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# Nuclear Aspects of the s- and n-Processes in Massive Stars

## I Introduction

Stars above $`10M_{}`$ are responsible for producing most of the oxygen and heavier elements found in nature. Numerous studies have been devoted to the evolution of such stars and their nucleosynthetic yields, e.g., by Refs.  (in the following referred to as WW95) or . However, our knowledge of both the input data and the physical processes affecting the evolution of these stars has improved dramatically in recent years. Thus, it became worthwhile to improve on and considerably extend the previous investigations of pre- and post-collapse evolution and nucleosynthesis. We present the first calculation to determine, self-consistently, the complete synthesis of all stable nuclides in any model for a massive star.

We employed a nuclear reaction network of unprecedented size in full stellar evolution calculations. The network used by WW95, large in its days, was limited to 200 nuclides and extended only up to germanium. Studies using reaction networks of over 5000 nuclides have been carried out for single zones or regions of stars with simplified networks, especially to obtain the r-process, e.g., , but “kilo-nuclide” studies of nucleosynthesis in complete stellar models (typically of 1000 zones each) have been hitherto lacking. With the continuous improvement in understanding the input physics as well as in computer technology over the last several years it became worthwhile and feasible to re-evaluate the nucleosynthesis in massive stars using most recent physics and numerics.

In the following discussion we focus on the nuclear physics inputs and their relevance to the production of intermediate and heavy nuclei. Due to the increasing Coulomb barrier reactions involving neutrons play an important role, either by directly producing the weak s-process component and in a possible n-process (i.e. an intermediate process between s- and r-processes), or by providing the seed nuclei from which the $`\gamma `$-process produces proton-rich isotopes via photodisintegration processes.

## II The Model

Our calculations were performed using the stellar evolution code KEPLER  with several modifications regarding astrophysical inputs and the numerical treatment. The latter includes introduction of a novel adaptive reaction network for nucleosynthesis considering all relevant nuclides from hydrogen thru polonium at any given time; this amounts to about 2350 nuclides during the explosion. The largest extension of the network is shown in Fig. 1). For details see . It is evident that there are many isotopes far off stability included for which experimental information is scarce. This is even more true in more exotic scenarios such as the r-process which involve isotopes close to the dripline. (In our calculations we do not follow the proposed r-process in the $`\nu `$-wind emanating from the proto-neutron star shortly after the collapse of the Fe core.)

As in previous studies  the explosion was simulated using the piston model. However, the piston procedure was slightly modified. We also included the $`\nu `$-process changing the light element abundances during the explosive phase with the same cross sections as in WW95. We updated the opacity tables (OPAL95)  and considered mass loss due to stellar winds .

## III Theoretical and Experimental Nuclear Input

Here, we only briefly summarize the most important nuclear inputs. For details on the complete rate set, see Ref. .

### III.1 Statistical Model Rates

As can be seen in Fig. 1, a large part of our network is comprised of unstable nuclei for which no experimental information is available. Therefore we have to heavily rely on theoretical predictions. It can be shown  that the majority of those reactions proceeds via the compound nucleus reaction mechanism and can be described in the framework of Hauser-Feshbach theory. As the basis for the creation of our reaction rate set we used statistical model calculations obtained with the NON-SMOKER code. A library of theoretical reaction rates calculated with this code and fitted to an analytical function – ready to be incorporated into stellar model codes – was published recently . It includes about 30000 n-, p-, and $`\alpha `$-induced reaction rates for all possible targets from proton- to neutron-dripline and between Ne and Bi, thus being the most extensive published library of theoretical reaction rates to date. It also offers rate sets for a number of mass models which are suited for different purposes. For the network described here we utilized the rates based on the FRDM set. For other applications, nuclear cross sections for the whole mass range are published separately  and are also available online |http://data.nucastro.org|.

Of special interest are $`\alpha `$ capture reactions on isospin self-conjugated ($`N=Z`$) target nuclei. The cross sections of such reactions are suppressed by isospin effects and require special treatment in theoretical models. This is described separately in Ref. .

### III.2 Weak Rates

An important change of the weak interaction rates for $`A40`$ is brought about by recent work . For the effects of those new rates on the stellar structure results, see Ref. . The theoretical $`\beta ^{}`$ and $`\beta ^+`$ rates of Ref.  were also considered. As a special case, we implemented a temperature-dependent 180mTa decay . Updated neutrino loss rates were also used  but we did not follow the $`\nu `$-process for nuclides with $`Z`$ or $`N`$ larger than 40.

### III.3 Experimental Rates

The above described theoretical rates formed the backbone of the huge set of reaction rates that was required to follow nucleosynthesis in our extended reaction network. Whereever possible, the theoretical rates were substituted by or supplemented with experimentally determined reaction and decay rates.

The experimental $`\beta ^{}`$, $`\beta ^+`$, and $`\alpha `$ decay rates and branching ratios given in Ref.  were implemented, including decays of the first excited states.

Neutron capture rates were inferred from a compilation of 30 keV Maxwellian Averaged Cross Sections  by renormalizing the NON-SMOKER rates to the given values.

The most important reaction is the reaction 12C($`\alpha `$,$`\gamma `$)16O. Its value at 300 keV has still not be determined satisfactorily in experiments (this is called the single most important problem in experimental nuclear astrophysics) but a variation of this rate impacts the C/O ratio obtained from He burning and thus the stellar structure and the total subsequent evolution and nucleosynthesis of the star. The rate previously used in WW95 was the one of Ref.  multiplied by 1.7. Here, the more recent evaluation of  was used which yielded $`S(300)=146`$ keV barn. The temperature dependence was chosen as suggested by .

As a standard rate for 22Ne($`\alpha `$,n)25Mg we used the rate of Ref.  which is close to the lower limit of the NACRE rate. This is also the rate used for the results shown in Fig. 2. The uncertainties in this rate are discussed below in Sec. IV.2.

## IV Selected Important Nuclear Reactions

The results from our 15 $`M_{}`$ model are shown in Fig. 2. The obtained abundances are not only sensitive to details in the stellar physics (see e.g. ) but also to nuclear physics. Nuclei beyond the Fe peak can in general only be produced, directly or indirectly, via neutron capture reactions which underlines the fact that it is important to have a sound knowledge of the nuclear processes induced by neutrons with energies of a few tens of keV.

In this section two important reactions involving neutrons are discussed in more detail. Both give rise to considerable uncertainties in the final isotopic yields obtained in our model. They are not the only reactions of special interest but due to the limited space we want to use these to illustrate the difficulties one has to deal with when implementing nuclear reaction rates in nucleosynthesis calculations. The first reaction – 62Ni(n,$`\gamma `$)63Ni – is important to model a specific detail in the abundance distribution whereas the second reaction – 22Ne($`\alpha `$,n)25Mg – is the main neutron source and therefore impacts the synthesis of all intermediate and heavy nuclides.

### IV.1 The Reaction 62Ni(n,$`\gamma `$)63Ni

Examination of the production factors of the Ni isotopes in Fig. 2 clearly shows a pronounced overproduction of 62Ni in our calculation. This especially catches the eye because all other nuclides are produced in amounts nicely agreeing with the band defined via 16O. A closer look at the problem reveals a peculiar situation for the reaction 62Ni(n,$`\gamma `$)63Ni which destroys 62Ni. For the results shown here, the reaction rate was taken from Ref. . Interestingly, by comparison with the previous version  of that reference it is found that the rate has changed by about a factor of three between these two compilations. The old value is higher by about a factor of three which leads to increased destruction, sufficient to bring the 62Ni production down to a value comparable to the other nuclides in that region in our calculation of the 15 $`M_{}`$ star.

Searching for the reason for the change in the 62Ni(n,$`\gamma `$)63Ni rate (cross section), it turns out that the new value is not based on a more recent experiment but rather on a different extrapolation of the cross section measured only at thermal neutron energies. The astrophysically relevant neutron energies are in the range $`20E_\mathrm{n}40`$ keV and the Maxwellian Averaged Cross Section at 30 keV is tabulated in Refs. . Since there is only a measurement of 62Ni(nth,$`\gamma `$)63Ni using thermal neutrons nth, an extrapolation to 30 keV is needed. The older value uses a standard 1/$`v`$ extrapolation, typical for direct capture of an s-wave neutron. However, it was realized  that the 14.5 barn thermal neutron capture cross section of 62Ni is unusually high as compared to its neighboring isotopes, those showing thermal cross sections which are lower by factors of $`46`$. This lead to the idea that the thermal 62Ni capture cross section is enhanced due to a subthreshold resonance in addition to the direct capture contribution . More specific, the excess value was attributed to the high energy tail of a bound s-wave resonance at $`0.077`$ keV. Since the resonance contribution decays faster than 1/$`v`$ to higher energies, at 30 keV only the contribution of the direct term survives which is then lower by a factor of 3 than the term assumed in the older rate extrapolation. Unfortunately, neither the actual strength of the subthreshold resonance nor the neutron capture cross section at 30 keV have been determined directly by an experiment.

