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# Semiclassical approaches to controlling chemical reaction dynamics

## 1 Introduction

Controlling molecular dynamics is one of the intriguing targets in chemical physics. Since the works of Brumer and Shapiro, Tannor and Rice, and others, laser control of molecular dynamics has been developed relatively well for simple molecular processes . Theoretically, in order to obtain an optimal field producing a desired product, optimal control theory (OCT) is one of the most natural and flexible vehicles . It assumes a certain functional which should be maximized, from which one can derive equations of motion which in turn determines the optimal field. The equations including Schrödinger equation must be solved iteratively in general, hence its numerical cost becomes huge for large molecules. Although there exist some calculations for reduced dimensionality models of large molecules, it can be very difficult to control even a triatomic molecule quantum mechanically within the present state of art. Some strategies to circumvent this difficulty are strongly desired.

Our basic strategy is as follows: Laser-driven chemical reactions are considered to consist of two processes. One is the wavepacket propagation on an adiabatic potential energy surface (PES), and the other is the electronic transition between PES’s. Because the latter process is mathematically equivalent to nonadiabatic transitions between Floquet (dressed) states, we can control such a process using the semiclassical Zhu-Nakamura theory for nonadiabatic transitions . (It has been shown in Refs.  that this strategy is very successful.) In Sec. 2, we shall show another example of our strategy. A new thing here is that we treat a real diatomic molecule, HI, with its real PES information. We shall use the idea of complete reflection to control HI photodissociation to two different channels. A complication arises due to existence of three electronically excited states .

For controlling the wavepacket dynamics on a PES, on the other hand, we need to employ a general optimization procedure like OCT. There have been many applications of OCT in the literature; however, such works are often limited to rather small systems with less than three degrees of freedom. This is because the conventional methods of wavepacket propagation using grids are limited to rather small systems. Semiclassical wavepacket propagation methods are believed to overcome this kind of difficulty with use of classical trajectories. Hence it is very natural to examine the possibility of combining the semiclassical wavepacket propagation methods with OCT. In Sec. 3, we employ one of semiclassical wavepacket propagation methods, the initial value representation (IVR) method using the Herman-Kluk propagator , and incorporate it into OCT. It is known that the IVR method can approximately reproduce the full quantum results for many molecular systems, and its computational scalability is much less than that of the corresponding quantum calculations for large molecules. In addition, we can understand the “physical aspects” of the optimal field because the IVR method represents the result as a sum of the quantities calculated from classical trajectories.

The effectiveness of the IVR method has been mainly tested for single PES systems, i.e., systems without nonadiabatic transitions. (For exceptions, see Ref. .) On the other hand, we have the semiclassical Zhu-Nakamura theory of nonadiabatic transition , and it is shown that it can be used to control even wavepacket excitation between PES’s under some conditions . In Sec. 4, we examine the possibility to combine this kind of semiclassical theory of nonadiabatic transitions with the semiclassical wavepacket propagation method.

## 2 Controlling a molecule by complete reflection: Application to HI photodissociation

We shall apply the strategy using complete reflection  to HI photodissociation. The ab initio potential energy curve (PEC) information is reproduced in Fig. 2 of . There are three electronically excited states, and their transition dipole moments depend on the internuclear distance significantly.

When applying a stationary laser field, we can consider this system as a curve-crossing system: one curve from the electronically ground state crosses with the other three curves from the electronically excited states. At crossings nonadiabatic transitions occur and such a phenomenon can be accurately treated by the semiclassical ZN formula. If the energy of a vibrational state satisfies a resonant-like condition, then the phenomenon, complete reflection, occurs: such a wavepacket cannot escape from the upper adiabatic PEC to the lower adiabatic PEC. (The lifetime is infinite.) This strategy can be used to control photodissociation and some model calculations were done in .

To control HI photodissociation, we need to control three crossings at the same time. Of course, this is mathematically impossible because the complete reflection occurs at a certain energy point, but it might work in practice at some time interval. As shown in Fig. 1(a), at a certain energy ($`\mathrm{}\omega 3.58`$ eV) and up to a certain time interval (14 ps), the two fluxes ($`J_2(t),J_4(t)`$) corresponding to two electronically excited PEC’s connected to H+I channel nearly equal zero because this energy satisfies the complete reflection condition for both states to a good extent. In this case, we have to prepare the vibrationally excited state with $`v=4`$ ($`v=5`$ is better from experimental points of view , but the qualitative result is the same). In addition, the contribution from $`v=0`$ component, which might remain as a major component even after infrared excitation of the vibrational state, is very small as shown in Fig. 1(b). This means that the H+I photodissociation can be nearly completely achieved by using the vibrational state with $`v=4`$ and the stationary laser field with $`\mathrm{}\omega 3.58`$ eV. (In contrast, it is easy to achieve H+I photodissociation because only single excited PEC is asymptotically connected to H+I which should be blocked.)

We have not included the effect of rotation and temperature, which degrade the quality of control, but the actual experimental condition is expected to be much similar to our calculation .

## 3 Semiclassical implementation of optimal control theory

In the previous section, we have shown that the electronic transition can be controlled with the help of the semiclassical ZN formula. As mentioned in the introduction, however, laser-driven chemical reactions consist of two processes, and we need to control not only electronic transitions but also wavepacket propagation. There seems to be no simple semiclassical methods to deal with the latter, so we examine the possibility to combine the optimal control theory (OCT) with a semiclassical wavepacket propagation method with the Herman-Kluk propagator . As an OCT procedure, we take the Zhu-Botina-Rabitz method , and substitute the semiclassical propagator into the control scheme. The numerical result for HD<sup>+</sup> molecule is shown in Fig. 2: The control here is to shift the vibrational ground state to 1 a.u. away from the equilibrium position, the target time $`T`$ is 100 fs, and the so called penalty factor $`\alpha `$ is 0.01.

As can be seen, the semiclassical result quantitatively agrees with the quantum result. Unfortunately, however, this straightforward semiclassical calculation needs more computational time compared with the corresponding quantum calculation! This is because the optimal field expressed as

$$\epsilon (t)=\frac{1}{\alpha }\mathrm{Im}\left[\varphi (t)|\chi (t)\chi (t)|\mu |\varphi (t)\right]$$
(1)
requires $`𝒪(N^2)`$ calculations where $`N`$ is the number of the trajectories. Here $`|\varphi (t)`$ and $`|\chi (t)`$ are semiclassically calculated wavefunctions with computational cost $`𝒪(N)`$; so $`\varphi (t)|\chi (t)`$ and $`\chi (t)|\mu |\varphi (t)`$ amount to such an order of calculation in general. ($`\mu `$ is the transition dipole moment.) One might expect that we can reduce the cost by decreasing the width of the Gaussian wavepacket in the HK propagator; but it turns out that the overall efficiency cannot be improved. The same difficulty appears when one semiclassically calculates general correlation functions as analyzed by Miller .

We are now planning to use a sort of genetic algorithm  to circumvent this difficulty since the optimal fields in the genetic algorithm procedure are represented as “genes”, and there is no such a scaling problem. (The initially guessed field can be obtained from the concept of nonadiabatic transition between vibrational states.)

## 4 Semiclassical IVR method for nonadiabatic transitions

The semiclassical methods mentioned above separately treat the processes of adiabatic propagation on a single adiabatic PES and those of electronic transition. This means that the whole process should be divided into three steps: (i) propagation on an initial PES, (ii) nonadiabatic transition, and (iii) propagation on a final PES. The optimal field should be designed so that no unnecessary interference occurs between the steps. In order to overcome such a restriction and to use the unique pulse to control the process, semiclassical IVR methods for nonadiabatic transitions should be constructed. One of the purposes of this work is to develop such a method which generalizes the ordinary Herman-Kluk propagator for the case of several electronic states. For other studies in this direction, see .

The research is still under way and preliminary results for a 1D case are presented. The model system employed is H$`{}_{}{}^{+}{}_{2}{}^{}`$ molecule composed of 1s$`\sigma _g`$ and 2p$`\sigma _u`$ states. An initial wavefunction is assumed to be a Gaussian of width 0.5 a.u. with center at 5 a.u. on the 1s$`\sigma _g`$ state. The external field is assumed to be a linearly polarized femtosecond pulse with the Gaussian profile of FWHM = 10 fs. The total duration of wavepacket propagation is 20 fs. The wavelength of the femtosecond pulse is 515 nm and the crossing point of the dressed electronic states is located at 4 a.u. The results for the wavepacket propagation are shown in Fig. 3.

## 5 Outlook

We have advocated the use of semiclassical methods for control problems in view of its general capability to treat multidimensional systems with less computational cost. If the dimensionality of the system is high, the effects of “chaos” might also affect the quality of control. We have shown that a chaotic system called a kicked rotor can be controlled by using the Zhu-Botina-Rabitz method even when the system becomes strongly chaotic in the classical limit . It should be confirmed whether this is generic or not for multidimensional systems. For much larger systems, even semiclassical calculations themselves are formidable, and in such a situation we need to use some kind of mixed quantum-classical methods. They are very practical ways to treat multidimensional phenomena like vibrational relaxation in solvents , so it is interesting to control such phenomena with use of mixed quantum-classical methods.


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# Spin-wave scattering at low temperatures in manganite films

## Abstract

The temperature $`T`$ and magnetic field $`H`$ dependence of the resistivity $`\rho `$ has been measured for La0.8-ySr0.2MnO3 (y=0 and 0.128) films grown on (100) SrTiO3 substrates. The low-temperature $`\rho `$ in the ferromagnetic metallic region follows well $`\rho (H,T)=\rho _0(H)+A(H)\omega _s/\mathrm{sinh}(\mathrm{}\omega _s/2k_BT)+B(H)T^{7/2}`$ with $`\rho _0`$ being the residual resistivity. We attribute the second and third term to small-polaron and spin-wave scattering, respectively. Our analysis based on these scattering mechanisms also gives the observed difference between the metal-insulator transition temperatures of the films studied. Transport measurements in applied magnetic field further indicate that spin-wave scattering is a key transport mechanism at low temperatures.

The observation of colossal magnetoresistance CMR effect in manganite films sjin  has produced a resurgence of interest in these materials for both fundamental physics and their possible application in recording media and magnetic switching devices. The microscopic transport mechanism in these materials has long been thought to be double exchange DE zene ; ande ; kubo . However, it has been realized mill  that the effective carrier-spin interaction in the DE model is too weak to lead to a significant reduction of the electronic bandwidth, which would justify the observed several orders of magnitude increase in conductivity just below the Curie temperature $`T_C`$. Indeed, a large number of experiments have shown that the DE scenario alone cannot account for the properties of the manganites and that CMR is not purely electronic in origin zhao ; pdai .

Low-temperature charge transport measurements of manganites in the ferromagnetic metallic state are essential in clarifying the specific mechanisms responsible for the CMR effect. At low temperatures, a dominant $`T^2`$ term in resistivity has generally been observed urus ; snyd ; akim . Although the $`T^2`$ behavior is consistent with electron-electron interaction babe , the coefficient of the $`T^2`$ term is about 60 to 70 times larger than the one expected for electron-electron scattering kado . Moreover, a careful check of the low-temperature resistivity zhao2 ; furu  has shown substantial deviation from the $`T^2`$like behavior in the very low temperature region. Other power-law temperature dependences of the resistivity have also been reported akim ; furu ; schi ; jaim ; zhao3 ; zhan ; cald . At present, there is no agreement on the actual scattering mechanism below the Curie temperature.

