity we represent each region by one characteristic point: point A - (Cd rich; Ge poor); point B - (Cd rich; Ge-rich); and point C - (Cd poor; Ge rich). Figure 2 shows the formation energies of the intrinsic point defects $`Ge_{Cd}`$, $`V_{Cd}`$ and $`V_{Ge}`$ as well as substitutional defects MnGe and MnCd at the chemical potentials A, B and C of Fig. 1 as a function of the Fermi energy. The vertical dashed line denotes the GGA gap which is underestimated with respect to the experimental 1.72 eV gap. Transition points between charge states are indicated by solid circles. The defects can form acceptor states generating holes in the system \[e.g. (-/0) or (2-/-)\] or donor states that generate electrons \[e.g. (0/+)\]. We see that: (i)When CdGeP2 is grown at point C (Cd-poor and Ge-rich), and to a lesser extent at point B (Cd-rich and Ge-rich), the favored substitution of Mn is on the Cd site. This substitution leads to a neutral charge state (no holes), thus to AFM. (ii) However, for $`n`$-type conditions (EF near CBM) at point B, and at all EF values at point A (Cd-rich; Ge-poor), the stablest site for Mn substitution is the Ge site. This substitution forms both single and double hole-producing acceptors, which can promote FM. However, under $`n`$-type conditions at point B, the charge state q=-2 is favored, which has no holes and therefore promotes AFM. Analysis of the wavefunctions for different eigenvalues revealed that the Mn 3$`d`$ levels are located 2-3 eV below the VBM and so one spin channel is fully filled (5 electrons). While formally Mn4+ would have a $`d^3`$ configuration, the existence of a fully occupied $`d^5`$ implies that two electrons are captured from the states near $`ϵ_f`$. The levels which are emptied correspond to the two acceptor state transitions taking place at 0.5 eV and 0.57 eV above EVBM. (iii) Cadmium vacancies with the charge state q=-2 are easily formed (in $`n`$-type conditions) at points A and C. (iv) Ge vacancy is stable for $`n`$-type conditions of point A, though the charge state which has the lowest energy in these conditions has no holes. can promote ferromagnetism. (v) Ge-on-Cd antisite has high formation energy, and would therefore not have appreciable concentration.

Having identified the hole-producing centers that can yield ferromagnetism, we next examine the predicted solubilities of isolated Mn. Our calculated formation energies for CdGeP2:Mn and similar calculations for GaAs:Mn show consistently lower values (for the appropriate chemical potentials) in the former case, predicting higher Mn solubility: the lowest formation energy of substituting a Ga atom with Mn in GaAs is 0.5 eV (under Mn-rich, Ga-poor conditions). In contrast, even in the worst-case scenarios, we find a value of $`\mathrm{\Delta }H_f`$ 0.6 eV for MnCd in CdGeP2 under Cd-rich, Ge-poor conditions. For MnGe we find $`\mathrm{\Delta }H_f`$ $``$ 0 eV under Cd-poor, Ge-rich conditions.

Having established low substitution energies for Mn in CdGeP2 we next see if Mn tends to cluster or not. We calculated the pairing energy, $`\delta `$, of a pair relative to infinitely separated Mn atoms in the host, given, by $`\delta =[E(2Mn)E(0Mn)]2[E(1Mn)E(0Mn)]`$ where E($`nMn`$) is the total energy of the supercell with n Mn atoms. A negative pairing energy would imply that the two Mn atoms would prefer to pair rather than stay far apart. The pairing energy for nearest neighbor MnCd and MnGe pairs were found to be +577 meV and +513 meV respectively for the unit cell considered, implying no clustering. On the other hand, Mn substitution of GaAs had a negative pairing energy, equal to -250 meV for Mn occupying nearest neighbor Ga sites. The corresponding energy for clusters of three or four Mn occupying the vertices of a tetrahedron surrounding a single As in GaAs was even more negative, indicating that the Mn atoms showed a tendency of forming clusters when introduced into GaAs. The Mn atoms doped into CdGeP2 did not exhibit this tendency.