It would be audacious to infer from the discrepancies in our calculations that the actual rate of 62Ni(n,$`\gamma `$)63Ni is lower by about a factor of 3 than the new value given in Ref.  and that the previously quoted value would be preferrable. However, in the light of the experimental situation it is justified to direct the attention of the experimentalists to that problem and to point out the importance of neutron capture measurements in the astrophysically relevant energy range instead of at thermal energies.

### IV.2 The Reaction 22Ne($`\alpha `$,n)25Mg

This reaction is the main neutron source in the type II supernova model. It provides the neutrons to build up intermediate and heavy s-process nuclei in the secondary s-process component originating from type II SN. These nuclei are the seed nuclei for the $`\gamma `$-process which produces proton-rich, stable nuclei (p-nuclei) by photodisintegration (see e.g. ). The produced p-nuclei can be nicely seen as the enhanced proton-rich isotopes sticking out from the floor of weak s-process abundances for $`A>90`$ in Fig. 2. Thus, a change in this rate impacts a large number of nuclei, basically all of the nuclides beyond Fe.

It has also been speculated that a largely enhanced 22Ne($`\alpha `$,n)25Mg rate could provide enough neutrons to make an r-process (e.g. Refs. ). Despite of the exponential dependence of the rate on stellar temperature, this would require extreme temperature conditions, not found in our models. At most, we find slightly increased temperatures during supernova shock front passage through the He shell, leading to a modest increase in the neutron flux over the standard s-process flux. We call this an n-process which leads to a slight redistribution of abundances but produces no r-process features and no significant total yields.

When trying to implement a proper rate for 22Ne($`\alpha `$,n)25Mg one finds that the experimental errors are still considerably large. For example, comparing the results when using the recommended value for that reaction from the NACRE compilation  and the upper limit quoted in the same compilation, we find that the production factors are higher by factors of $`1030`$ for *all* nuclides beyond Ga (Figs. 3, 4). Recently, it was claimed that such a high value could cure the underproduction of the p-process isotopes in the Mo-Ru region which has been found in all stellar models . Indeed, also those p-nuclei are produced more strongly, however, in a consistent calculation like ours one clearly sees that such an enhancement is ruled out by the fact that other nuclides are equally enhanced. This not only limits the possible maximum value of the 22Ne($`\alpha `$,n)25Mg rate but also shows that another solution has to be found for the production of the light p-nuclides in amounts comparable to the more heavy p-nuclides.

Again, this shows the importance of measuring the cross sections in the relevant energy range which is difficult in the case of 22Ne($`\alpha `$,n)25Mg. Because of its importance in heavy element nucleosynthesis it is sometimes called the second-most important reaction in nuclear astrophysics, after the well-known reaction 12C($`\alpha `$,$`\gamma `$)16O.

## V Summary

The first calculation to self-consistently determine the complete synthesis of all stable nuclides for massive stars was performed with a reaction network of unprecedented size. Examples for the results for a 15 $`M_{}`$ and a 25 $`M_{}`$ star were shown above.

We find a strong sensitivity of the production of intermediate and heavy nuclei on the 22Ne($`\alpha `$,n)25Mg rate which still remains to be measured to satisfactory accuracy in the relevant energy range.

As another example we pointed out that even neutron capture reactions on stable isotopes, which are supposed to be well known, are still a source of large uncertainties. A number of those reactions have only been measured at thermal neutron energies and were then extrapolated to 30 keV. This is always problematic because the energy dependence of the cross section can well be different from the usually assumed 1/$`v`$ behavior, due to p-wave capture and possible contributions of the tails of resonances, both for resonances at higher excitation energies and subthreshold resonances. It has to be strongly suggested that the (n,$`\gamma `$) databases should be searched for such extrapolated cases and that experimental efforts are undertaken to measure across a wider range of energies. This would greatly improve the reliability of the nuclear input and the credibility of the results of nucleosynthesis calculations.


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# A Novel 2D Folding Technique for Enhancing Fermi Surface Signatures in the Momentum Density: Application to Compton Scattering Data from an Al-3at%Li Disordered Alloy

## I introduction

Recent advances in synchrotron light sources and detector technology have rejuvenated interest in high resolution Compton scattering as a probe of fermiology and electron correlation effects in wide classes of materials. In a Compton scattering experiment one measures a directional Compton profile (CP), $`J(p_z)`$, which is related to the twice integrated ground-state electron momentum density $`\rho (𝒑)`$ by

$$J(p_z)=\rho (𝒑)𝑑p_x𝑑p_y,$$
(1)
where $`p_z`$ is taken along the scattering vector of the X-rays. In the independent particle approximation,

$$\rho (𝒑)=\underset{b,𝒌}{}\left|\psi _{b,𝒌}(𝒓)e^{i𝒑𝒓}𝑑𝒓\right|^2,$$
(2)
where $`\psi _{b,𝒌}(𝒓)`$ is the electron wavefunction in band $`b`$ and state $`𝒌`$. The summation in Eq. (2) extends over all initial states that are excited in the scattering process. The CP thus contains signatures of the Fermi surface (FS) breaks and correlation effects in the underlying three-dimensional (3D) momentum density $`\rho (𝒑)`$.

The determination of FS geometry via the Compton spectroscopy is complicated by the presence of the double integral in Eq. (1). As a result, FS breaks in $`\rho (𝒑)`$ do not in general induce rapid variations in $`J(p_z)`$, but only in the first derivative of the profile. Moreover, breaks in $`\rho (𝒑)`$ caused by FS crossings are scattered throughout momentum space with weights given by the appropriate matrix element. Therefore, if this matrix element happens to be small in a specific case, then the related FS feature in the CP will be intrinsically weak and difficult to measure. The standard approach to tackle these problems is to measure CP’s along many different directions, and invert Eq. (1) to obtain $`\rho (𝒑)`$ by using one of the available reconstruction methods. The matrix element effects in $`\rho (𝒑)`$ can then be removed in principle by constructing the occupation number density in $`𝒑`$ space, $`N(𝒑)`$, via the so-called Lock-Crisp-West (LCW) folding procedure:

$$N(𝒑)\underset{𝑮}{}\rho (𝒑+𝑮)=\underset{𝑮}{}\underset{b,𝒌}{}\delta _{𝒌,𝒑+𝑮},$$
(3)
where the sum over $`𝑮`$ runs over all reciprocal lattice vectors. The right hand side of Eq. (3) represents the occupation number density in the repeated zone scheme.

In practical applications, an accurate reconstruction of $`\rho (𝒑)`$ along the preceding lines requires the demanding task of making CP measurements along a suitable group of directions. However, in many cases the 2D projection of the momentum density, $`\rho (p_x,p_y)=\rho (𝒑)𝑑p_z`$, and the corresponding 2D occupation number density, $`N(p_x,p_y)`$, along a judiciously chosen direction can give most of the important features of the FS. As shown in Sec. II it is then sufficient to measure a set of CP’s with scattering vectors all lying in the plane of projection, yielding a significant reduction of measuring time. The (110) plane in cubic lattices encompasses many of the high symmetry points and lines in the Brillouin zone and, therefore, a cross-section in this plane captures much of the character of the underlying 3D Fermi surface. In this vein, the (110) projection has been exploited in a number of Compton scattering and positron annihilation investigations on bcc crystals where the (110) projection turns out to be reasonably free of complications of overlapping FS images from higher Brillouin zones. In sharp contrast, it has not been possible to use this approach in fcc crystals due to overlap problems which often distort the FS image severely.

With this motivation, we have examined the question of how the aforementioned problems of overlap may be avoided in a projected 2D momentum distribution. Our analysis reveals that the problem can be solved by using a selected subset of reciprocal vectors in the folding procedure of Eq. (3). To our knowledge, such an approach has not been presented previously in the literature. Although we focus in this article explicitly on the specific case of the (110) projection in an fcc crystal, these ideas are generalized straightforwardly to other projections in cubic lattices. The treatment of projections in general lattices will be taken up elsewhere.

We illustrate the applicability of our novel folding procedure by considering Compton spectra from an Al-3%Li disordered alloy (fcc) single crystal specimen. For this purpose, nine high resolution CP’s have been measured along a set of directions in the (110) plane, and corresponding highly accurate theoretical profiles have been computed within the KKR-CPA first-principles framework. Intercomparisons between theory and experiment, and between results based on the use of a selected and a full set of reciprocal lattice vectors in the folding process, clearly show the value of our partial folding approach in enhancing FS signatures in the data.

Some comment on our choice of the Al-3%Li disordered alloy for this study is appropriate. Al, which possesses an almost spherical FS (in the extended zone), is an interesting base metal for exploring the evolution of fermiology with changes in the electrons/atom ratio via alloying on the one hand, and for investigating electron correlation effects on the momentum density in multivalent systems on the other. Metallurgically, Al is quite ”exclusive” in that only a few percent impurities can be dissolved in the solid solution $`\alpha `$ phase. For example, in Al-Li the $`\alpha `$ phase extends at room temperature to only about 3 at% Li concentration. Al-Li alloys, with the possible addition of other elements, are also of great technological interest due to their high strength-to-weight ratio. For these fundamental and practical reasons, the electronic structure and the nature of bonding in Al-Li alloys have drawn considerable interest. Insofar as the Compton technique is concerned, relatively little by the way of high resolution work on disordered alloys is available in the literature despite the fact that, unlike traditional spectroscopies which rely on quantum oscillatory phenomena, Compton scattering is not affected by short electron mean free paths and is thus particularly suited for investigating disordered alloys. For reasons outlined in this paragraph, there is a strong motivation for undertaking a state-of-the-art Compton study of the Al-Li system as a means of gaining insight into the electronic structure of the system and the possible role of fermiology in destabilizing the $`\alpha `$ phase of Al.