Here, we address the low-temperature scattering mechanism in manganites through resistivity measurements of La0.8-ySr0.2MnO3 ($`y=0`$ and 0.128) films grown on SrTiO3 substrates, measured in zero field as well as applied magnetic fields up to 14 T. Our data indicate that spin-wave scattering, which gives a $`T^{7/2}`$ dependence in the low-temperature resistivity, is a dominant dissipation mechanism in the ferromagnetic state of these manganites, besides scattering of small polarons by a soft optical phonon mode. Our analysis of the resistivity data in terms of small-polaron and spin-wave scattering mechanisms, and the spin fluctuation model also gives the observed difference in the metal-insulator transition temperature $`T_{MI}`$ of the three films studied.

Thin films of La0.8Sr0.2MnO3 and La0.672Sr0.2MnO3 were grown on (100) SrTiO3 single crystal substrates by using pulsed laser deposition technique. The substrate temperature was 7500C, and the oxygen partial pressure in the chamber was maintained at 0.2 mbar. The growth procedure and its optimization is described elsewhere lebe ; chen . The film thickness was deduced from deposition time normalized to calibration runs. The DC resistivity of the films was measured in zero-field as well as in applied magnetic fields up to 14 T using the standard four-probe technique. The electrical current was in the film plane, perpendicular to the applied magnetic field. A constant current of 100 $`\mu `$A provided by a Keithley 2400 sourcemeter was used. The magnetization $`M`$ was measured in a magnetic field parallel to the film plane using a Quantum Design Superconducting Quantum Interference Device (SQUID) magnetometer.

Figure 1 shows zero-field resistivity data for the 200 $`\AA `$ lanthanum deficient La0.672Sr0.2MnO3 film, and for the 200 and 2000 $`\AA `$ La0.8Sr0.2MnO3 films. The 200 $`\AA `$ lanthanum deficient film has a $`T_{MI}`$ of 364 K, which is close to that of a La0.7Sr0.3MnO3 single crystal urus . The observed $`T_{MI}`$ of 280 K for the 200 $`\AA `$ La0.8Sr0.2MnO3 is close to the values of 270 and 290 K, obtained for as-grown and annealed in N2 gas films, respectively, with same composition hlju . The $`T_{MI}`$ of 188 K for the 2000 $`\AA `$ La0.8Sr0.2MnO3 film is lower than that for single crystal specimens urus . One possible explanation is the nonstoichiometric oxygen content in this film. In fact, a significant effect of the oxygen content on $`T_{MI}`$ has been observed in La1-xSrxMnO3 single crystals shio . Thus, the composition of this low-$`T_{MI}`$ film is probably La0.8Sr0.2MnO3-δ. The $`T_C`$ of each film, determined from magnetization measurements (data not shown), coincides with its $`T_{MI}`$. The residual resistivity of these films increases with decreasing $`T_{MI}`$, indicating that the films with lower $`T_{MI}`$ are worse metals at low temperatures.

To elucidate the scattering mechanisms in the ferromagnetic metallic region, we plot in Fig. 2 the low-temperature behavior of the zero-field resistivity for the films studied. The resistivities of the three films can be fitted well with

$$\rho (T)=\rho _0+\frac{A\omega _s}{\mathrm{sinh}^2(\mathrm{}\omega _s/2k_BT)}+BT^{7/2},$$
(1)
where $`\rho _0`$, the residual resistivity due to various temperature-independent scattering mechanisms, is taken as the resistivity at 10 K, and $`A`$, $`\omega _s`$ (average frequency of the softest optical mode), and $`B`$ are fitting coefficients. The excellent fit of the data with Eq. (1) (solid curves in Fig. 2) suggests that the terms $`A\omega _s/\mathrm{sinh}^2(\mathrm{}\omega _s/2k_BT)`$ and $`BT^{7/2}`$ capture the basic physics responsible for charge carrier scattering in this low-temperature region. The values of $`T_{MI}`$, $`\rho _0`$, and the fitting coefficients of these films are given in Table I.

Previous reports have shown that the resistivity of La0.75Sr0.25MnO3 films grown on (100) LaAlO3 substrate follows well a $`\rho (T)`$ dependence similar to Eq. (1) in which the third term, however, has a $`T^{9/2}`$ power-law dependence, indicative of two-magnon scattering zhao3 . Nevertheless, the fit of our resistivity data with Eq. (1) for the three films studied is better over a wider temperature range than a fit in which the third term in $`\rho (T)`$ is $`BT^{9/2}`$.

According to the theory of small-polaron conduction at low temperatures lang , the relaxation rate $`1/\tau `$ for small polarons is proportional to $`1/\mathrm{sinh}^2(\mathrm{}\omega _s/2k_BT)`$ zhao2 ; zhao3 . Thus, the term $`A\omega _s/\mathrm{sinh}^2(\mathrm{}\omega _s/2k_BT)`$ in Eq. (1) is consistent with small polaron coherent motion involving relaxation due to a soft optical phonon mode zhao2 . The values of the fitting parameter $`\mathrm{}\omega _s/2k_B`$ of the La0.8-ySr0.2MnO3 films are in the 15.1 to 71.9 K range, in agreement with values determined from low-temperature specific heat ($`\mathrm{}\omega _s/2k_B=`$ 48 K) and other resistivity studies of La1-xCaxMnO3 zhao2 ; zhao3 . In addition, inelastic neutron scattering reic  and reflectivity coul  measurements support the phononic character of charge carriers for La0.8Sr0.2MnO3.

We attribute the $`T^{7/2}`$ dependence of the low-temperature resistivity in Eq. (1) to spin-wave scattering. The reason is the following. In the general theory of spin-wave interactions proposed by Dyson in early 1956, which gives a complete description of the thermodynamic properties of a ferromagnet at low temperatures, the mean-free path $`l`$ for spin-spin collisions is proportional to $`T^{7/2}`$ dyso . This gives a $`T^{7/2}`$ temperature dependence for the resistivity since $`\rho =m^{}v_F/(ne^2l)`$, where $`m^{}`$ is the effective mass of the charge carriers, $`n`$ is the carrier concentration, and $`v_F`$ is the Fermi velocity. In fact, when the spin orientation angle between neighboring sites is small enough, the DE Hamiltonian in the low-temperature ferromagnetic state can be mapped into the Heisenberg Hamiltonian.

The temperature independent term $`\rho _0`$ in Eq. (1) is usually ascribed to scattering from impurities, defects, grain boundaries, and domain walls. The values of $`\rho _0`$ for the 200 $`\AA `$ La0.8-ySr0.2MnO3 films are comparable with the value for a La0.8Sr0.2MnO3 single crystal urus , indicating weak external scattering. In general, $`\rho _0`$ is proportional to $`m^{}/n\tau _0`$, where $`\tau _0`$ is the zero-temperature relaxation time. Assuming that $`\tau _0`$ does not change a lot among the present films, the smaller (larger) value of $`\rho _0`$ for the 200 $`\AA `$ La0.672Sr0.2MnO3 film (2000 $`\AA `$ La0.8Sr0.2MnO3 film) than for the 200 $`\AA `$ La0.8Sr0.2MnO3 film indicates that $`n>0.2`$ ($`n<0.2`$). As discussed above, $`n<0.2`$ is probably a result of oxygen vacancies. These results for $`n`$ are consistent with the defect chemistry roos  and are included in Table I.

Next we show that the observed difference in $`T_{MI}`$ or $`T_C`$ for the three films studied can be explained based on the values of the above fitting parameters. The spin fluctuation model varm  gives $`T_CWn(1n)/20`$, where $`W`$ is the electronic “bare” bandwidth. However, it has been shown that the huge isotope effect zhao , the strong sensitivity to oxygen content dete , and the significant strain effect chen  present in these manganites can be well explained if $`W`$ is replaced by an effective bandwidth $`W_{eff}W\mathrm{exp}(\gamma E_b/\mathrm{}\omega )`$, where $`E_b`$ is the binding energy of the polarons, which can be estimated from the activation energy $`E_A`$ as $`E_b2E_A`$, $`\omega `$ is the characteristic frequency of the optical phonon mode, which can be taken as $`\omega \omega _s`$, and $`\gamma `$ is a positive constant. The expression of $`T_C`$, in which $`W`$ is replaced by $`W_{eff}`$, shows that $`T_C`$ increases as $`W`$, $`\omega `$, and $`n`$ increase (for $`n0.5`$) and $`E_A`$ decreases. Spin-wave scattering implies that the fitting coefficient $`BD_s^{7/2}`$ furu , where $`D_sW`$ is the spin-wave stiffness coefficient ande ; kubo . Hence, an increase in $`W`$ is reflected as a decrease in $`B`$. We determined $`E_A`$ to be 1068 and 1546 K for the 200 and 2000 $`\AA `$ La0.8Sr0.2MnO3 film, respectively, by fitting the resistivity data in the high-temperature paramagnetic region in terms of the adiabatic small-polaron model emin . We took $`E_A`$ for the 200 $`\AA `$ La0.672Sr0.2MnO3 film, for which the available data in the paramagnetic region are over a narrow temperature range due to its higher $`T_{MI}`$, to be the same as $`E_A`$ for the 200 $`\AA `$ La0.8Sr0.2MnO3 film chen . These values of $`E_A`$ are also included in Table I. As predicted above, Table I shows that, indeed, the film with larger $`\omega `$ and $`n`$ and smaller $`B`$ and $`E_A`$ has higher $`T_{MI}`$. Therefore, the present results further provide strong support for the small phonon and magnon scatterings as low-temperature dissipation mechanisms.

We now address the effect of the magnetic field on the low-temperature conduction. Figure 3 is a plot of $`\rho `$ vs $`T`$ data ($`T120`$ K) of the 200 $`\AA `$ La0.8Sr0.2MnO3 film measured at various magnetic fields, while its inset shows $`\rho (H,T)`$ over the whole measured temperature range ($`2T400`$ K). Fits of the main panel data with Eq. (1), with A and B fitting parameters and $`\omega _s`$ taken from zero-field fitting, give the solid curves. Notice the excellent agreement between the curves and the data. Equally good fitting results were obtained for the other two films studied. This universality of charge dissipation at low temperatures with respect to thickness, composition, and magnetic field further indicates that the proposed dissipation mechanisms are intrinsic.

The above fitting has shown that $`A`$ is only weak field dependent, while $`B`$ has a stronger field dependence \[$`B(H)`$ is shown in Fig. 4\]. Hence, the magnetoresistance observed in this low-temperature range is absorbed primarily in the $`T^{7/2}`$ term. This is a reasonable result since this term is the spin-wave contribution to scattering, hence, resistivity.

Figure 4 shows the magnetic field dependence of both $`B`$ and $`T_{MI}`$ of the 200 $`\AA `$ La0.8Sr0.2MnO3 film. The effect of an applied field is to open an energy gap in the magnon spectrum. As a result, the spin-wave scattering should decrease with increasing $`H`$. This is, indeed, reflected by the decrease of $`B`$ with increasing $`H`$. Note also that $`T_{MI}`$ increases with increasing $`H`$. This correlation between $`T_{MI}`$ and $`B`$ further indicates that spin-wave scattering is a key transport mechanism at low temperatures in these manganites.