Having established that the isolated defects MnCd, MnGe and VCd have the lowest formation energy under certain experimental conditions and for some charge states the latter two are hole-producing (and therefore potentially ferromagnetism promoting), and that MnGe pairs repel each other rather than cluster we now study various combinations of these point defects in search of stable, hole producing complexes. Two Mn atoms were introduced alongwith various intrinsic defects at various positions of a 16 as well as 32 atom super cells of CdGeP2 corresponding to 50% and 25% Mn respectively. The energies of the ferromagnetic and antiferromagnetic arrangements was computed for the fully-optimised super cell (i.e both cell external parameters as well as cell-internal atomic positions were relaxed). The formation energies of the defect complexes in the 32 atom unit cell are plotted in Fig. 3 as a function of $`\mu _{Cd}`$ in panel (a), and as a function of $`\mu _{Ge}`$ in panel (b). The nature of the magnetic ground state (A=AFM and F=FM) has been indicated in parentheses for the defect complex with the lowest energy. The vertical arrows denote the values of chemical potential for which there is a crossover in the type of defect with the lowest energy. We see that: (i) Under Ge-rich conditions, where isolated Mn prefers the Cd site (Fig. 2c), a pair of Mn atoms also prefers the Cd site (Fig. 3a), leading to an AFM ground state. For 25% Mn the antiferromagnetic state is lower in energy than the ferromagnetic state by 105, 19, 13 and 15 meV/Mn for MnCd-MnCd separations of 1st, 2nd, 3rd and 4th neighbors respectively. For the 50% doping, the energy difference changes from 124 to 23 meV/ Mn. The energy difference of 19 meV and 23 meV for 25% and 50% dopings for the second neighbor positions is in reasonable agreement with the difference of 21 meV and 35 meV obtained by earlier calculations . (ii) Adding a Cd vacancy to the MnCd-MnCd pair lowers the energy for the Cd-poor range of Fig. 3a, but leaves the system as a whole antiferromagnetic. (iii) Under Cd-rich conditions, where isolated Mn prefers the Ge site (Fig. 2a), a pair of Mn atoms also prefers the Ge site (Fig. 3b), except at the very Ge-rich end. For 25% Mn the FM state is lower in energy than the AFM state by 111, 67 and 82 meV/Mn for MnGe-MnGe separations of 1st, 2nd and 3rd neighbors respectively. For the 50% Mn case, the ferromagnetic state is still stable by 131 and 158 meV/Mn for 1st and 2nd neighbors. The fact that the energy difference between the ferromagnetic and the antiferromagnetic states is quite large even when Mn atoms are at 3rd neighbor separation implies that the magnetic interactions are long-ranged in this case, unlike when Mn dopes the Cd site. (iv) The combination of MnCd-MnGe pairs is also ferromagnetic, being comparable in energy to when Mn replaces the Ge sites for certain chemical potentials of Fig. 3b.

In pure CdGeP2 the valence electron configuration is $`a^2t_p^6`$, where $`p`$ denotes the dominant character of the level. This reflects the fact that Ge contributes 1 electron to each of the 4 bonds with P, Cd contributes $`\frac{1}{2}`$ electron and P contributes $`\frac{5}{4}`$ electrons; the GeP4 tetrahedron transfers one electron to the CdP4 tetrahedron, through the bridging P. The electronic structure of a transition metal substituting a cation site in a semiconductor can be described by the hybridization between the orbitals of the transition metal ion and the anion dangling bonds formed from the cation vacancy in the host semiconductor . Figure 4 shows this for MnGe in CdGeP2. The levels with $`t_{}`$ character on Mn (left) hybridize with the levels with the same symmetry on the Ge-vacancy dangling bond (right), thus forming a bonding ”crystal field resonance” (CFR) $`t_{CFR}`$ located deep in the valence band with dominant Mn character, and antibonding ”dangling bond hybrid” (DBH) $`t_{DBH}`$ with dominantly $`p`$ character. A similar hybridization of the down-spin levels results in the down-spin counterparts of the CFR and DBH levels. The CFR level with $`e`$ symmetry exists too. These $`e_{CFR}`$, $`t_{CFR}`$ levels can hold 5 electrons. When Mn is substituted on the Ge site, 4 of its 7 valence electrons replace those of Ge, leaving 3 electrons to occupy the $`t_{CFR}e_{CFR}`$. However, since $`t_{DBH}`$ is higher in energy than $`e_{CFR}`$, two electrons move into $`e_{CFR}`$, leading to ($`e_{CFR}^2t_{CFR}^3`$) consequently, two holes (empty circles in Fig. 4) are generated in the DBH levels. The intraatomic exchange splitting on the Mn atoms is large, $``$ 0.6-0.7 eV , and what is unusual here is that it induces a large negative (0.8-1.0 eV) exchange splitting on the DBH levels which have dominantly P $`p`$ character. The direction of the exchange splitting on the DBH (spin-down below spin-up) is opposite to the direction of exchange splitting on the CFR levels, and this can be understood by simple tight-binding arguments. If the up-spin states on both the DBH and CFR are occupied, then the energy gain as a result of hybridization is small and comes from the single electron occupying the down spin DBH levels. However, if the up spin states on the CFR and the down spin states on the DBH are occupied, the energy gain as a result of hybridization is huge and there are contributions from both up and down spin channels. Hence the configuration in which the up spin levels on the CFR and the down spin levels on the DBH are occupied is the ground state of the system. A similar hybridization-induced antiferromagnetic coupling was earlier proposed to explain the high Curie temperature observed in another ferromagnet in which the magnetic Fe atoms are separated by nonmagnetic Mo atoms . In the inset of Fig. 4 we show the contributions to the total DOS from the up-spin states as well as the Mn $`d`$ states in a small energy window near the fermi energy. The states are found to be strongly spin-polarized, with just 25% Mn $`d`$ character from the two Mn atoms present in the 32 atom super cell considered here. As a result of the large exchange splitting induced on the DBH states, the downspin DBH bands are energetically degenerate with the dominantly P $`p`$ bands. The strongly polarised as well as delocalised down spin DBH band we believe is responsible for the long-ranged magnetic interactions, and, consequently the room temperature ferromagnetism found in Mn doped CdGeP2.

We thank D.D. Sarma for useful discussions. This work was supported by the U.S. DOE under contract no. DE-AC36-99-G010337.