This article is organized as follows. Section II briefly delineates some reconstruction aspects needed later. It is shown that it suffices to measure a set of CP’s with scattering vectors all lying in one plane to obtain the 2D projection of the momentum density onto that plane. In Sec. III, the new folding procedure involving selected reciprocal lattice vectors is formulated. Section IV gives pertinent details of the Compton experiments, while Sec. V briefly describes the relevant computational details involved in obtaining theoretical momentum densities and Compton profiles. Section VI presents and discusses the new theoretical and experimental Compton results as well as the applicability of our partial folding procedure to these data. Some concluding remarks are collected in Sec. VII.

## II Reconstruction

The 3D momentum density can be reconstructed by using the Fourier-Bessel method in which a so-called $`B(𝒓)`$ function is defined by

$$B(𝒓)=\rho (𝒑)\mathrm{exp}(i𝒑𝒓)𝑑𝒑.$$
(4)
It follows from Eqs. (1) and (4) that

$$B(0,0,z)=J(p_z)\mathrm{exp}(ip_zz)𝑑p_z.$$
(5)
Thus, from a number of measured CP’s, corresponding $`B(𝒓)`$’s are obtained on radii in $`𝒓`$ space given by the directions of the respective scattering vectors. Next, a fine mesh is set up in $`𝒓`$ space and $`B(𝒓)`$ is obtained at every mesh point by interpolation. This makes it then possible to carry out the inverse Fourier transform

$$\rho (𝒑)=(2\pi )^3B(𝒓)\mathrm{exp}(i𝒑𝒓)𝑑𝒓$$
(6)
to obtain $`\rho (𝒑)`$. We refer the reader to Ref.  for a detailed discussion of our reconstruction scheme.

Here we briefly show how a 2D projection of the momentum density along a given direction can be reconstructed from Compton measurements in which all the scattering vectors lie in the perpendicular plane. Without loss of generality, we take  to be the projection direction. From the inverse Fourier transform Eq. (6) the projection onto the (001) plane is:

$`\rho (p_x,p_y)={\displaystyle \rho (𝒑)𝑑p_z}=(2\pi )^3{\displaystyle 𝑑p_zB(x,y,z)}`$ (7)
$`\times \mathrm{exp}[i(p_xx+p_yy+p_zz)]dxdydz.`$ (8)
The integration with respect to $`p_z`$ produces $`2\pi \delta (z)`$, yielding

$$\rho (p_x,p_y)=(2\pi )^2B(x,y,0)\mathrm{exp}[i(p_xx+p_yy)]𝑑x𝑑y.$$
(9)
But, as seen from Eq. (5) above, $`B(x,y,0)`$ can be obtained by interpolation on a fine mesh in the $`(x,y)`$ plane from measurements in which all scattering vectors lie in that plane.

## III Formulation of Partial Folding Technique

This section delineates briefly how the (110) projection of the LCW-folded momentum density in Eq. (3) can be divided for an fcc crystal into two identical patterns where one pattern is shifted by $`2\pi /a`$ along the  direction with respect to the other.

We consider an fcc lattice with primitive translation vectors:

$$𝒂=\frac{a}{2}(\widehat{𝒙}+\widehat{𝒚});𝒃=\frac{a}{2}(\widehat{𝒚}+\widehat{𝒛});𝒄=\frac{a}{2}(\widehat{𝒛}+\widehat{𝒙})$$
(10)
where $`\widehat{𝒙}`$, $`\widehat{𝒚}`$,$`\widehat{𝒛}`$ are unit vectors along the Cartesian axes. A general lattice vector is

$$𝑹=u𝒂+v𝒃+w𝒄;u,v,w\text{are integers.}$$
(11)
Similarly, the primitive translation vectors of the (bcc) reciprocal lattice are :

$`𝑨`$ $`=`$ $`{\displaystyle \frac{2\pi }{a}}(\widehat{𝒙}+\widehat{𝒚}\widehat{𝒛});𝑩={\displaystyle \frac{2\pi }{a}}(\widehat{𝒙}+\widehat{𝒚}+\widehat{𝒛});`$ (12)
$`𝑪`$ $`=`$ $`{\displaystyle \frac{2\pi }{a}}(\widehat{𝒙}\widehat{𝒚}+\widehat{𝒛}),`$ (13)
and the general reciprocal lattice vector is

$$𝑮=h𝑨+k𝑩+l𝑪;h,k,l\text{are integers.}$$
(14)
Because we are interested specifically in projecting onto the (110) plane, it is convenient to work with new unit vectors $`\widehat{𝒔}`$ and $`\widehat{𝒕}`$ which lie along and perpendicular to :

$$\widehat{𝒔}=\frac{1}{\sqrt{2}}(\widehat{𝒙}+\widehat{𝒚});\widehat{𝒕}=\frac{1}{\sqrt{2}}(\widehat{𝒙}\widehat{𝒚}),$$
(15)
and thus

$$𝑹=R_s\widehat{𝒔}+R_t\widehat{𝒕}+R_z\widehat{𝒛}$$
(16)
with

$`R_s`$ $`=`$ $`{\displaystyle \frac{a}{2\sqrt{2}}}(2u+v+w);R_t={\displaystyle \frac{a}{2\sqrt{2}}}(v+w);`$ (17)
$`R_z`$ $`=`$ $`{\displaystyle \frac{a}{2}}(v+w),`$ (18)
while

$$𝑮=G_s\widehat{𝒔}+G_t\widehat{𝒕}+G_z\widehat{𝒛}$$
(19)
with

$`G_s`$ $`=`$ $`{\displaystyle \frac{2\pi }{a}}\sqrt{2}h;G_t={\displaystyle \frac{2\pi }{a}}\sqrt{2}(k+l);`$ (20)
$`G_z`$ $`=`$ $`{\displaystyle \frac{2\pi }{a}}(h+k+l).`$ (21)
Likewise, we have

$`𝒑=p_s\widehat{𝒔}+p_t\widehat{𝒕}+p_z\widehat{𝒛}\text{and}𝒓=r_s\widehat{𝒔}+r_t\widehat{𝒕}+r_z\widehat{𝒛}.`$ (22)
The momentum density projected onto the (110) plane is

$$\rho (𝒑)𝑑p_s=\rho (p_t,p_z).$$
(23)
Having established the relevant notation, we write the momentum density Eq. (2) as

$$\rho (𝒑)=\rho (p_s,p_t,p_z)=\underset{b,𝒌}{}_{crystal}𝑑𝒓𝑑𝒓^{}\psi _{b,𝒌}(𝒓)\psi _{b,𝒌}^{}(𝒓^{})e^{i𝒑(𝒓\mathbf{}𝒓^{\mathbf{}})}.$$
(24)
Writing the wavefunctions in the Bloch form and converting the integral over $`𝒓`$ in Eq. (2) into a sum of integrals over a single cell one obtains

$`\rho (p_t,p_z)`$ $`=`$ $`{\displaystyle 𝑑p_s\underset{b,𝒌}{}\underset{𝑹,𝑹^{\mathbf{}}}{}𝑑𝒓𝑑𝒓^{\mathbf{}}u_{b,𝒌}(𝒓)u_{b,𝒌}^{}(𝒓^{\mathbf{}})}`$ (26)
$`\times e^{i𝒌(𝑹+𝒓)}e^{i𝒌(𝑹^{\mathbf{}}+𝒓^{\mathbf{}})}e^{i𝒑(𝑹𝑹^{\mathbf{}})}e^{i𝒑(𝒓𝒓^{\mathbf{}})}.`$
The two-dimensional projection of the occupation number density $`N(p_t,p_z)`$ obtained by LCW-folding over all projected reciprocal lattice vectors is

$$N(p_t,p_z)=\underset{G_t,G_z}{}\rho (p_t+G_t,p_z+G_z)$$
(27)
where the sum runs over all sets $`(G_t,G_z)`$.

The formulation so far leading to Eq. (27) has been quite general. The nature of the problem as well as its solution may be delineated with reference to Fig. 1 which shows schematically the projection of the bcc reciprocal lattice onto the (110) plane. The lattice points in the (110) plane going through the origin (for which $`h=0`$ in Eq. (3.8)) lie at the positions of the circles. The two nearest (110) planes ($`h=\pm 1`$) lie at a distance of $`G_s=(2\pi /a)\sqrt{2}`$ in front of and behind this central plane and the corresponding lattice points project into the crosses. The next pair of planes projects to the circles and then the process repeats itself. The entire bcc reciprocal lattice is thus divided into two sublattices related to the circles and the crosses with associated 2D Brillouin zones shown by light and dark lines respectively. It is easily seen now that when the images of the Fermi surface given by the periodic LCW-folded 3D-density are projected along , the contributions from the circled and crossed sublattices will overlap and get entangled. However, since the circled and crossed sublattices are related by a simple shift of $`2\pi /a`$ along the $`z`$ axis, if the contribution of one of these sublattices can be suppressed in the folding procedure, the projection will no longer suffer from the aforementioned complication.