In conclusion, we presented resistivity measurements in fields up to 14 T on La0.8-ySr0.2MnO3 films with different composition and/or thickness. Our results indicate that the dissipation mechanisms in the low-temperature ferromagnetic state are spin-wave and small-polaron scattering. The fitting parameters obtained by analyzing the resistivity data in terms of these dissipation mechanisms explain the observed difference in $`T_{MI}`$ among the films studied. Transport measurements in applied magnetic fields indicate that spin-wave scattering is an essential dissipative mechanism at low temperatures.

This research was supported at KSU by the National Science Foundation under Grant No. DMR-0102415.


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# The angular size - redshift relation in power-law cosmologies

## I Introduction

Over the past few years, an impressive convergence of observational facts have led cosmologists to search for alternative cosmologies. Among these facts, the most ramarkable finding surely comes from distance measurements of type Ia supernovae (SNe Ia) that suggest that the expansion of the universe is speeding up, not slowing down perlmutter . Such a result, when combined with the latest Cosmic Microwave Background (CMB) data and clustering estimates, seems to provide a compelling evidence for a non-zero cosmological constant $`\mathrm{\Lambda }`$ efs .

On the other hand, it is also well known that the same welcome properties that make models with a relic cosmological constant ($`\mathrm{\Lambda }`$CDM) our best description of the observed universe also result in a serious fine tuning problem wein . The basic reason is the widespread belief that the early universe evolved through a cascade of phase transitions, thereby yielding a vacuum energy density which is presently 120 orders of magnitude smaller than its value at the Planck time. Such a discrepancy between theoretical expectations and empirical observations contitutes a fundamental problem at the interface uniting astrophysics, cosmology and particle physics. In the last years, several attempts have been done in order to alleviate the cosmological constant problem. For example, in the so-called dynamical $`\mathrm{\Lambda }(t)`$ scenarios (or deflationary cosmology), the cosmological term is a function of time and its presently observed value is a remnant of the primordial inflationary/deflationary stage ozer . Other examples are scenarios in which the evolution of classical fields are coupled to the curvature of the space-time background in such a way that their contribution to the energy density self-adjusts to cancel the vacuum energy dolgov , as well as some recent ideas of a SU(2) cosmological instanton dominated universe allen . At least in the two latter exemples, an interesting feature is a power-law growth for the cosmological scale factor $`R(t)t^\alpha `$, where $`\alpha `$ is determined by observational data and takes values within the interval $`0\alpha \mathrm{}`$. A linear evolution of the scale factor is also supported in some alternative gravity theories, e.g., non-minimally coupled scalar-tensorial theories linear , as well as in standard model with a specially chosen equation of state kolb .

The motivation for seriously investigating these power-law scenarios comes from several considerations. For example, for $`\alpha 1`$ such models do not suffer the horizon problem. Moreover, the scale factor in such theories does not constrain the matter density parameter and, therefore, they are free of the flatness problem. There are also observational motivations for considering power-law cosmologies. For $`\alpha 1`$, the predicted age of the universe is $`t_oH_o^1`$, i.e., at least $`3050\%`$ greater than the prediction of the flat standard model (without cosmological constant), thereby making such a universe confortably in agreement with the recent age estimates of globular clusters and high-$`z`$ redshift galaxies dev1 . Recently, it was shown that such models are also compatible with the currently data of SNe Ia for a power index $`\alpha 1`$ dev  (see, however, steigman  for a discussion involving SNe Ia and primordial nucleosynthesis constraints).

In this paper we explore the prospects for constraining the power-law index $`\alpha `$ from the angular size measurements of high-$`z`$ milliarcsecond radio sources. We also study the influence of this dimensionless parameter on the minimal redshift at which the angular size of an extragalactic source takes its minimal value. For the sake of simplicity and also motivated by the latest results of CMB analyses we focus our attention on flat scenarios. We show that a good agreement between theory and observation is possible if $`\alpha =1.0\pm 0.3`$ at $`68\%`$ c.l. with the characteristic lenght of the sources of the order of $`l26`$ pc (for $`H_o=72\mathrm{k}\mathrm{m}\mathrm{s}^1\mathrm{Mpc}^1`$).

This paper is organized as follows. In section II some basic assumptions and distance formulas are presented. The dependence of the minimal redshift $`z_m`$ on the index $`\alpha `$ is studied in section III. In section IV we analyse the constraints from angular size data on this class of cosmologies and compare them with other independent limits. In section V our main conclusions are presented.

## II Power-law cosmologies: basic equations

Let us now consider the flat Friedmann-Robertson-Walker (FRW) line element

$$ds^2=c^2dt^2R^2(t)\left[d\xi ^2+\xi ^2(d\theta ^2+\mathrm{sin}^2\theta \mathrm{d}\varphi ^2)\right],$$
(1)
where $`\xi `$, $`\theta `$, and $`\varphi `$ are dimensionless comoving coordinates and $`R(t)`$ is the cosmological scale factor.

We study a general class of power law cosmology in which the scale factor is given in terms of the arbitrary dimensionless parameter $`\alpha `$

$$R(t)\frac{c}{H_0}\left(\frac{t}{t_0}\right)^\alpha .$$
(2)
The expansion rate of the universe is described by the Hubble parameter, $`H(t)=\dot{a}/a=\alpha /t`$ while the present expansion rate is defined by a Hubble constant, equal in this model to

$$H_o=\alpha /t_0$$
(3)
(here and subsequently the subscript “o” refers to its present value). By comparing the above expression with some recent estimates of the age parameter, it is possible to obtain directly limits on the dimensionless parameter $`\alpha `$. For example, by assuming $`t_o=13\pm 2`$ Gyr as a median value for the age estimates of globular clusters and using $`H_o=72\pm 8\mathrm{k}\mathrm{m}\mathrm{s}^1\mathrm{Mpc}^1`$, in accordance with the final results of the *Hubble Space Telescope* Key Project freedman , we find $`\alpha =0.96\pm 0.19`$.

As usual, the scale factor and the redshift are related by $`a/a_o=(1+z)^1`$ while the dimensionless Hubble parameter now takes the form

$$h(z)\frac{H(z)}{H_0}=(1+z)^{1/\alpha }.$$
(4)
From the above equations, it is straightforward to show that the comoving distance $`\xi (z)`$ for flat geometries is given by

$$\xi (z)=\frac{c\alpha }{R_oH_o(1\alpha )}\left[1(1+z)^{\frac{\alpha 1}{\alpha }}\right],$$
(5)
which, in the limit $`\alpha 1`$, reduces to

$$\xi (z)=\frac{c}{R_oH_o}\mathrm{ln}(1+\mathrm{z}).$$
(6)
The angular size redshift relation for a rod of intrinsic lenght $`l`$ is easily obtained by integrating the spatial part of Eq. (1) for $`\xi `$ and $`\varphi `$ fixed sand . One finds

$`\theta (z)={\displaystyle \frac{l(1+z)}{R_o\xi (z)}}={\displaystyle \frac{D(1+z)(1\alpha )}{\alpha \left[1(1+z)^{\frac{\alpha 1}{\alpha }}\right]}},`$ (7)
where the characteristic lenght $`l`$ is measured in parsecs (for compact radio sources) and the characteristic angular scale $`D=lH_o/c`$ is given in milliarcsecond (mas).

## III The critical redshift

As is well known, the existence of a critical redshift $`z_m`$ on the angular size - redshift relation may be qualitatively understood in terms of the cosmological expansion. The light observed today from a source at a given redshift $`z`$ was emmited when the object was closer (for a detailed discussion see janis ). Although nearby objects are not affected, a fixed angular size of extragalactic sources at high-$`z`$ is seen iniatially decreasing to a minimal value, say, $`z_m`$, and afterwards increasing to higher redshifts. Although this minimal redshift test cannot discriminate by itself among different cosmological models (different scenarios may predict the same $`z_m`$ values) alcaniz , a precise determination of $`z_m`$ or, equivalently, the corresponding minimal angular size value $`\theta (z_m)`$, may constitute, when combined with other cosmological tests, a powerful tool to check the validity of realistic world models. Such an effect was first predicted by Hoyle hoyle , originally aiming at distinguishing the steady state and Einstein-de Sitter cosmologies. Later on, the accumulated evidence against the original version of the steady state model have put such a scenario aside, and more recently the same is occurring with the theoretically favoured critical density FRW model teg .

The redshift $`z_m`$ at which the angular size takes its minimal value is the one cancelling out the derivative of $`\theta `$ with respect to $`z`$. From Eq. (7), we find

$$z_m=\alpha ^{\frac{\alpha }{\alpha 1}}1,$$
(8)
which provides $`z_m=e11.72`$ in the limit $`\alpha 1`$. Such a value is similar to the one predicted by an open FRW model with the matter density parameter of the order of $`\mathrm{\Omega }_m0.4`$ (see Table 1 of alcaniz ) as well as to the one predicted by a flat model with cosmological constant and $`\mathrm{\Omega }_m0.2`$ (see Table 1 of krauss ). In Fig. 1 we show the diagram $`z_m`$ as a function of the dimensionless parameter $`\alpha `$. Clearly, from the above equation, $`z_m`$ is an increasing function of $`\alpha `$. Note still that for values of $`\alpha 0.5`$ the minimal redshift takes small values ($`z_m1`$), which is not observed from the current data. As expected, for $`\alpha =2/3`$ the standard prediction, $`z_m=5/4`$, is readily recovered.

## IV Constraints from high-$`z`$ angular size measurements

In this section we study the constraints on the parameter $`\alpha `$ from the angular size measurements of high-$`z`$ milliarcsecond radio sources. To place such constraints we use the $`\theta (z)`$ data compiled by Gurvits et al. gurv . This data set, originally composed by 330 sources distributed over a wide range of redshift ($`0.011z4.72`$), was reduced to 145 sources with spectral index between $`[0.38,0.18]`$ and total luminosity $`Lh^210^{26}`$ W/Hz in order to minimize any possible dependence of the angular size on the spectral index and/or linear size on luminosity gurv . This new subsample was distributed into 12 bins with 12-13 sources per bin. In our analysis we assume that possible evolutionary effects can be removed from this sample since compact radio jets are (i) typically less than 100 pc in extent, and therefore, their morphology and kinematics do not depend considerably on the intergalactic medium and (ii) they have ages of the order of years, i.e., much smaller than the cosmological scale of time $`H_o^1`$ kell . This particular data set has been extensively used in the recent literature, with several authors aiming mainly at constraining different quintessence scenarios myself .

To determine the confidence regions in the plane $`D\alpha `$ we use a $`\chi ^2`$ minimization for the range of $`\alpha `$ and $`D`$ spanning the interval  and \[0.01,2\], respectively

$$\chi ^2=\underset{i=1}{\overset{12}{}}\frac{[\theta (z_i,D,\alpha )\theta _{oi}]^2}{\sigma _i^2},$$
(9)
where $`\theta (z_i,D,\alpha )`$ is given by Eq. (7) and $`\theta _{oi}`$ stands for the observed values of the angular size with errors $`\sigma _i`$ of the $`i^{th}`$ bin in the sample.