The preceding strategy may be carried out more formally as follows. In the $`(s,t,z)`$ space, Eqs. (20) give the coordinates of various bcc lattice points generated via the integers $`h`$, $`k`$ and $`l`$. Different layers perpendicular to the  direction correspond to different values of $`h`$. It is easily shown then that the circled sublattice in Fig. 1 involves only even values of the index $`h`$ where $`G_t`$ and $`G_z`$ (ignoring prefactors in Eqs. (20)) are either both even or both odd. Similarly, the crossed sublattice is given by odd values of $`h`$ where $`G_t`$ and $`G_z`$ (again, ignoring prefactors) possess opposite parities.

Bearing these considerations in mind, we divide the summation in Eq. (27) into two sums involving even and odd values of $`h`$ and we use Eq. (26). This yields

$`N(p_t,p_z)`$ $`=`$ $`{\displaystyle \underset{G_t,G_z}{\overset{h:even}{}}}\rho (p_t+G_t,p_z+G_z)+{\displaystyle \underset{G_t,G_z}{\overset{h:odd}{}}}\rho (p_t+G_t,p_z+G_z)`$ (28)
$`=`$ $`{\displaystyle \underset{G_t,G_z}{\overset{h:even}{}}}{\displaystyle \underset{b,𝒌}{}}{\displaystyle \underset{𝑹,𝑹^{\mathbf{}}}{}}{\displaystyle 𝑑p_s𝑑𝒓𝑑𝒓^{\mathbf{}}u_{b,𝒌}(𝒓)u_{b,𝒌}^{}(𝒓^{\mathbf{}})e^{i𝒌(𝑹+𝒓)}e^{i𝒌(𝑹^{\mathbf{}}+𝒓^{\mathbf{}})}}`$ (31)
$`\times e^{ip_s(R_sR_s^{}+r_sr_s^{})}e^{i(p_t+G_t)(R_tR_t^{}+r_tr_t^{})}e^{i(p_z+G_z)(R_zR_z^{}+r_zr_z^{})}`$
$`+\text{ a similar expression with }h\text{ odd}.`$
We now make use of the following identities:

$`{\displaystyle 𝑑p_se^{ip_s(R_sR_s^{}+r_sr_s^{})}}`$ $`=`$ $`\delta _{R_s^{}R_s}\delta (r_sr_s^{})`$ (32)
$`{\displaystyle \underset{G_t,G_z}{}}e^{iG_t(r_tr_t^{})iG_z(r_zr_z^{})}`$ $`=`$ $`\delta (r_tr_t^{})\delta (r_zr_z^{})`$ (33)
$`{\displaystyle \underset{R_t}{}}{\displaystyle \underset{R_z}{}}e^{i(k_tp_t)R_t}e^{i(k_zp_z)R_z}`$ $`=`$ $`\delta (k_t,p_t+G_t^a)\delta (k_z,p_z+G_z^a),`$ (34)
where for the sake of simplicity we ignore forefactors, $`\delta (a,b)`$ denotes the Kronecker delta $`\delta _{a,b}`$, and $`(G_t^a,G_z^a)`$ are the components of an arbitrary reciprocal lattice vector $`𝑮^𝒂`$. Furthermore,

$$e^{iG_t(R_tR_t^{})iG_z(R_zR_z^{})}=\{\begin{array}{cc}1\hfill & \text{for even }h\hfill \\ e^{\frac{2\pi }{a}i(R_zR_z^{})}\hfill & \text{for odd }h.\hfill \end{array}$$
(35)
The last identity is easily seen by using Eqs. (17) and (20) and realizing that $`v+w=(2/a)R_z`$. The final result is

$$N^{even}(p_t,p_z)=c\underset{G_t^e,G_z^e}{\overset{h:even}{}}\underset{b,𝒌}{}\delta (k_t,p_t+G_t^e)\delta (k_z,p_z+G_z^e)$$
(36)
and

$`N^{odd}(p_t,p_z)=c{\displaystyle \underset{G_t^o,G_z^o}{\overset{h:odd}{}}}{\displaystyle \underset{b,𝒌}{}}\delta (k_t,p_t+G_t^o)\delta (k_z,p_z+{\displaystyle \frac{2\pi }{a}}+G_z^o),`$ (37)
where the constant $`c`$ collects the irrelevant prefactors and $`G_t^{e(o)}`$ and $`G_z^{e(o)}`$ are the components of $`𝑮`$ with even (odd) $`h`$.

The right hand side of Eq. (36) is just the projected two-dimensional $`𝒌`$ space occupation sampling function in the repeated zone scheme for the set of reciprocal lattice vectors with even $`h`$ in Eq. (14), while the right hand side of Eq. (37) fulfills the same function for the set with odd $`h`$. Thus, the set of Fermi surface images appearing in Eq. (36), reappear in Eq. (37) but shifted by $`2\pi /a`$ along $`\widehat{𝒛}`$. By carrying out the LCW folding over only one of these two sets of reciprocal lattice vectors, the Fermi surfaces corresponding to the other set are removed and thus a picture is obtained which is not complicated by superposition.

Since $`N^{even}`$ and $`N^{odd}`$ are identical (apart from the shift) and their sum yields the occupation function $`N(p_t,p_z)`$, it follows that $`N^{even}`$ and $`N^{odd}`$ each carry half the intensity of the occupation function.

Finally, it is clear that the present procedure can be used straightforwardly in the analysis of positron annihilation 2D-ACAR spectra from an fcc crystal.

## IV Experiment

A single crystal of Al-3at%Li was grown from the melt by the Bridgman-Stockbarger method under a pressurized argon atmosphere to reduce loss of Li. The composition was determined by both Atomic Absorption Spectrometry and Proton Induced Gamma Emission and the final specimen, 10 mm in diameter and 1.5 mm thick, was found to contain 3.0 at% Li. The Compton profiles along nine directions, all lying in the (110) plane (see Fig. 2), were measured with the KEK-AR spectrometer. The incident photon energy was 60 keV which is high enough so that the impulse approximation would be satisfied quite well. The overall momentum resolution in the measurements is estimated to be 0.12 a.u. The total number of accumulated counts under the profiles was about $`1\times 10^8`$. The necessary energy dependent corrections for absorption, detector and analyzer efficiency, and scattering cross-section were applied. The contribution of double scattering was simulated via the Monte Carlo program of Sakai. The integrated intensity of the double scattering events was found to be 10 % of that of the single scattering events. By using Eq. (5), the nine measured profiles yield the values of $`B(z)`$ along nine radial directions all of which lie in the (110) plane in real space. $`B(𝒓)`$ was then interpolated over an area of $`50\times 50`$ a.u.2 on a fine square mesh of $`500\times 500`$ $`𝒓`$ points in the (110) plane. The projection $`\rho (p_t,p_z)`$ of the 3D momentum density was obtained via an inverse 2D-Fourier transformation of the interpolated $`B(𝒓)`$. The $`\rho (p_t,p_z)`$ thus obtained was partially folded following the procedure of Sec. III to obtain the 2D-occupation number density.

## V Computations

The computation of the electronic structure of Al-3at%Li was carried out within the all electron charge self-consistent KKR-CPA framework and is parameter-free. A lattice constant of $`a=7.6534`$ a.u. was assumed. The underlying KKR-CPA methodology is described in Refs. . The relevant Green’s function formulation for treating the momentum density and Compton profile in disordered alloys is given in Refs.  and . Exchange and correlation effects were incorporated within the von Barth-Hedin local density approximation. In order to obtain the Compton profile the momentum density $`\rho (𝒑)`$ was first evaluated over a fine mesh of $`48\times 4851\times 1777`$ $`𝒑`$ points covering momenta up to $`p_{\text{max}}5`$ a.u. Compton profiles with scattering vectors along the same directions as the experimental ones were then computed accurately by evaluating the integral of Eq. (1). The accuracy of the computed profiles is about 1 part in 104. The nine theoretical profiles were convoluted with the experimental resolution and then treated in a manner identical to that of the nine experimental profiles.

## VI Application to Al-3%Li Alloy

We briefly compare first the theoretical and experimental directional profiles by taking the  CP as an example; results along other directions are similar. After subtraction of the core contribution the two profiles of Fig. 3 are area-normalized to yield the same number of electrons over the range $`\pm 4`$ a.u. The theoretical CP is seen to be higher than the experimental one at low momenta with the situation reversing itself at high momenta. The Fermi cut-off in the first derivative of the CP around 1 a.u. is sharper in the theory; this effect is also evident in the second derivative where the corresponding calculated peak is higher and narrower compared to the measurements even though the theoretical CP’s and their derivatives include resolution broadening. Similar discrepancies between theory and experiment have been observed previously in other systems and can be ascribed to the failure of the present LDA-based independent particle model to properly account for correlations in the electron gas. These correlation effects result in the shift of spectral weight from below to above the Fermi momentum ($`p_F`$) and a reduction in the size of the break ($`Z_k`$) in the momentum density at $`p_F`$. Concerning fine structure, features around 0.3 a.u. and 0.6 a.u. in the first derivative of the experimental CP are reproduced reasonably by theory. These features are quite similar to those found in Al in the positron annihilation (1D-angular correlation) experiments as well as in the recent high-resolution Compton scattering measurements. In the case of Al, these have been explained by the fact that the Fermi surface of Al deviates from a sphere (in the extended zone) and bulges on the hexagonal zone face near the W-K-W and W-U-W zone edges; this mechanism is presumably at play in Al-3%Li as well since the addition of 3% Li induces relatively little change in the Fermi surface of Al.

Before discussing the effects of folding, it is helpful to consider Fig. 4 which shows contour maps of the reconstructed experimental and theoretical momentum density in the (110) plane. We emphasize that an integration along  (i.e., $`p_s`$) is implicit here as well as throughout this article. Therefore, what is shown in all cases is the (110) 2D projection of the underlying 3D momentum density distribution. As expected, the data of Fig. 4 display two-fold crystalline symmetry, but it is difficult to ascertain the details of the FS, except perhaps that it is roughly spherical in shape (in the extended zone) with some bulging along the $`110`$ directions.

Insight into the nature of our partial folding scheme is provided by Fig. 5 which considers the case of the free electron model where the Fermi sphere corresponds to 2.94 electrons/atom appropriate to the number of conduction electrons in Al-3%Li. Figure 5(a) has been obtained via the conventional LCW-folding procedure in which all reciprocal lattice vectors are used, whereas Fig. 5(b) includes the contribution of only one of the sublattices as discussed in Sec. III. The imprint of the free electron FS (repeated periodically) is obvious in the 2D-occupation number density of Fig. 5(b), even though this is far from being the case in Fig. 5(a) which shows the appearance of four cross-like features around the L symmetry points due to overlapping Fermi surfaces. Furthermore, complicated structures arise in Fig. 5(a) around the zone center. It is striking how the two overlapping Fermi surfaces in Fig. 5(a) are disentangled in Fig. 5(b). These results show clearly the power of the present partial folding approach for analyzing FS images in terms of the (110)-projection in an fcc crystal.

The application to Al-3%Li is considered in Fig. 6 which compares theoretical and experimental (110)-projected, partially folded, 2D occupation densities. On the whole, the FS contours in Fig. 6 are rather like those in Fig. 5(b), indicating that the FS of the alloy is more or less spherical, despite some deviations. Note that the FS contours in Fig. 6 are not symmetrical with respect to the U-K lines, even though this is strictly true for the free electron case in Fig. 5(b). This is a consequence of the asphericity of the FS; the FS bulges more outside the hexagonal zone face near the W-K-W zone edge (where two hexagonal faces of the first zone intersect) than near the W-U-W zone edge (intersection between a hexagonal and a square face of the first zone). This can also be described as a slight flattening of the FS in the vicinity of U, combined with a small expansion near K. Theory and experiment are in good overall accord in Fig. 6, although the fact that the oblong maximum around the L point in Fig. 6(b) is slightly more rotated compared to Fig. 6(a) suggests that the aforementioned asphericity of the FS is somewhat stronger in the experiment.

Finally, we consider radial cuts through the 2D momentum distribution of Fig. 4; a typical cut (along $`\mathrm{\Gamma }`$-L) is shown in Fig. 7. It is well known that the value of the Fermi momentum $`p_F`$ is not given correctly by the inflection point in the profile of Fig. 7(a), or equivalently, the position of the minimum in the first derivative of Fig. 7(b). The situation may be simulated by considering the free electron case. Here the 2D-distribution corresponding to the profile of Fig. 7(a) is a semi-circle and the first derivative is negative and diverges at $`p_F`$. When the semi-circle is convoluted with the experimental resolution, a tail appears beyond $`p_F`$ and the divergence of the first derivative at $`p_F`$ disappears. The inflection point defining the minimum of the first derivative then moves below $`p_F`$ to an extent which depends on the width of the resolution function. Accordingly, by using a free electron semi-circle of radius 0.919 a.u. and the present experimental resolution of 0.12 a.u., we have determined that the position of the inflection points in cuts such as those of Fig. 7 must be increased by 4.2 % in order to obtain the correct value of $`p_F`$. Applying this correction, theoretical and experimental $`p_F`$ values in the (110) plane can be mapped out from the data of Fig. 4. The results of the analysis are given in Fig. 8, and show an excellent level of accord between theory and experiment. Nevertheless, a careful examination of Fig. 8 reveals a slight contraction of the experimental FS (compared to theory) near U in combination with a slight expansion near K, consistent with our earlier discussion in connection with Fig. 6 above.

## VII Summary and Conclusions

We address the question of how Fermi surface (FS) signatures can be enhanced in the 2D distribution obtained by projecting the 3D momentum density along the  direction in an fcc crystal. The standard LCW folding procedure invoked in this connection involves a summation of the momentum density over all reciprocal lattice vectors to obtain the electron occupation number density in the system. This procedure has been used to produce a reasonably clear FS imprint, even when the (110) projected momentum density is considered, in several studies of bcc crystals, but it has not been successful in fcc crystals. We show, however, that the (110) projection of the LCW-folded momentum density in the fcc lattice can be viewed as a superposition of two equivalent FS images which are shifted by $`2\pi /a`$ along the  axis, and that these two images can be disentangled if one uses a selected subset of reciprocal lattice vectors in the folding process. Our novel folding procedure is particularly well suited for investigating fermiology-related issues via high resolution Compton experiments where a full 3D reconstruction of the data is far more demanding than a 2D-reconstruction using measured directional profiles all of which involve scattering vectors in the (110) plane. The technique will also be valuable in analyzing positron annihilation (2D-ACAR) experiments in fcc lattices.

An extensive application of the aforementioned partial folding procedure to the case of an fcc disordered alloy is presented. To this end, we have measured nine high resolution directional Compton profiles on a single crystal specimen of Al-3at%Li with scattering vectors in the (110) plane. We have also carried out highly accurate computations of corresponding theoretical profiles within the self-consistent, parameter free KKR-CPA framework. Occupation number densities based on theoretical as well as the experimental profiles obtained via partial folding display clear images of the FS. A reasonable level of accord is found between theory and experiment with respect to the overall shape of the directional profiles as well as the fine structure in the first and the second derivatives. The experimental results with regard to the FS are also in accord with KKR-CPA predictions, although there is an indication of a slightly stronger bulging of the measured Fermi surface outside the hexagonal zone face along the W-K-W than along the W-U-W zone edge. Upon adding 3% Li, the FS of Al remains essentially free electron like, some overall shrinking of its size due to the reduced e/a ratio notwithstanding. Large FS sheets in Al thus show no sign of an anomaly which might destabilize the $`\alpha `$ phase. A Fermi surface driven mechanism in this connection will therefore need to focus on small features in the FS of Al (electron pockets in the third conduction band) which can undergo substantial change and may even disappear with decreasing electron concentration or altered electron lattice interaction upon alloying.

###### Acknowledgements.

The Compton profile measurements were performed with the approval of the Photon Factory Advisory Committee, Proposal number 97G288. This work is supported by the Polish Committee for Scientific Research, Grant number 2 P03B 028 14, the US Department of Energy contract W-31-109-ENG-38, and benefited from the allocation of supercomputer time at NERSC and the Northeastern University Advanced Scientific Computation Center (ASCC).


text:
# New Cosmological and Experimental Constraints on the CMSSM

## 1 Introduction

Cosmology provides an important restriction on otherwise allowed supersymmetric mass spectra. This in particular is the case with the relic density of the lightest supersymmetric particle (LSP) which, in the presence of $`R`$-parity, is stable. A natural candidate for the LSP is the lightest neutralino $`\chi `$. Its relic abundance $`\mathrm{\Omega }_\chi h^2`$ has been a subject of a large volume of papers , starting from Refs.  up to the recent comprehensive studies . It is well known that $`\mathrm{\Omega }_\chi h^2`$ can vary over several orders of magnitude but that it is also often consistent with the abundance of non-baryonic cold dark matter (CDM) in the Universe whose determinations have been improving steadily. Recent reviews give more narrow ranges for the components (matter $`\mathrm{\Omega }_\mathrm{M}`$ and baryonic $`\mathrm{\Omega }_\mathrm{b}`$) of the Universe and the Hubble parameter $`h`$ than in the past. For example, for the matter component in Ref.  one finds $`\mathrm{\Omega }_\mathrm{M}=0.33\pm 0.035`$ which is consistent with $`0.4\pm 0.1`$ of Ref.  and $`0.35\pm 0.05`$ of Ref. . The baryonic component is now $`\mathrm{\Omega }_\mathrm{b}h^20.02`$  while the Hubble parameter is $`h=0.72\pm 0.07`$  ($`0.65\pm 0.08`$ ). Based on this, and assuming that the neutralino LSP makes up the dominant component of the CDM in the Universe, we now select the range of the neutralino relic abundance

$$0.1\text{ }<\mathrm{\Omega }_\chi h^2\text{ }<0.2$$
(1)
as conservatively matching the recent observations. Furthermore, we put an upper bound

$$\mathrm{\Omega }_\chi h^2\text{ }<0.3$$
(2)
based solely on the constraints on the age of the Universe. These ranges will also allow a comparison with the favored values of $`\mathrm{\Omega }_\chi h^2`$ in the range $`0.1\text{ }<\mathrm{\Omega }_\chi h^2\text{ }<0.3`$ which have often been used in the recent literature.