Figure 2 shows a log-log plot of the angular size versus redshift for power-law cosmologies with some selected values of the dimensionless parameter $`\alpha `$. For the sake of comparison, the current favoured cosmological model, namely, a flat scenario with $`70\%`$ of the critical energy density dominated by a cosmological constant ($`\mathrm{\Lambda }`$CDM) is also shown. In Fig. 3 we show the contours of constant likelihood (68% and 95%) in the plane $`\alpha D`$. Note that the data set allows a large interval for the parameter $`\alpha `$, which shows the impossibility of placing very restrictive constraints on the index $`\alpha `$ from the current $`\theta (z)`$ data. From this analysis we obtain $`\alpha =1.006`$ and $`D1.28`$ ($`l18.8h^1`$ pc) as the best fit values. This particular value of $`\alpha `$ is very close to the one obtained in Sec. II by using recent age estimates of globular clusters and also supports the idea of a strictly linear evolution of $`R(t)`$ (i.e., $`R(t)t`$). In Fig. 4, by marginalising over the characteristic angular scale $`D`$, we show the normalised likelihood curve ($`/_{max}`$) as a function of the parameter $`\alpha `$. The best-fit value for this parameter corresponds to the maximum value of the likelihood function

$$(\alpha )=\mathrm{exp}(\chi ^2(\alpha ,D))𝑑D.$$
(10)
As can be seen from that figure, the likelihood is a sharply function of $`\alpha `$ with its maximum value centered at $`\alpha =1.006`$. We also obtain $`0.704\alpha 1.312`$ within $`68\%`$ c.l. and $`0.428\alpha 1.908`$ within $`95\%`$ c.l..

At this point, it is also interesting to compare our results with some other independent constraints on the power-law index $`\alpha `$. For example, Dev et al. dev1  used SNe Ia data to show that a good agreement between these data and the class of power-law cosmologies studied here is possible for values of $`\alpha =1.0\pm 0.04`$. For a open scenario a study of the statistical properties of gravitational lenses provided $`\alpha =1.13_{0.3}^{+0.4}`$ at 68% c.l. while the predicted number of lensed quasars for the same sample implied $`\alpha =1.09\pm 0.3`$ dev . Age estimates of high-$`z`$ galaxies require a lower limit of $`\alpha 0.8`$ dev . All these determinations agree satisfactorily with the limits obtained from the analysis presented in this paper.

## V conclusion

We have studied some properties of the angular size - redshift relation in a general class of power-law cosmologies in which the scale factor is expressed as a function of an arbitrary dimensionless parameter $`\alpha `$. We have investigated the influence of this parameter on the redshift $`z_m`$ at which the angular size takes its minimal value. Moreover, by using measurements of the angular size for a large sample of milliarcsecond compact radio sources we also have placed new constraints on the power-law index $`\alpha `$. In particular, after marginalising over the characteristic angular scale $`D`$ we have found $`\alpha =1\pm 0.3`$ at 68% c.l., a result that agrees very well with other independent determinations based on different methods. We emphasize that if a definitive agreement between the contraints derived from classical cosmological tests and primordial nucleosythesis could be shown, this class of power-law cosmologies would constitute an interesting alternative to the standard cosmology.

###### Acknowledgements.

The authors are grateful to Professor L. I. Gurvits for sending his compilation of the angular size data and to R. G. Vishwakarma and E. Bentivegna for useful discussions. JSA is supported by the Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq - Brasil) and CNPq (62.0053/01-1-PADCT III/Milenio).


text:
# An angle-resolved soft x-ray spectroscopy study of the electronic states of single crystal MgB2

## I Introduction

The discovery of superconductivity in MgB2 came as a surprise. Its unusually high transition-temperature immediately motivated intensive investigations. Although the conventional BCS mechanism most likely underlies this peculiar superconductivity, the precise mechanisms are less clear. Different sample qualities and different experimental techniques show inconsistent gap values ranging from 2 meV to 7 meV. However, in a single crystal sample, results are less ambiguous. A recent angle-resolved photoemission (PE) study on a small MgB2 single crystal showed detailed dispersion of the occupied band along the $`\mathrm{\Gamma }K`$ and $`\mathrm{\Gamma }M`$ directions. However, due to the large background and low intensity for normal emission, the dispersion along the $`k_z`$-direction was not resolved.

Soft x-ray absorption (SXA) spectroscopy  complements PE by providing an element and angular momentum selected local, partial density of states (LPDOS) of the unoccupied bands. Similarly, soft x-ray fluorescence (SXF) spectra provide a measure of the LPDOS for the occupied valence bands. Although these spectroscopies are not generally selective for momentum, they can often provide an accurate measure of density of states features associated with critical points of the band structure and thus provide a detailed check on theoretical band calculations. These features of x-ray spectroscopies are clearly illustrated in a recent paper (the first paper of Ref. ) on MgB2, which used SXF and SXA studies to map the boron p-LPDOS for a polycrystalline sample.

We have recently shown that in an anisotropic material such as NaV2O5, additional selectivity can be obtained by varying the incident angle of the exciting x-rays.  By varying the incident angle of exciting x-rays so that the polarization vector is varied with respect to a bond direction, it is possible to selectively excite electrons to electronic orbitals having particular spatial orientation. In this paper, we report angle resolved soft x-ray absorption and emission measurements at the boron $`K`$-edge of a single crystal film of MgB2. The soft x-ray absorption spectra provide a measure of the B-2p LPDOS for unoccupied states above the Fermi level. The angular resolved spectra allow us to separate excitation to band states derived from B $`\sigma `$ states directed within the boron plane and $`\pi `$ states directed perpendicular to the plane. The results enable us to identify critical points of unoccupied band states along several crystal-momentum directions, which can be directly compared to our theoretical calculations.

For excitation near a band edge, the excitation and emission processes may be coupled so that the emission spectra must be interpreted in terms of a resonant inelastic x-ray scattering (RIXS) process. In the RIXS process incident x-rays excite electronic excitations and are scattered with reduced energy. Previous RIXS experiments in graphite, diamond, silicon, cBN and hBN show that in well screened and delocalized electronic systems the momentum conservation inherent in the RIXS process can provide direct information about band dispersion. These analyses generally assume that the momentum transferred in the RIXS process is small on the scale of the Brillouin zone so that the electronic excitations induced by RIXS are nearly vertical in the reduced zone. In MgB2, however, we observe a strong enhancement of a narrow band of states near the top of the occupied band that requires an electronic excitation across the Fermi level and thus a transfer of momentum. The variation of this enhancement with incident angle demonstrates that the enhancement is a result of momentum transfer from the RIXS process, and not primarily associated with other processes such as phonon-assisted transitions that might allow momentum to be conserved.

The paper is arranged as follows. In Section II, we present the angular-resolved absorption spectra. The angular-resolved RIXS spectra are presented in Section III.

## II Angular resolved x-ray absorption spectra

A single crystal of MgB2 was grown as a thin film of 400 nm thickness on the $`R`$-plane ($`1\overline{1}02`$) of an Al2O3 substrate. An amorphous B thin film was deposited by pulsed laser deposition and a high-quality and single crystal MgB2 film was obtained by sintering the thin film at 900C for 20 minutes in Mg vapor. The crystal quality and orientation was confirmed by x-ray diffraction. The process is described in detail elsewhere. The dc magnetization measured with a superconducting quantum interference device (SQUID) magnetometer showed that the superconducting transition temperature (Tc) is 39 K, and the 10-90% transition width is 0.7 K. Our soft x-ray measurements were made at room temperature at Beamline 8.0 of the Advanced Light Source at Lawrence Berkeley National Laboratory. The slits of the beamline monochromator were set to provide a resolution of about 0.1 eV for the absorption spectra, while the resolution of the emission spectrometer is about 0.2 eV at the 190 eV energy of the Boron K spectra.

The experimental geometry is indicated in Fig. 1. MgB2 is a layered compound with alternating layers of boron and Mg stacked along the $`c`$ axis. Graphite-like hexagonal layers of boron lie in the $`ab`$ plane. Linearly polarized x-ray light from an undulator and monochromator was incident on the sample. By rotating the sample holder, we can scan the polarization vector from the $`ab`$ plane toward the $`c`$ axis with $`\theta `$ changed from 15 to 45. $`\theta `$ measures the angle between the incident x-ray beam and the sample normal as well as the angle between the polarization vector of incident photons and the $`ab`$ plane.

Figure 2(a) shows the dramatic change of the absorption spectra measured in total fluorescent yield mode with $`\theta `$. The spectra shown are taken at 7.5 intervals from 15 to 45 with angles measured from the $`ab`$ plane. The experimental spectra of Fig. 2(a) are normalized with respect to the total areas from 183.55 to 208.55 eV (boron $`K`$-edge). Experimental and theoretical spectra are aligned with peak labeled $`a`$. The Fermi level is set to zero (long dashed line). The zero energy corresponds to an energy of 187.28 eV with uncertainty of about 1 eV in the absolute energy, consistent with our previous measurement. The relative energies of emission and absorption spectra are calibrated to be accurate to about 0.1 eV. Figure 2 shows that the Fermi level cuts through the pre-edge of peak $`a`$, a result which agrees with the photoemission data  and shows normal metallic behavior. We identify six spectral features labeled from $`a`$ to $`f`$. At $`\theta =15`$, only two peaks $`a`$ and $`f`$ are observable leaving a 4 eV-wide valley from 1 eV to 5 eV. As the polarization rotates from the $`ab`$ plane toward the $`c`$ axis, peak $`a`$ grows slightly while peak $`f`$ drops. The most remarkable change is in the valley where the whole valley is gradually filled. We will concentrate on the two broad peaks at 2.2 and 2.8 eV above the Fermi level, which increase in amplitude to a point comparable to peak $`a`$. We note here that in a polycrystalline or powder sample these angular dependent changes in the absorption spectra are not observed because they are intrinsically angle averaged.

Our calculated ab initio results are shown in Fig. 2(b), where we also present two additional spectra at $`\theta =0`$ and 90. For an easy comparison, we plot spectra calculated for the exact same experimental conditions. The angular variation results from explicit calculation of the dipole matrix elements taking into account the projection of the polarization vector on the orbital amplitude in real space. The theoretical calculations have been described in greater detail in a recent paper on NaV2O5. In brief, we calculate the eigenvalues and wavefunctions by solving the Kohn-Sham equation,

$$\widehat{H}\mathrm{\Psi }_{n𝐤}(𝐫)=\{\frac{\mathrm{}^2}{2m}^2+\widehat{V}_{\mathrm{eff}}\}\mathrm{\Psi }_{n𝐤}(𝐫)=E_{n𝐤}\mathrm{\Psi }_{n𝐤}(𝐫).$$
(1)
Then, we compute transition matrix elements between the core level and unoccupied bands. It is quite impressive that the theoretical spectra reproduce the experimental ones very accurately. Both the overall shape and peaks and valleys are consistent with the experimental counterparts. A quantitative comparison is given in Table I. One notices that except for peak $`f`$, theoretical results for peaks and valleys from $`b`$ to $`e`$ are about 0.2 eV larger than the experimental ones, which may suggest band narrowing possibly due to correlation effects. This band narrowing, if real, is much smaller than the simple metals such as Na, Li and Mg, especially considering the experimental uncertainty of about 0.2 eV. In any case, the effect is small.