The latest determinations of $`\mathrm{\Omega }_{\mathrm{CDM}}`$ from the measurements of the CMBR, based on assuming reasonable ranges for other cosmological parameters (priors), like $`\mathrm{\Omega }_{\mathrm{TOT}}=1`$, etc, give $`\mathrm{\Omega }_{\mathrm{CDM}}h^20.14\pm 0.04`$ , or, assuming more priors, even much smaller errors: $`\mathrm{\Omega }_{\mathrm{CDM}}h^20.13\pm 0.01`$ . We do not feel yet ready to accept these narrow ranges as robust enough for our analysis. In particular, we note that, assuming $`h=0.72\pm 0.08`$, the DASI analysis  finds $`\mathrm{\Omega }_\mathrm{M}=0.40\pm 0.15`$ which implies $`0.1<\mathrm{\Omega }_\mathrm{M}h^2<0.35`$. Likewise, the most recent ROSAT measurement gives $`\mathrm{\Omega }_\mathrm{M}=0.35\pm 0.12`$  which again allows for larger values of $`\mathrm{\Omega }_\mathrm{M}h^2`$. Nevertheless, below we will discuss the impact on our results of assuming, after subtracting the baryonic component, that $`\mathrm{\Omega }_\chi h^2`$ is in the range $`0.10<\mathrm{\Omega }_\chi h^2<0.12`$ and $`0.10<\mathrm{\Omega }_\chi h^2<0.15`$.

Cosmological constraints (1)–(2) have a particularly strong effect in the framework of the Constrained MSSM (CMSSM) . In the CMSSM, in addition to the requirement of a common gaugino mass $`m_{1/2}`$ at the unification scale $`M_{\mathrm{GUT}}`$, which is usually made in the more generic Minimal Supersymmetric Standard Model (MSSM), one further assumes that the soft masses of all scalars (sfermion and Higgs) are equal to $`m_0`$ at $`M_{\mathrm{GUT}}`$, and analogously that the trilinear soft terms unify at $`M_{\mathrm{GUT}}`$ at some common value $`A_0`$. These parameters are run using their respective Renormalization Group Equations (RGEs) from $`M_{\mathrm{GUT}}`$ to some appropriately chosen low-energy scale $`Q_0`$ where the Higgs potential (including full one-loop corrections) is minimized while keeping the usual ratio $`\mathrm{tan}\beta `$ of the Higgs VEVs fixed. The Higgs/higgsino mass parameter $`\mu `$ and the bilinear soft mass term $`B\mu `$ are next computed from the conditions of radiative electroweak symmetry breaking (EWSB), and so are the Higgs and superpartner masses. The CMSSM thus has a priori only the usual

$$\mathrm{tan}\beta ,m_{1/2},m_0,A_0,\mathrm{sgn}(\mu )$$
(3)
as input parameters. (A comprehensive set of formulae that we will refer to can be found for example in Ref. .) However, in the case of large $`m_{1/2},m_0\text{ }>1\text{TeV}`$ and/or large $`\mathrm{tan}\beta 𝒪(m_t/m_b)`$ some resulting masses will in general be highly sensitive to the assumed physical masses of the top and the bottom (as well as the tau)  but they will also strongly depend on the correct choice of the scale $`Q_0`$. This in particular will affect the impact of the cosmological constraints (1)–(2) as we will discuss below.

In the CMSSM, the LSP neutralino is often a nearly pure bino  because the requirement of radiative EWSB typically gives $`|\mu |M_1`$ where $`M_1`$ is the soft mass of the bino. This often (albeit not always! ) allows one to impose strong constraints from $`\mathrm{\Omega }_\chi h^2<𝒪(1)`$ on $`m_{1/2}`$ and $`m_0`$ (and therefore also on heaviest Higgs and superpartner masses) in the ballpark of $`1\text{TeV}`$. This was originally shown in Refs.  and later confirmed by many subsequent studies starting from  up to the most recent analyses .

## 2 Experimental Constraints

In the case of the CMSSM, the most important experimental constraints from LEP are those on the masses of the lightest chargino $`\chi _1^\pm `$ and Higgs boson $`h`$. For the first one we adopt the bound $`m_{\chi _1^\pm }>104\text{GeV}`$ since the actual limits from the LEP experiments are very close to this value. The lightest Higgs mass has been a subject of much debate on both the experimental  and the theory side. The termination of LEP has left the first one unresolved for at least a few years. On the theory front, due to large radiative corrections, the precise value of $`m_h`$ still remains somewhat dependent on the procedure of computing it . In our analysis we will conservatively assume $`m_h>113\text{GeV}`$ but will keep in mind that the theoretical uncertainty in $`m_h`$ in the CMSSM is probably of the order of $`2`$$`3\text{GeV}`$.

Non-accelerator experimental results are also of much importance. First, there has been much recent activity in determining $`\text{BR}(BX_s\gamma )`$. A recent combined experimental result 111The most recent update , which incorporates the new CLEO result , gives $`\text{BR}(BX_s\gamma )=(3.23\pm 0.42)\times 10^4`$. As we will coment again later, adopting this new data would exclude somewhat larger regions of the CMSSM parameter space. $`\text{BR}(BX_s\gamma )=(3.11\pm 0.39)\times 10^4`$ allows for some, but not much, room for contributions from SUSY when one compares it with the updated prediction for the Standard Model (SM) $`\text{BR}(BX_s\gamma )=(3.73\pm 0.30)\times 10^4`$ . Second, at large $`\mathrm{tan}\beta `$ next-to-leading order supersymmetric corrections to $`bs\gamma `$ become important . In our analysis we adopt the full expressions for the dominant terms derived in Ref. . We also include the $`b`$-quark mass effect on the SM value which was subsequently pointed out in Ref. . We add the two $`1\sigma `$ errors (the experimental and SM) in quadrature and further add linearly $`0.2`$ to accommodate the theoretical uncertainty in SUSY contributions which is roughly $`5\%`$ of the SM value for branching ratio . Altogether we conservatively allow our results to be in the range $`\text{BR}(BX_s\gamma )=(3.11\pm 0.69)\times 10^4`$ for SM plus two-Higgs doublets plus superpartner contribution. The excluded regions of SUSY masses will not however be extremely sensitive to the choice of these error bars.

Lastly, much excitement has recently been caused by the first measurement by the Brookhaven experiment E821 of the anomalous magnetic moment of the muon $`a_\mu =(g_\mu 2)/2`$ . Taken at face value, the result implies a $`2.6\sigma `$ discrepancy between the experimental value and the SM prediction $`a_\mu ^{\mathrm{expt}}a_\mu ^{\mathrm{SM}}=(43\pm 16)\times 10^{10}`$. There is much ongoing debate about improving the understanding of the precise contribution from the SM, as has been reported for example in Ref. . In particular, there has been a tendency of moving the SM prediction towards the range of experimental values . In our analysis we will use the published results to allow SUSY contributions in the ranges $`27\times 10^{10}<\mathrm{\Delta }a_\mu ^{\mathrm{SUSY}}<59\times 10^{10}`$ ($`1\sigma `$) and $`11\times 10^{10}<\mathrm{\Delta }a_\mu ^{\mathrm{SUSY}}<75\times 10^{10}`$ ($`2\sigma `$) but will comment on the effect of varying these numbers later. Here we only note that we consider the upper limit on $`\mathrm{\Delta }a_\mu ^{\mathrm{SUSY}}`$ (which implies a lower limit on $`m_{1/2}`$ and $`m_0`$) as rather robust. In contrast, the lower limit on $`\mathrm{\Delta }a_\mu ^{\mathrm{SUSY}}`$ (and the resulting upper limit on $`m_{1/2}`$ and $`m_0`$) should be approached with much caution. We will comment on this further when we present our results.

## 3 Procedure

We calculate superpartner and Higgs mass spectra using the package ISASUGRA (v.7.51) but make some important modifications which will be described below. We refer the reader to Ref.  for a more detailed description of the code. Here we will only highlight the main points of the procedure. The overall strategy is to first find an approximate spectrum of the Higgs and SUSY masses and then iterate the procedure of running the RGEs between $`M_{\mathrm{GUT}}`$ and the low scale until a satisfactory consistency is achieved. In the initial step one runs the two-loop RGEs for the gauge couplings up and identifies $`M_{\mathrm{GUT}}`$ as the point where $`\alpha _1`$ and $`\alpha _2`$ are equal. Exact unification of $`\alpha _s`$ with the other two SM gauge couplings is not assumed as it would predict a value far too large compared with the experimental range $`\alpha _s(m_Z)=0.1185\pm 0.002`$  which we take as input.

The top, bottom and tau masses must also be treated with care since their assumed values often have an important effect on the running of the RGEs, especially at large $`\mathrm{tan}\beta `$. The pole mass of the top $`m_t^{\mathrm{pole}}=174.3\pm 5.1`$  is initially converted to the running mass $`m_t(m_t)_{\mathrm{SM}}^{\overline{\mathrm{MS}}}`$ in the $`\overline{\mathrm{MS}}`$ scheme using a two-loop QCD correction with $`\alpha _s`$ running computed at three loops, and is then identified with $`m_t(m_t)_{\mathrm{SM}}^{\overline{\mathrm{DR}}}`$ in the $`\overline{\mathrm{DR}}`$ scheme. In subsequent iterations, once SUSY masses have been computed, also one-loop SUSY corrections from squark and gluino contributions are included to give $`m_t(m_t)_{\mathrm{SUSY}}^{\overline{\mathrm{DR}}}`$.

As regards the mass of the bottom, the Particle Data Book  quotes the range $`4.0`$$`4.4\text{GeV}`$ for the running mass in the $`\overline{\mathrm{MS}}`$ scheme $`m_b(m_b)_{\mathrm{SM}}^{\overline{\mathrm{MS}}}`$. We adopt the similar range $`m_b(m_b)_{\mathrm{SM}}^{\overline{\mathrm{MS}}}=4.25\pm 0.15`$  which has been used in other recent analyses . In ISASUGRA $`m_b(m_b)_{\mathrm{SM}}^{\overline{\mathrm{MS}}}`$ is initially run up to $`m_Z`$ using a one-loop QCD+QED formula, with $`\alpha _s`$ running computed at three loops and $`\alpha _{em}`$ at one loop, to obtain $`m_b(m_Z)_{\mathrm{SM}}^{\overline{\mathrm{MS}}}`$ which is assumed to be the same as in the $`\overline{\mathrm{DR}}`$-scheme. In subsequent steps, once the SUSY masses have been computed, one includes SUSY corrections  from squark/gluino and squark/chargino loops which become important at large $`\mathrm{tan}\beta `$

$$m_b(m_Z)_{\mathrm{SUSY}}^{\overline{\mathrm{DR}}}=m_b(m_Z)_{\mathrm{SM}}^{\overline{\mathrm{DR}}}\left[1\left(\frac{\mathrm{\Delta }m_b}{m_b}\right)^{\mathrm{SUSY}}\right],$$
(4)
where $`m_b(m_Z)_{\mathrm{SM}}^{\overline{\mathrm{DR}}}`$ is computed in the initial step and $`\left(\mathrm{\Delta }m_b/m_b\right)^{\mathrm{SUSY}}`$ stands for a SUSY mass correction. (We note that in ISASUGRA it is the pole mass $`m_b^{\mathrm{pole}}`$ that is used as an independent parameter and is actually ‘hardwired’ at $`m_b^{\mathrm{pole}}=4.9\text{GeV}`$ \[and in some routines at $`m_b^{\mathrm{pole}}=5.0\text{GeV}`$\]. We have modified the package to allow it to treat $`m_b^{\mathrm{pole}}`$ as an external parameter which is then adjusted to match the desired value for $`m_b(m_b)_{\mathrm{SM}}^{\overline{\mathrm{MS}}}`$. The conversion between the two is done using a one-loop expression.)

Finally, the pole mass of the $`\tau `$-lepton is now well measured $`m_\tau ^{\mathrm{pole}}=1777.0\pm 0.3\text{MeV}`$ . It is converted to the $`\overline{\mathrm{DR}}`$ scheme in SUSY using an analogous procedure to the bottom mass. In particular, a threshold due to $`m_b`$ is added and one-loop SUSY corrections due to just chargino exchange are included after the initial step.

At $`m_Z`$ the initial values of $`m_b(m_Z)_{\mathrm{SUSY}}^{\overline{\mathrm{DR}}}`$ and $`m_\tau (m_Z)_{\mathrm{SUSY}}^{\overline{\mathrm{DR}}}`$ are used to compute the corresponding Yukawa couplings $`h_b`$ and $`h_\tau `$ for a fixed value of $`\mathrm{tan}\beta `$. The Yukawa coupling $`h_t`$ of the top is computed at $`m_t(m_t)`$. These couplings are next run up to $`M_{\mathrm{GUT}}`$ using two-loop RGEs in the $`\overline{\mathrm{DR}}`$ scheme with the same initial mass threshold as for the gauge couplings, but are not assumed to unify.

In the second step, starting from $`M_{\mathrm{GUT}}`$, for a given choice of $`\mathrm{tan}\beta `$, $`m_{1/2}`$, $`m_0`$, $`A_0`$ and $`\mathrm{sgn}(\mu )`$, the RGEs for the masses and couplings are run down to the low scale. Here much attention is paid to extracting the parameters at a right energy scale $`Q_0`$. The RGEs for the gaugino masses are run down until $`Q`$ reaches their respective running values and analogously for the sfermion soft masses and the third-generation trilinear parameters $`A_t`$, $`A_b`$ and $`A_\tau `$. The top Yukawa RGE is run down to $`Q_0=m_t^{\mathrm{pole}}`$ while the RGEs for the other two Yukawa couplings of the third generation are run down to $`m_Z`$.

Of particular importance is a correct treatment of the Higgs sector and the conditions for the EWSB. This is because of the spurious but nagging $`Q`$-scale dependence of the $`\overline{\mathrm{MS}}`$ scheme . Even including full one-loop corrections to the Higgs potential is not sufficient to significantly reduce the scale dependence when one minimizes the Higgs potential at the scale $`m_Z`$. Instead, it has been argued, for example in , that the scale dependence is significantly reduced by evaluating the (one-loop corrected) Higgs potential at $`Q_{\stackrel{~}{t}}\sqrt{m_{\stackrel{~}{t}_1}m_{\stackrel{~}{t}_2}}`$ with $`m_{\stackrel{~}{t}_1}`$ ($`m_{\stackrel{~}{t}_2}`$) denoting the physical masses of the stops. This is because, at this scale, the role of the otherwise large log-terms $`\mathrm{log}\left(m_{\stackrel{~}{t}}^2/Q^2\right)`$ from the dominant stop-loops will be reduced. Here we follow this choice which is also adopted in ISASUGRA. (Actually, in ISASUGRA a very similar prescription is used with $`Q_{\stackrel{~}{t}}=\sqrt{m_{\stackrel{~}{t}_L}m_{\stackrel{~}{t}_R}}`$, where $`m_{\stackrel{~}{t}_L}`$ ($`m_{\stackrel{~}{t}_R}`$) denote the soft masses of the stops, but we do not think that this difference is of much importance). At this scale one evaluates the conditions for the EWSB which determine $`\mu ^2`$ as well as the bilinear soft mass parameter $`B\mu `$

$`\mu ^2`$ $`=`$ $`{\displaystyle \frac{\left(m_{H_d}^2+\mathrm{\Sigma }_d^{(1)}\right)\left(m_{H_u}^2+\mathrm{\Sigma }_u^{(1)}\right)\mathrm{tan}^2\beta }{\mathrm{tan}^2\beta 1}}{\displaystyle \frac{1}{2}}m_Z^2`$ (5)
$`2B\mu `$ $`=`$ $`\mathrm{tan}2\beta \left[\left(m_{H_d}^2+\mathrm{\Sigma }_d^{(1)}\right)\left(m_{H_u}^2+\mathrm{\Sigma }_u^{(1)}\right)\right]+m_Z^2\mathrm{sin}2\beta ,`$ (6)
where $`m_{H_{d,u}}^2`$ are the squares of the soft mass terms of the Higgs doublets $`H_{d,u}`$ and $`\mathrm{\Sigma }_{d,u}^{(1)}`$ are their respective one-loop corrections.

In the package ISASUGRA only the (dominant) third-generation (s)fermion one-loop corrections were included. We have added all the one-loop corrections following Ref. , in particular the chargino and neutralino ones. It has been claimed in Ref.  that, while normally subdominant, these can contribute to increasing $`m_A`$ at large $`\mathrm{tan}\beta `$ and large $`m_{1/2}`$.

The mass of the pseudoscalar will play a crucial role in computing $`\mathrm{\Omega }_\chi h^2`$, especially at very large $`\mathrm{tan}\beta 50`$. This is so for three reasons: $`m_A`$ becomes now much smaller  than at smaller $`\mathrm{tan}\beta `$ due to the increased role of the bottom Yukawa coupling; because the $`A`$-resonance in $`\chi \chi f\overline{f}`$ is dominant since the coupling $`Af\overline{f}\mathrm{tan}\beta `$ for down-type fermions; and because, in contrast to the heavy scalar $`H`$, this channel is not $`p`$-wave suppressed . In ISASUGRA $`m_A`$ is computed as

$$m_A^2=\left(\mathrm{tan}\beta +\mathrm{cot}\beta \right)\left(B\mu +\mathrm{\Delta }_A^2\right)$$
(7)
where $`\mathrm{\Delta }_A^2`$ stands for the full one-loop corrections which can be significant .