### A Incident at $`\theta =15`$

The good agreement between theory and experiment paves the way for a detailed investigation of the origin of the peaks. To help our analysis, we draw several vertical short-dashed lines across both the absorption spectra \[Figs. 2(a) and 2(b)\] and the band structure \[Fig. 2(c)\] to highlight important connections. We label those crossing points of peaks $`a`$, $`c`$, $`d`$ and $`f`$ by $`a_1`$, $`a_2`$, etc. With an incident angle of 15, the polarization vector is 15 from the $`ab`$ plane, so that we mostly probe the $`\sigma `$-orbitals directed between B atoms lying in the a-b plane. For excitation to states within 0.5 eV of the absorption edge, we see from the spectra that only peak $`a`$ is excited. Now comparing with the band structure, we can see six different points from $`a_1`$ to $`a_6`$ which potentially contribute to this peak and distribute almost evenly along all momentum directions. For instance, points $`a_1`$ and $`a_4`$ in Fig. 2(c) fall near the $`\mathrm{\Gamma }`$ point along the $`\mathrm{\Gamma }M`$ and $`\mathrm{\Gamma }K`$ lines respectively, while $`a_2`$ is close to the $`M_1`$ point. $`a_3`$ is almost in the middle of the $`\mathrm{\Gamma }K`$ line, and $`a_5`$, representing two nearby points along the $`AL`$ line, is close to the $`A`$ point, whereas $`a_6`$ along the $`AL`$ line is close to the $`L`$ point.

If we solely depended on the energy position, we would not be able to resolve these different band contributions to the $`a`$ peak, a common complication in soft x-ray spectroscopy. Fortunately, MgB2 is highly anisotropic so that there are strong variations in the angular dependent transition matrix elements that allow us to resolve the contributions from different bands. We can use the transition matrix elements $`\psi _{nk}(r)|\stackrel{}{E}\stackrel{}{r}|\psi _{B1s}(r)`$ to resolve these features, where $`|\psi _{nk}(r)`$ is the band state and $`|\psi _{B1s}(r)`$ is the boron 1s core level. Transition matrix elements contain both the direct space and reciprocal space information, which helps us to probe the spatial orientation of orbitals and reveal the dispersive band in momentum space.

In Fig. 3, in the upper part, we show the BZ in the three dimension, while in the lower part, we plot the calculated transition matrix elements at various positions in the BZ and for different angles of the incident light. The four columns represent the transition matrix elements for four peaks from $`a`$ to $`f`$ in the momentum space. Rows 1 and 2 refer to $`k_z=0`$ plane at the bottom of the BZ which contains the $`\mathrm{\Gamma }`$ point while 3 and 4 refer to $`k_z=2\pi /c`$ plane at the top of the BZ which contains the $`A`$ point (see the top graph in Fig. 3). The first and third rows refer to the results at $`\theta =15`$, while the second and fourth ones the results at $`\theta =45`$. The high symmetry $`k`$ points are also indicated in Figs. 3(a) and 3(c) for the top and bottom planes. Numbers near the contours in Fig. 3 indicate the magnitude of transition matrix elements (in arbitrary units). First focus on Figs. 3(a) and 3(c), which show the matrix elements contribution to peak $`a`$ for $`\theta =15`$. From those two figures, one can see clearly that the largest transition matrix elements are well localized at the $`\mathrm{\Gamma }`$ point and in the vicinity of the $`A`$ point while contributions from other directions are very small. In three dimensions, it is found that the matrix elements remain equally strong for the region surrounding the $`\mathrm{\Gamma }A`$ line that lies within the tubular Fermi surface  that surrounds this line (see the top graph of Fig. 3). Returning to Fig. 2(c), now we can identify that band states at $`a_1(a_4)`$ and $`a_5`$ contribute most strongly to peak $`a`$. Therefore, the position of peak $`a`$ can be used to measure the position for $`\mathrm{\Gamma }_1`$, which is 0.27 eV above the Fermi surface. Our assignment is also consistent with the nature of the $`\sigma `$ band along the $`\mathrm{\Gamma }_1A_1`$ line. It is well known that this famous $`\sigma `$ band is derived from electronic orbitals in the $`ab`$ plane. Since our present electric field polarization is nearly in the $`ab`$ plane, this band is strongly excited.

If we increase the incoming photon energy to 0.69 eV (with respect to the Fermi level), the spectra start to fall sharply since there is no density of states above $`A_1`$ and bands along $`MK\mathrm{\Gamma }`$ can not be effectively excited (see below). When we increase the photon energy further up to the $`\mathrm{\Gamma }_2`$ point, we begin to access a new band ($`c_4`$ and $`c_5`$, or $`d_4`$ and $`d_5`$), thus we would expect a strong increase of the spectral weight. Surprisingly, we see a 4 eV-wide valley instead. The valley also appears in the theoretical spectra (see Fig. 2(b)). The transition-matrix element contours in Figs. 3(e) and 3(g) are for peak $`c`$, and in Figs. 3(i) and 3(k) for peak $`d`$, but the matrix elements are small.

In order to obtain a qualitative understanding of these variations in the matrix elements, we calculated the spatial charge density distribution. For the bands at point $`c_6`$ (similarly $`d_6`$, $`c_2`$ and $`c_3`$), we find that they are derived from $`\pi `$-orbitals and are highly oriented along the $`c`$ axis (see Fig. 4(a)), which explains why they can not be effectively excited. However, this does not explain bands at points $`c_4`$, $`c_5`$, $`d_4`$ and $`d_5`$ since they do lie in the $`ab`$ plane (see Fig. 4(b)). A very careful investigation reveals the secret: those orbitals in Fig. 4(b) are strongly localized around Mg sites, not B sites. Since our measurement is element-specific and is done at the boron $`K`$ edge, we are not sensitive to orbitals around the Mg sites, which explains the appearance of the 4-eV wide valley at $`\theta =15`$.

Above the valley labeled $`e`$ at 3.66 eV, the spectra increase in intensity. Further increasing the photon energy to 6.0 eV above the Fermi level, we pick up high-lying $`\sigma `$ bands along the $`\mathrm{\Gamma }_3A_2`$ direction and the $`\mathrm{\Gamma }K`$ (A-L) line. This can be seen directly from the transition-matrix contour plot in Figs. 3(m) and 3(o). Therefore, the energy position of peak $`f`$ is a good measure of the position of the $`\mathrm{\Gamma }_3`$ and $`A_2`$ points. Our experiment gives the value of 6.65 eV, which can be compared with the theoretical value of 6.55 eV.

### B Incident at $`\theta =45`$

When we rotate the polarization vector from the $`ab`$ plane toward the $`c`$ axis ($`\theta =45`$), we begin to probe orbitals which are oriented along the $`c`$ axis. We start from peak $`a`$. Comparing Figs. 3(a) with 3(b) (Figs. 3(c) with 3(d)), one notices that the spectral weight moves away from the $`\mathrm{\Gamma }`$ (A) point to the M-K (H-L) line. Qualitatively we can say that the contribution to this peak from the $`\sigma `$-bands is decreasing with angle while the contribution from the $`\pi `$-bands bands is strongly increasing. Clearly, these angular measurements give us the ability to cleanly separate the contribution of bands with different spatial orientation to the measured density of states.

As the angle is increased, two broad peaks $`c`$ and $`d`$ appear at 2.2 and 2.8 eV above the Fermi surface (see Figs. 2(a) and 2(b)), respectively. Although there are six crossing points contributing to peak $`c`$, we can safely exclude $`c_1`$, $`c_4`$ and $`c_5`$ since they are from Mg sites. The transition matrix contour in Fig. 3(f) shows that states with large elements are near the K point, while at $`k_z=2\pi /c`$, the matrix elements are only half that of the states at $`k_z=0`$ (see Fig. 3(h)). Therefore, peak $`c`$ predominantly comes from states at $`c_2`$ and $`c_3`$ and determines their energy positions. The momenta for these states are (0.38,0.25,0) and (0.3,0.3,0), respectively. They form a hot spot which leads to peak $`c`$. For peak $`d`$, the transition matrix contour plot (see Fig. 3(j)) shows that the dominant contribution comes from states along the $`MK`$ and $`\mathrm{\Gamma }K`$ lines. States at $`d_4`$ and $`d_5`$ (see Fig. 2(c)) do not contribute because those states originate from Mg sites. The main contribution is from bands at $`d_2`$ and $`d_3`$ which are highly oriented along the $`c`$ axis (see Fig. 4(a)). They form another hot spot which ultimately leads to peak $`d`$. By carefully analyzing the data, we find that point $`d_3`$ is at (0.28, 0.28, 0) in the reciprocal space while point $`d_2`$ is at (0.46, 0.09,0), very close to the $`M`$ point. The position of peak $`d`$ of 2.8 eV is a good measure of the energy position for the $`M_2`$ point.

Summarizing all the data, we tabulate in the last column of Table I the measured values of unoccupied band states at selected points of both high and low symmetry in k-space. These measured values of particular points in k-space provide values that may be compared directly to calculated values.

## III Angle resolved resonant inelastic scattering

We now turn our attention to the soft x-ray (SX) emission spectra produced when electrons from occupied valence states refill the excited core state. Well above the excitation threshold, the excitation and emission processes are always decoupled so that the normal SX fluorescence (SXF) spectra represent the boron p-LPDOS of the filled valence band. Near threshold, however, the absorption and emission processes are often strongly coupled and must be described in terms of a resonant inelastic x-ray scattering (RIXS) process. An important defining feature of RIXS spectra is that the energy difference between incident and scattered electrons is equal to the energy of the electronic excitations so that RIXS features move in energy with the excitation energy, while normal SXF features remain fixed in energy. For near threshold excitation, normal SXF and RIXS are often superimposed. In the present data, resonant features in the SXF spectra are observed near threshold for excitation to the $`\sigma `$ states that contribute to peak $`a`$ in Fig. 2. For energies more than 1 eV above the absorption threshold, the spectra do not change with further increases in energy and are representative of SXF spectra.

The emission spectra are presented in Fig. 5 for excitation energies within 1 eV of the boron K edge. Note that the Fermi level is at about 187.28 eV. Spectra are shown for incident angles of 15 and 60. Figure 5(a) shows the results at 15 where we have seen that excitation is mainly into the $`\sigma `$ states. When we excite at 187.25 eV, only an elastic peak A can be seen. Increasing the excitation energy to the threshold of 187.50 eV, a shoulder appears on the low energy edge of A and a broad peak B appears around 185.05 eV. Its energy position stays the same even with higher excitation energies of 188.00 and 188.25 eV, which identifies it as a normal fluorescence peak, where the excitation and de-excitation processes are decoupled.

From Fig. 5(a), we notice that at the excitation energy of 187.50 eV, the elastic peak A becomes asymmetric and broader. The shape of its left shoulder indicates a possible peak hidden there. This is indeed the case. When we further increase the excitation energy to 187.75 eV, peak C is revealed at 187.30 eV. Two significant features of this peak may be noted. The strong resonant enhancement of the peak remains visible so long as absorption is into the $`\sigma `$-band and ends when the excitation energy exceeds the $`A_1`$ point of this band (see Fig. 2). The resonance region extends only to about 1 eV below the Fermi edge and thus does not include the lower energy $`\sigma `$ states. With excitation at an incident angle of 60 shown in Fig 5(b), the resonant enhancement is greatly reduced, but is still present. For excitation at 45 (not shown), no enhancement at all is observed in the SXF spectra. Comparing Figs. 5(a) with 5(b), we find that they are very similar, and within our experimental resolution of 0.2 eV the peak positions are identical (see Table II). The only significant difference is the reduction in the magnitude of the resonant enhancement near the Fermi level when the angle is increased from 15 to greater angles.

It is difficult to account for the resonant enhancement in terms of an ordinary RIXS process in a delocalized system, because k-conservation is expected for the two photon scattering process. K-conservation follows from the Kramers-Heisenberg formula that describes the RIXS process

$`S(\omega ,\omega ^{}){\displaystyle \underset{f}{}}\left|{\displaystyle \underset{m}{}}{\displaystyle \frac{f|pA|mm|pA|gs}{\omega +E_{gs}E_mi\mathrm{\Gamma }}}\right|^2`$ (2)
$`\times \delta (E_{gs}+\omega E_f\omega ^{}),`$ (3)
where $`|gs`$, $`|m`$, and $`|f`$ are initial, intermediate, and final states, and $`E_{gs}`$, $`E_m`$, and $`E_f`$ are their energies, respectively; $`\omega `$ and $`\omega ^{}`$ are the incident and emitted photon energies; $`\mathrm{\Gamma }`$ is the spectral broadening due to the core lifetime in the intermediate state. $`pA`$ is the transition operator. If $`|\psi _{nk_1}`$ is the intermediate state $`|m`$ with momentum $`k_1`$ and $`|\psi _{nk_2}`$ is the final state $`|f`$ with momentum $`k_2`$, besides the energy conservation, the total momentum should be conserved, i.e., $`q+k_1=q^{}+k_2`$, where $`q`$ and $`q^{}`$ are momenta for the incoming and outgoing photons, respectively. If the photon momenta $`q`$ and $`q^{}`$ were negligible as is the case in visible spectroscopy, we would have $`k_1k_2`$ or zero momentum transfer.

Previous calculations show that the empty states from the $`\sigma `$ band lie in a small tubular region in k-space surrounding the $`\mathrm{\Gamma }`$-A axis, while the filled states from this band are located outside of this tube. This behavior can also be seen for the $`\mathrm{\Gamma }`$-K, $`\mathrm{\Gamma }`$-M and A-L axes in Fig. 2(c) and are similar for all other directions normal to the $`\mathrm{\Gamma }`$-A axis. Thus the resonant enhancement requires a mechanism that provides momentum normal to this axis and couples the empty states inside the tube to the filled states outside the tube.

First, we will estimate the magnitude of the energy loss and momentum transfer for the enhanced emission. When excited at 187.75 eV, the resonant inelastic peak C in Fig. 5(a) has the energy loss that is centered at about 0.5 eV and covers a range of about 1 eV. To excite this range of energies requires a momentum transfer in the range of 0.1 on the scale of 2$`\pi /a`$ which sets the scale of the BZ. All subsequent momentum values are quoted on this scale.

We have considered two possible processes that might provide the required momentum. They are phonon assisted transitions and momentum transfer from the RIXS scattering process. A previous calculation of the phonon spectrum shows that the in-plane phonon mode $`E_{2g}`$ has a very strong electron-phonon coupling (EPC) along the $`\mathrm{\Gamma }`$-A, $`\mathrm{\Gamma }`$-M, and A-L directions. Such a strong but selective coupling might provide way to transfer momentum from the phonon subsystem to the electronic subsystem. Since there is no valence state available along the $`\mathrm{\Gamma }`$-A direction, its strong coupling is irrelevant to the anomalous enhancement. The most important coupling is along the $`\mathrm{\Gamma }`$-M and A-L directions. To be more specific, the in-plane $`E_{2g}`$ phonon mode with the strongest EPC is the most important. Along the $`\mathrm{\Gamma }`$-M direction, phonon can transfer momentum $`𝐪`$ to maximum values of (0.15,0,0), while along the A-L direction, transfers occur to maximum values of $`𝐪=(0.2,0,0.5)`$. These momentum transfers are of the correct order of magnitude to efficiently couple the excitation and de-excitation processes.

Since momentum is transferred in the SX scattering process, we also considered the possibility that this accounts for the observed enhancement. As indicated in Fig. 6(a), the scattering of X-ray photons through 90 requires a transfer of momentum in the interaction with the surface along a line 45 from the incident direction. For 15 angle of incidence on the sample, the momentum transfer normal to the $`\mathrm{\Gamma }`$-A line is calculated to be about 0.03 (2$`\pi /a`$), while for a 45 angle of incidence, there is no momentum transfer normal to this line. The mechanism is illustrated schematically in Fig. 6(b).

The variation of the magnitude of the resonant enhancement as the incident angle is varied allows us to choose between these two mechanisms. A phonon-assisted process should not depend on angle so that the enhancement in the spectra should only be reduced moderately by the change in the projection of the polarization on the $`\sigma `$ orbitals in the $`ab`$ plane. If the momentum is provided by the RIXS scattering process, the enhancement should be absent at 45 and greatly reduced at 60. The measured enhancement is indeed found to be unobservable at 45 and greatly reduced at 60. We conclude that the enhancement is enabled by the momentum provided by the RIXS process, allowing non-vertical transitions within the BZ.

We note finally that two separate angular dependent effects are present in the RIXS spectra. First the projection of the polarization vector of the incident x-rays on the orbitals determines the intensity of the absorption into the derived intermediate states. This factor falls off as a function of $`\mathrm{cos}\theta `$ with increasing incident angle. And second, the resonant enhancement near threshold depends on the momentum transfer perpendicular to the $`\mathrm{\Gamma }A`$ axis provided by the RIXS process, which varies as $`\mathrm{cos}(\theta 45^{})`$ with a 90 scattering angle. A new experimental endstation will soon be available that will permit the scattering angle in RIXS measurements to be varied over a wide range, which will greatly facilitate the study of momentum transfer effects.

We acknowledge many helpful discussions with Eric L. Shirley. This research is supported by NSF Grant No. DMR-9801804. Measurements were carried out at the Advanced Light Source at LBNL supported by DOE contract DE-A003-76SF00098. This work is also supported in part by the Ministry of Science and Technology of Korea through the Creative Research Initiative Program.

Mailing address.

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# 1 Part of the Keck HIRES spectrum of HD 112914 (heavy dots) is compared with synthetic spectra computed using the Spectrum package and three different Kurucz models for main sequence stars of spectral type G8, K2 and K4 V.

HD 112914 : A nearby one solar mass binary system

Henri M.J. Boffin1 and Dimitri Pourbaix2

1 Royal Observatory of Belgium, Avenue circulaire 3, 1180 Brussels

2 Research Associate FNRS, Institut d’Astronomie et d’Astrophysique, Université Libre de Bruxelles, C.P. 226, Bd de la Plaine, 1050 Brussels

In paper 167 of his serie published in The Observatory, Griffin1 presented the spectroscopic orbit of HD 112914, a late main sequence star. He also noticed that this star, also known as HIP 63406, was one of the few for which the DMSA/O Annex of the Hipparcos Catalogue2 derived an orbit prior to any spectroscopic one. Albeit in agreement with each others, the astrometric orbit was however determined with rather large uncertainties. Here, we have reanalysed the Hipparcos Intermediate Astrometric Data (IAD) using Griffin’spectroscopic orbit to obtain a much more precise astrometric orbit. Several parameters of the HD 112914 system are now well constrained.

We have fitted the Hipparcos IAD with two distinct sets of orbital parameters and assessed the reliability of the orbit from the agreement between the two solutions3. Let us briefly summarize the two approaches, based respectively on the Campbell method and on the Thiele-Innes constants, keeping in mind that in both cases, the eccentricity, orbital period and periastron time are assumed from the spectroscopic orbit. On the one hand, the four remaining parameters, i.e. the semi-major axis of the photocentric orbit ($`a_0`$), the inclination ($`i`$), the latitude of the ascending node ($`\mathrm{\Omega }`$) and the argument of the periastron ($`\omega `$) are fitted through their Thiele-Innes constant combination. On the other hand, two more parameters are assumed from the spectroscopic orbit, namely the amplitude of the radial velocity curve and $`\omega `$. Here, only two parameters of the photocentric orbit ($`i`$ and $`\mathrm{\Omega }`$) are thus derived. Although that double-fit approach was designed in the context of the astrometric orbits of the extrasolar planets, it can be applied to spectroscopic binaries, especially single-lined4. In the case of HD 112914, the fit of the IAD is significantly improved with an orbital model and the fitted orbital parameters (Thiele-Innes’ constants) are significantly non zero. The consistency of the Thiele-Innes solution and the Campbell/spectroscopic one is verified at the 99.85 % level, indicating an extraordinarily good agreement between the spectroscopic and the astrometric solution.

The astrometric parameters we derive for HD 112914 taking into account the spectroscopic orbit are given in Table 1. Our parallax is slightly smaller than the original Hipparcos one but both agree within the error bars. The inclination we obtain is also very similar although with a slightly improved accuracy. The motion of the photocentre - $`a_o`$ \- however has been reduced and is now twice as precisely determined as before.

We can now make use of all our informations on HD 112914 to try to constrain the components of the systems. It is of interest to note that from the spectroscopic orbit, the mass function is known with an accuracy of 4 %. This combined with the error on the inclination coming from the astrometric orbit, leads to a formal error for the ratio $`m_2^3/(m_1+m_2)^2`$ of 6 %. For a given primary mass, $`m_1`$, the companion mass, $`m_2`$, is thus known with very great accuracy.

Presented in the Simbad database as a G9V high proper-motion star, the colour of HD 112914 seems to contradict the first assertion. Its B-V index of 0.94 is indeed closer to a K2-K3 V than a G9 V. Moreover, using the Hipparcos parallax and noting that at the position of HD 112914, there is little interstellar extinction, the +6m.62 of its absolute visual magnitude is also more adequate for a K3 V than for a G9 V star. The Yoss-Griffin5 survey gave the DDO-based type of K3 V and the absolute magnitude of +6m.5.

We were able to secure a Keck HIRES echelle spectrum of HD 112914 which covers the wavelength range from 3890 to 6190 Å. We have used the Spectrum package6 to compare the reduced spectrum with synthetic spectra using Kurucz models of main sequence stars with effective temperature in the range 4500-5500 K. Our analysis clearly shows that HD 112914 is a K2 or K3 V star with an effective temperature of 5000$`\pm 100`$ K. A small part of the spectrum is compared in figure 1 with the synthetic spectrum of main sequence stars, with spectral types G8, K2 and K4 V.

As the DDO photometry and our high-resolution spectrum reveal an apparently solar metallicity star, we can deduce the mass of the primary using the analytical evolutionary tracks of Hurley et al.7. We find a value of 0.75 M if the star has an age of 15 Gyr to a limiting 0.81 M if the star just formed. With the above quoted value for $`m_1`$, we derive $`m_2=0.23\pm 0.01`$ M, i.e. a mass ratio of $`0.29\pm 0.01`$. The total mass of the system is thus, rather amazingly, $`1.00\pm 0.03`$ M. With such a low mass, the secondary does not contribute any light to the system and the motion of the photocentre represents the orbital motion of the primary. This is indeed verified as the $`a_1`$ value obtained from the spectroscopic orbit (52.5 Gm) is totally compatible with the $`a_o`$ value we obtain (0.35 A.U.).

Using the Delfosse et al.8 mass-luminosity relation for low-mass stars, we can compute that the secondary has an absolute visual magnitude of 12.68 and hence the magnitude difference between the two objects is almost exactly 6 magnitudes.

HD 112914 is thus a K2-3 V star, 25 pc away from the Sun, of mass close to 0.78 M. Its 0.23 M companion orbits with a semi-major axis of 1.54 A.U. This results is a nice example of the wealth of information still available in the Hipparcos Catalogue when its data will be reanalysed more thoroughly along new spectroscopic orbits. It is also a nice premice of the way other astrometric missions, and especially GAIA, will revolutionise our knowledge of binary stars.

This research was supported in part by ESA/PRODEX 14847/00/NL/SFe(IC) and C15152/01/NL/SFe(IC). It is a pleasure to thank Paul Butler, Geoff Marcy and Jason Wright for kindly taking a spectrum of HD 112914 with the Keck. We also thank Richard O. Gray for making his Spectrum package available.

References

(1) R.F. Griffin, The Observatory, 122, 329, 2002 (Paper 167).

(2) ESA, 1997, The Hipparcos and Tycho Catalogues, ESA SP-120

(3) D. Pourbaix & F. Arenou, A&A, 372, 935, 2001.

(4) D. Pourbaix & H.M.J. Boffin, A&A, 398, 1163, 2003.

(5) K.M. Yoss & R.F. Griffin, JA&A, 18, 161, 1997.

(6) R.O. Gray, 2001, http://www.phys.appstate.edu/spectrum/spectrum.html

(7) J.R. Hurley, O.R. Pols, C.A. Tout, MNRAS, 315, 543, 2000.

(8) X. Delfosse, T. Forveille, D. S gransan, J.-L. Beuzit, S. Udry, C. Perrier & M. Mayor, A&A, 364, 217, 2000.


text:
# Physics Reach of the Beta Beam

## 1 Introduction

The Beta Beam concept has already been presented in , more details on the acceleration scheme can be found in . The possibility to produce a pure $`\overline{\nu }_e`$ or $`\nu _e`$ beam from $`{}_{}{}^{6}\mathrm{He}`$ or $`{}_{}{}^{18}\mathrm{Ne}`$ ion beams opens a unique opportunity in the long term search for leptonic CP violation.

This paper is focussed to a well defined scenario, namely a Beta Beam produced ad CERN and fired at a gigantic water Čerenkov detector, à la UNO (440 kton fiducial volume) , located under the Frejus at a baseline of 130 km.

The intrinsic capability to detect $`\theta _{13}`$ and the CP phase $`\delta `$ with a pure Beta Beam will be studied together with the possibility to detect T, CP and CPT violating effects combining Beta Beam with the CERN SPL SuperBeam  fired to the same detector.

## 2 Signal and backgrounds

The signal in a Beta Beam looking for $`\nu _e\nu _\mu `$oscillations would be the appearance of $`\nu _\mu `$ charged-current events, mainly via quasi-elastic interactions. These events are selected by requiring a single-ring event, the track identified as a muon using the standard Super-Kamiokande identification algorithms, and the detection of the muon decay into an electron. The backgrounds and signal efficiency have been studied in a full simulation, using the NUANCE code , reconstructing events in a Super-Kamiokande-like detector.

The Beta Beam is intrinsically free from contamination by any different flavour of neutrino. However, background can be generated by inefficiencies in particle identification, such as single-pion production in neutral-current (NC) $`\nu _e`$ ($`\overline{\nu }_e`$) interactions, electrons (positrons) mis-identified as muons, or by external sources such as atmospheric neutrino interactions.

Electrons (positrons) produced by $`\nu _e`$ ($`\overline{\nu }_e`$) can be mis-identified as muons, therefore giving a fake signal. Standard algorithms for particle identification in water Čerenkov detectors are quite effective to suppress such backgrounds. Furthermore, the signal of the decay electron in muon tracks can be used to reinforce the muon identification.

Atmospheric neutrino interactions are estimated to be $``$ 50/kton/yr in the energy range of interest for the experiment, a number of interactions that far exceeds the oscillation signal. The atmospheric neutrino background has to be reduced mainly by timing of the parent ion bunches. For a decay ring of 6.9 km and a bunch length of 10 ns, which seems feasible , a rejection factor of $`210^4`$ can be achieved. The directionality of the (anti)neutrinos can be used to suppress further the atmospheric neutrino background by a factor $`4`$. With these rejection factors, the atmospheric neutrino background can be reduced to the order of 1 event/440 kton/yr. Moreover, out-of-spill neutrino interactions can be used to normalize this background to the 1% accuracy level.

## 3 Beam optimization

The Lorentz boost factor $`\gamma `$ of the ion accelerator can be tuned to optimize the sensitivity of the experiment. Optimization is performed assuming $`\delta m_{23}^2=2.510^3`$ eV2, a baseline of 130 km and a 6He beam. In principle, baselines in the range 100-250 km are possible considering that at present SPS can accelerate $`{}_{}{}^{6}\mathrm{He}`$ ions up to $`\gamma =150`$.

The number of quasi-elastic events in the far detector scales roughly as $`\gamma ^3`$ ( this factor comes from the beam focusing, which is $`\gamma ^2`$, and the cross section, which is $`\gamma `$) and so the number of quasi-elastic events at a given L/E is proportional to $`\gamma `$.

On the other hand the number of background events from NC pion production increases very rapidly with $`\gamma `$, as shown in Fig. 1(left). The threshold for this process is about 400 MeV and for $`\gamma <55`$ no pions are created above the Čerenkov threshold.

A third factor is the signal efficiency as function of energy, Fig. 1(middle), which severely disfavours neutrino energies below 300 MeV. The signal efficiency decreases slightly above 0.7 MeV where the fraction of quasi-elastic, single ring events decreases.

Finally the true signal of the experiment, $`\nu _\mu `$ produced by the CP-odd term in $`p(\nu _e\nu _\mu )`$, should be matched by the neutrino energy spectrum. It is evident from Fig. 1(right) that this is no longer true when $`\gamma 100`$.

Based on these considerations, a $`\gamma `$ value of 75 seems to approach the optimal value for CP sensitivity. For $`\gamma =75`$ we will assume a flux of $`2.910^{18}`$ $`{}_{}{}^{6}\mathrm{He}`$ decays/year and $`3.610^{17}`$ $`{}_{}{}^{18}\mathrm{Ne}`$ decays/year, as discussed in . Table 1 reports signal and background rates for a 4400 kt-y exposure to 6He and 18Ne beams.

## 4 Systematic errors

The cross-section estimates for signal and background production at energies below 1 GeV are quite uncertain, the systematic errors being of the order of 20 and 30% respectively. On the other hand, a Beta Beam is ideal for measuring these cross sections, provided that a close detector of 1 kton at least is placed at the distance of about 1 km from the decay tunnel.

The energy and the flux of the neutrino beam is completely defined by the acceleration complex and the near/far residual error is extremely reduced, because in a Beta Beam the divergence of the beam is completely defined by the decay properties of the parent ions. The $`\gamma `$ factor of the accelerated ions can be varied, in particular a scan can be initiated below the background production threshold, allowing a precise measurement of the cross sections for resonant processes. It is estimated that a residual systematic error of 2% will be the final precision with which both the signal and the backgrounds can be evaluated.

$`\theta _{13}`$ and $`\delta `$ sensitivities are computed taking into account a 10% error on the solar $`\delta m^2`$ and $`\mathrm{sin}^22\theta `$, as expected from the Kamland experiment after 3 years of data taking  and a 2% error on the atmospheric $`\delta m^2`$ and $`\mathrm{sin}^22\theta `$, as expected from the JHF neutrino experiment . Only the diagonal contributions of these errors are considered in the following.

Correlations between $`\theta _{13}`$ and $`\delta `$ are fully accounted for, and indeed they are negligible in this configuration, while the sign of $`\delta m_{13}^2`$ and the $`\theta _{23}/(\pi /2\theta _{23})`$ ambiguities are not considered.

## 5 Sensitivity to CP violation

A search for leptonic CP violation can be performed running the Beta Beam with 18Ne and 6He, and fitting the number of muon-like events to the $`p(\nu _e\nu _\mu )`$probability. The fit can provide simultaneous determinations of $`\theta _{13}`$ and the CP phase $`\delta `$. Given the relative interaction rates for quasi-elastic events, a sharing of 3 years of 6He and 7 years of 18Ne has been considered.

The results of this analysis are summarized in Table 1, for an arbitrary choice of the mixing matrix parameters.

Since the sensitivity to CP violation is heavily dependent on the true value of $`\delta m_{12}^2`$and $`\theta _{13}`$ , we prefer to express the CP sensitivity for a fixed value of $`\delta `$ in the $`\delta m_{12}^2`$, $`\theta _{13}`$ parameter space. The CP sensitivity to separate $`\delta =90^{}`$ from $`\delta =0^{}`$ at the 99%CL as a function of $`\delta m_{12}^2`$and $`\theta _{13}`$ , following the convention of , is plotted in Fig. 2.

The $`{}_{}{}^{6}\mathrm{He}`$ Beta Beam sensitivity to $`\theta _{13}`$ , computed for $`\delta =0`$ and solar SMA solution, is $`\theta _{13}1.2^{}(90\%\mathrm{CL})`$ in a 2200 kton/years exposure.

## 6 Synergy between the SPL-SuperBeam and the Beta Beam

The Beta Beam needs the SPL as injector, but consumes at most $`3\%`$ of the SPL protons. The fact that the average neutrino energies of both the SuperBeam and the Beta Beam are below 0.5 GeV, with the beta beam being tunable, offers the fascinating possibility of exposing the same detector to two neutrino beams at the same time.

The SPL-SuperBeam is a $`\nu _\mu `$ ($`\overline{\nu }_\mu `$) beam, while the Beta Beam is a $`\nu _e`$ ($`\overline{\nu }_e`$) beam and so the combination of the two offers the possibility of CP, T and CPT searches at the same time:

* Searches for CP violation, running the SuperBeam with $`\nu _\mu `$ and $`\overline{\nu }_\mu `$, and the Beta Beam with 6He ($`\overline{\nu }_e`$) and 18Ne ($`\nu _e`$).
* Searches for T violation, combining neutrinos from the SuperBeam ($`\nu _\mu \nu _e`$) and from the Beta Beam using 18Ne ($`\nu _e\nu _\mu `$), or antineutrinos from the SuperBeam ($`\overline{\nu }_\mu \overline{\nu }_e`$) and from the Beta Beam using 6He ($`\overline{\nu }_e\overline{\nu }_\mu `$).
* Searches for CPT violation, comparing $`P(\nu _\mu \nu _e)`$ to $`P(\overline{\nu }_e\overline{\nu }_\mu )`$ and $`P(\overline{\nu }_\mu \overline{\nu }_e)`$ to $`P(\nu _e\nu _\mu )`$.

It is evident that the combination of the two beams would not result merely in an increase in the statistics of the experiment, but would offer clear advantages in the reduction of systematic errors, and would offer the redundancy needed to establish firmly any CP-violating effect within reach of the experiment.

It should also be stressed that the Super+Beta beams offer the only known possibility of measuring CPT violation combining signals from the same detector, a crucial issue for the control of systematic errors.

Fig. 2 summarizes the CP sensitivity of different combinations of Super Beam and Beta Beam compared with the Neutrino Factory sensitivity. The combined sensitivity shown in Fig. 2 is competitive with that of a Neutrino Factory, offering a truly complementary approach to the search of leptonic CP violation. In particular in the parameter space defined by the solar LMA solution and the JHF phase I sensitivity on $`\theta _{13}`$ ($`\theta _{13}2.2^{}`$) the Beta+Super Beam sensitivity is very similar to the Neutrino Factory sensitivity. We consider solar LMA plus a $`\theta _{13}`$ value within the reach of JHF the only possible trigger for a Leptonic CP search.

Since the boundary condition of this study is quite arbitrary, namely a 440 kton detector and Beta Beam fluxes extrapolated from the present knowledge of the production rate $`{}_{}{}^{6}\mathrm{He}`$ and $`{}_{}{}^{18}\mathrm{Ne}`$ ions (cfr. ref. ), it is of interest to study the Super+Beta beam capabilities with a bigger detector or with higher $`{}_{}{}^{18}\mathrm{Ne}`$ fluxes. Statistics and $`\nu _e`$ fluxes are indeed the two major bottlenecks of Beta Beam.

Improvements on CP sensitivity with a 1 Mton detector, à la HyperK  and with a $`{}_{}{}^{18}\mathrm{Ne}`$ flux increased by a factor two, are shown on Fig. 3. Another possible improvement could be the exploitation of the event spectral distribution, not studied here, by using the algorithms studied in ref. .


text:
# Order parameter of A-like phase of 3He in aerogel.

## I

Two superfluid phases of 3He in aerogel are usually referred as A-like and B-like. This reflects both their relation to the phases in the pure (free of impurities) 3He and the existing uncertainty in their identification. The pulse-NMR experiments  indicate strongly that in the B-like phase the order parameter after averaging over small scale fluctuations has the same BW-form as that in the B-phase of a pure 3He. The measured magnetic susceptibility of A-like phase is the same as in the normal phase . This is an evidence that the order parameter in the A-like phase has an equal spin pairing (ESP) form i.e. there are no Cooper pairs with zero spin projection on a direction of magnetic field ($`z`$-axis) Formally it means that the order parameter – matrix $`A_{\mu j}`$ can be represented as

$$A_{\mu j}=\widehat{x}_\mu a_j+\widehat{y}_\mu b_j,$$
$`(1)`$
where $`\widehat{x}_\mu `$ and $`\widehat{y}_\mu `$ are the orts of the corresponding axes in spin space, $`a_j`$ and $`b_j`$ are complex vectors in momentum space. A-phase of pure 3He (axial) is a particular case of (1). Its order parameter has a form:

$$A_{\mu j}=\mathrm{\Delta }\frac{1}{\sqrt{2}}\widehat{d}_\mu (\widehat{m}_j+i\widehat{n}_j),$$
$`(2)`$
i.e. it contains only one spin vector $`\widehat{d}_\mu `$. The ”orbital” vectors $`\widehat{m}_j`$ and $`\widehat{n}_j`$ are real and orthonormal. Volovik has shown , that aerogel destroys the long range ordering described by the order parameter of a form, given by eq. (2). Direction of the vector $`\widehat{𝐥}=\widehat{𝐦}\times \widehat{𝐧}`$ experiences a random walk and an average of $`A_{\mu j}`$ turns to zero. There remains possibility of transition in a superfluid glass state  with the order parameter formed by average of four creation and (or) annihilation operators. It will be shown in what follows that there exist a possibility to preserve long range ordering for a p-wave Cooper paired phase in aerogel with the order parameter of ESP type. Definite form of the order parameter is suggested for the A-like phase of 3He in a near vicinity of $`T_c`$.

## II

In a vicinity of $`T_c`$ interaction of aerogel with the superfluid 3He can be described phenomenologically  by adding to the Ginzburg and Landau functional an energy density of a form:

$$f_\eta =g_\eta \eta _{jl}(𝐫)A_{\mu j}A_{\mu l}^{},$$
$`(3)`$
where $`\eta _{jl}(𝐫)`$ – is a random real symmetric tensor, $`g_\eta `$ – an interaction constant. This term takes into account fluctuations in position and configurations of strands. The functional takes the form:

$$F_{GL}=d^3r\{\alpha (TT_c)A_{\mu j}A_{\mu j}^{}+f_\eta +f_{}+f_4\},$$
$`(4)`$
where $`f_{}`$ and $`f_4`$ are correspondingly the gradient energy and the fourth order terms. The isotropic part of the added tensor $`\eta _0(𝐫)\delta _{jl}`$ can be absorbed in the $`T_c`$, then $`\eta _{jj}=0`$. Aerogel is assumed to be isotropic on the average i.e. $`<\eta _{jl}(𝐫)>=0`$, but locally it introduces deviations from spherical symmetry. Tensor $`\eta _{jl}(𝐫)`$ describes the splitting of $`T_c`$ due to these deviations. In a pure 3He $`T_c`$ is the same for all spherical harmonics with $`l=1`$. In aerogel in volumes with a size $`>\xi _0`$ one can speak of a “local transition temperature” which is different for different projection of angular momentum. The aerogel 3He-interaction $`f_\eta `$ – is of the second order on $`A_{\mu j}`$. If $`<A_{\mu j}>`$0, in a close vicinity of $`T_c`$ this term gives a principal order contribution to the functional (4). In that region the proper choice of combinations of spherical harmonics forming $`A_{\mu j}`$ is determined by the perturbation $`f_\eta `$, as in a degenerate case of perturbation theory. Of particular interest are combinations of spin and angular momentum projections, which are not splitted by the field $`\eta _{jl}(𝐫)`$, i.e. which meet the condition

$$\eta _{jl}A_{\mu j}A_{\mu l}^{}=0.$$
$`(5)`$
In that case $`f_\eta `$ is not a dominating contribution and the other terms, driving the phase transition become essential. If $`A_{\mu j}`$ is an extremum of the functional (4) and simultaneously satisfies eq. (5), then $`\frac{F_{GL}}{g_\eta }=0`$ and a change of the interaction with aerogel does not change the energy of 3He. This is the case for the BW-phase: $`A_{\mu j}=\mathrm{\Delta }e^{i\phi }R_{\mu j}`$, where $`R_{\mu j}`$\- orthogonal matrix. It can be checked by direct substitution in eq. (2):

$$\eta _{jl}R_{\mu j}R_{\mu l}=\eta _{jl}\delta _{jl}=\eta _{jj}=0.$$
$`(6)`$
For the axial, phase going through the same argument one arrives at a finite contribution to the energy functional: $`f_\eta \eta _{jn}l_jl_n`$ which results in the loss of orientational long range order. Let us find out whether condition (5) can be satisfied by an ESP-type order parameter. For that we write explicitly real and imaginary parts of the vectors a and b in the definition (1): a =m+in, b=l+ip, where m,n,l,p – are real vectors, and substitute eq.(1) into eq. (5). The imaginary part of the resulting expression turns to zero automatically since $`\eta _{jl}`$ is symmetric. The real part is zero if the following equation is satisfied:

$$m_jm_l+n_jn_l+l_jl_l+p_jp_l=\delta _{jl}const.$$
$`(7)`$
The constant in the r.h.s. can be set to unity by normalization. Eq. (7) has following solutions: one of the four vectors, for example $`𝐩=0`$, Three remaining vectors m,n,l form an orthonormal set. As a result the order parameter has the form:

$$A_{\mu j}=\mathrm{\Delta }\frac{1}{\sqrt{3}}[\widehat{d}_\mu (\widehat{m}_j+i\widehat{n}_j)+\widehat{e}_\mu \widehat{l}_j].$$
$`(8)`$
One can check directly that matrix (8) satisfies eq. (5). It need not be an extremum of the functional of free energy for pure 3He , nevertheless the order parameter which is found, is a particular case of axiplanar phase  , its order parameter is proportional to

$$(\widehat{𝐝}+i\widehat{𝐞})[\widehat{𝐦}v_x+i(\widehat{𝐧}v_y+\widehat{𝐥}v_z)]+(\widehat{𝐝}i\widehat{𝐞})[\widehat{𝐦}v_x+i(\widehat{𝐧}v_y\widehat{𝐥}v_z)].$$
$`(9)`$
This expression contains three real parameters $`v_x,v_y,v_z`$, bound by a condition: $`v_x^2+v_y^2+v_z^2=1`$. The isotropic ESP-phase (8) is obtained at $`v_x^2=v_y^2=v_z^2=1/3`$, and the axial phase (2) – at $`v_x^2=v_y^2=1/2,v_z=0`$. Both limiting cases belong to a one-parametric family $`v_x=v_yu,v_zw,2u^2+w^2=1`$ with the order parameter proportional to

$$u\widehat{𝐝}(\widehat{𝐦}+i\widehat{𝐧})w\widehat{𝐞}\widehat{𝐥}$$
$`(10)`$
When $`w0`$ this order parameter corresponds to a non unitary phase with a symmetry which is different from that of the axial phase. In particular, the symmetry with respect to combination of a gauge transformation with the rotation of $`\widehat{𝐦}`$ and $`\widehat{𝐧}`$ around $`\widehat{𝐥}`$ is absent.

## III

According to the above argument in aerogel a phase transition characterized by 3 by 3 matrix order parameter $`A_{\mu j}`$ at $`T=T_c`$ can take place either in the BW-phase or in the symmetric ESP-phase (8). In a magnetic field the phase (8) is favored by its greater magnetic susceptibility. When temperature is lowered, the coefficients $`u`$ and $`w`$ can deviate from the value $`u=w=1/\sqrt{3}`$. To estimate a distance from $`T_c`$, for substantial deviations to occure one has to extrapolate fluctuational corrections to the average value of $`A_{\mu j}`$ from a region far from $`T_c`$, where the corrections are small into a region closer to $`T_c`$ where the corrections become of the order of 1. In conventional superconductors  this happens at $`(T_cT)/T_c\left(\frac{\lambda _{corr}^3}{l_{tr}^2\xi _0}\right)^2`$. Here $`\lambda _{corr}`$ is a correlation length for the field $`\eta _{jl}(𝐫)`$, $`l_{tr}`$ –a transport mean free path for Fermi excitations, $`\xi _0`$ – the superfluid coherence length in the liquid 3He. Assuming $`\lambda _{corr}`$500Å, $`l_{tr}`$2000Å, $`\xi _0`$200Å, one arrives at $`(T_cT)/T_c`$1/30. This estimation is not very accurate because poorly known $`\lambda _{corr}`$ enters it in the sixth power. More reliable estimation one can extract from the data on the smearing of the specific heat jump . According to this data $`(T_cT)/T_c`$1/25. At a smaller deviation from $`T_c`$ the order parameter must be close to the symmetric ESP-phase. This region can be even larger if the phase in question is close to a stable minimum of the functional (4) for $`f_\eta `$=0 and for the existing $`f_4`$. The symmetric ESP-phase does not experience the disorienting effect of aerogel. When $`uw`$ the disorienting term is finite $`(w^2u^2)\eta _{jl}l_jl_l`$, but if $`|w^2u^2|`$1 the corresponding correlation length  is much greater then the dipole length. In that case directions of l and m are fixed by d and e. To find a limit of stability of the symmetric ESP-phase one needs a detailed quantitative analysis, which would involve poorly known parameters.

Possible experiments which would make distinction between the axial and axiplanar phases were discussed in a literature and performed in a pure 3He . All of them can, in principle, be applied to helium in aerogel. More direct are measurements of the orbital properties, like anisotropy of the superfluid density. In the phase (8) the superfluid density must be isotropic. Transverse NMR frequency shift for an equilibrium configuration in the axiplanar phase must be positive in a contrast to the observed negative shift in the A-like phase . This contradiction does not exclude an identification of that phase which was proposed here. One knows that in non-equilibrium configurations one can have negative shift. It happens in the A-phase when d deviates from l because of a presence of longitudinal oscillations  or because of an orienting effect of the walls .

The author acknowledges stimulating discussions with V.V.Dmitriev, V.I.Marchenko and T.E.Panov. This work was supported in part by CRDF, through research grant RP1-2089 and by RFBR under project 01-02-16714.