The neutralino relic density can be reliably computed both away from resonances and new final-state thresholds, where the usual expansion in powers of $`x=T/m_\chi `$ (where $`T`$ is the temperature) works well, as well as in the vicinity of such special points. Exact analytic cross sections, which will soon become available , allow us to consistently and precisely determine $`\mathrm{\Omega }_\chi h^2`$ both near and away from such special points by solving the Boltzmann equation as in Ref. . (In the case of the expansion, analytic formulae for the thermally-averaged product of the annihilation cross section and the relative velocity are given in Refs.  and are applicable far away from resonances and thresholds. However, caution is advised in combining them with a numerical integration of exact cross sections in the vicinity of the resonances. This is because one then usually neglects interference terms which can play some role. Furthermore, the range of $`m_\chi `$ around the pseudoscalar resonance where the expansion fails badly can be as large as several tens of GeV .)

We also include the co-annihilation with next-to-lightest SUSY particles (NLSPs) which in some cases is important. The co-annihilation with the lightest chargino and the next-to-lightest neutralino is treated without any approximation following Refs. . In the CMSSM, the lighter stau ($`\stackrel{~}{\tau }_1`$) is the LSP in the region $`m_{1/2}m_0`$  and just above the boundary the neutralino LSP can efficiently co-annihilate with it and with the other sleptons . In this analysis we use the approximate expressions given in the second paper of Ref.  even though they do not include the effects of $`h_\tau `$, of the $`\stackrel{~}{\tau }_1\stackrel{~}{\tau }_2`$ mixing, in some channels of the mass of the $`\tau `$, etc , which make them less reliable at large $`\mathrm{tan}\beta \text{ }>20`$ . We have made an attempt at improving the available formulae by including in the propagators the widths of the gauge and Higgs bosons and the neutralinos, which otherwise become singular. Furthermore, ISASUGRA does not include one-loop corrections to the neutralino, chargino and slepton masses which can be of the order of a few per cent . This will have a comparable effect on the exact position of the boundary between the neutralino and the $`\stackrel{~}{\tau }_1`$ LSP especially at large $`m_{1/2}`$. For these reasons we will treat our numerical results in the co-annihilation region as somewhat less reliable but would not expect any major changes if the mentioned effects were included.

## 4 Results

We present our results in the plane ($`m_{1/2},m_0`$) for several representative choices of $`\mathrm{tan}\beta `$ and other relevant parameters as specified below. First, in Figs. 13 we show the experimental and cosmological bounds for respectively $`\mathrm{tan}\beta =10,40`$ and $`50`$ and for $`A_0=0`$, $`\mu >0`$ and the central values of $`m_tm_t^{\mathrm{pole}}=175\text{GeV}`$ and $`m_bm_b(m_b)_{\mathrm{SM}}^{\overline{\mathrm{MS}}}=4.25\text{GeV}`$. In Figs. 1 and 2 we can see many familiar features. At $`m_{1/2}m_0`$ there is a (dark red) wedge where the $`\stackrel{~}{\tau }_1`$ is the LSP. On the other side, at $`m_0m_{1/2}`$ we find large (grey) regions where the EWSB is not achieved. Just below the region of no-EWSB the parameter $`\mu ^2`$ is small but positive which allows one to exclude a further (light red) band by imposing the LEP chargino mass bound. As one moves away from the wedge of no-EWSB, $`\mu ^2`$ increases rapidly. That implies that, just below the boundary of the no-EWSB region, the LSP neutralino is higgsino-like but, as one moves away from it, it very quickly becomes the usual nearly pure bino. This causes the relic abundance $`\mathrm{\Omega }_\chi h^2`$ to accordingly increase rapidly from very small values typical for higgsinos in the hundred GeV range, through the narrow strip ($`\mathrm{\Delta }m_{1/2}20\text{GeV}`$) of the cosmologically expected (green) range (1) to much larger values, excluded (light orange) by (2). In particular, in the whole region allowed by the chargino mass bound the LSP is mostly bino-like. We remind the reader that in the nearly pure bino case the neutralino mass is given by $`m_\chi 0.44m_{1/2}2.8\mathrm{sin}2\beta `$ .

It is clear from Figs. 1 and 2 that up until $`\mathrm{tan}\beta 40`$ the overall shape of the cosmologically expected (1) and excluded (2) regions does not change much. Generally one finds a robust (green) region of expected $`\mathrm{\Omega }_\chi h^2`$ at $`m_{1/2}m_0`$ in the range of a few hundred GeV . In addition, at $`m_{1/2}m_0`$, just above the wedge where the LSP is the $`\stackrel{~}{\tau }_1`$, the co-annihilation of the neutralino LSP with $`\stackrel{~}{\tau }_1`$ opens up a very long and very narrow strip which is allowed by the bounds (1)–(2). Finally, as mentioned above, at $`m_0m_{1/2}`$, very close to the region of no-EWSB, again one finds a very narrow range of $`\mathrm{\Omega }_\chi h^2`$ consistent with (1). A closer examination would be required to establish to what extent this region of $`m_{1/2}`$ and $`m_0`$ overlaps with that corresponding to ‘focus points’ advocated in Ref. .

The region of no-EWSB is quite sensitive to the relative values of the top and bottom masses. Generally, at fixed $`\mathrm{tan}\beta `$, increasing (decreasing) the top mass relative to the bottom mass causes the region of no-EWSB to move up (down) considerably because of the diminishing (growing) effect of the bottom Yukawa coupling on the loop correction to the conditions of EWSB (5)–(6). This effect can be explicitly seen in Fig. 4a and b but it remains basically true also for much smaller $`\mathrm{tan}\beta `$. At fixed top and bottom masses, as $`\mathrm{tan}\beta `$ decreases, the region of no-EWSB moves towards somewhat larger values of $`m_0`$ and smaller values of $`m_{1/2}`$ but the overall effect is not very significant.

The lightest Higgs mass also grows with $`m_t`$ as expected. In the Figures we plot the contours of $`m_h=113\text{GeV}`$ (which, within the uncertainties mentioned earlier, corresponds to the LEP lower limit) and of $`m_h=115\text{GeV}`$ where an intriguing possibility of a Higgs signal has been reported . Larger values of $`m_h`$ are given by contours which are shifted along the $`m_{1/2}`$ axis with roughly equal spacings but diverge somewhat at larger $`m_0`$. We remind the reader that the values of $`m_h`$ that we plot have been obtained using ISASUGRA. When we use FeynHiggsFast , we obtain values lower by $`23\text{GeV}`$, as can be seen from Table 1.

Other constraints behave with increasing $`\mathrm{tan}\beta `$ as expected. In particular, the (light brown) region excluded by $`\text{BR}(BX_s\gamma )`$ grows significantly because the dominant chargino-squark contribution to the branching ratio grows linearly with $`\mathrm{tan}\beta `$. On the other hand, the excluded region does not change much as we vary the assumed lower bound on $`\text{BR}(BX_s\gamma )`$. Taking the (slightly higher) most recent range (see Section 2) enlarges the excluded regions of the ($`m_{1/2},m_0`$)–plane by some additional $`50\text{GeV}`$.

As for the SUSY contribution to the anomalous magnetic moment of the muon, the $`1\sigma `$, and especially $`2\sigma `$, (yellow) range of allowed $`\mathrm{\Delta }a_\mu ^{\mathrm{SUSY}}`$ becomes significantly enlarged towards larger $`m_{1/2}`$ and $`m_0`$ because the dominant sneutrino-chargino loop exchange contribution grows with $`\mathrm{tan}\beta `$ . It is clear that the dependence of $`\mathrm{\Delta }a_\mu ^{\mathrm{SUSY}}`$ on $`m_{1/2}`$ and $`m_0`$ is relatively weak and therefore, in our opinion, no robust upper bound on superpartner masses can at present be placed. On the other hand, the low ranges of $`m_{1/2}`$ and $`m_0`$ below the lines corresponding to the upper $`1\sigma `$ ($`2\sigma `$) limits on $`\mathrm{\Delta }a_\mu ^{\mathrm{SUSY}}=59,75\times 10^{10}`$, respectively, are probably firmly excluded but are not too big.

The region of very large $`\mathrm{tan}\beta 4050`$ deserves a separate discussion. First, as can be seen by comparing Figs. 1 and 2, we find relatively little variation in the overall shape of the constraints as $`\mathrm{tan}\beta `$ increases up to $`40`$. However, as $`\mathrm{tan}\beta `$ grows, above $`45`$ a new important feature appears which is prominently reflected in the neutralino relic abundance, as can be seen from Figs. 3 and 4. The heavy Higgs bosons become ‘light’ enough  to “enter the ($`m_{1/2},m_0`$)–plane from the right” and cause a significant decrease in $`\mathrm{\Omega }_\chi h^2`$, predominantly through a very wide $`A`$-resonance. Clearly, unlike for smaller values of $`\mathrm{tan}\beta \text{ }<45`$, there is now much variation in the position of the $`A`$-resonance and accordingly in the shape of the allowed and excluded regions of $`\mathrm{\Omega }_\chi h^2`$ as one varies $`m_t`$ and/or $`m_b`$. Generally, as $`m_b`$ increases relative to $`m_t`$, the position of the resonance moves to the left and the shapes of the regions where $`\mathrm{\Omega }_\chi h^2`$ is in the prefered range (1) and is excluded by (2) change accordingly. Qualitatively this behavior again clearly demonstrates the growing impact of $`h_b`$ at large $`\mathrm{tan}\beta `$. More quantitatively, one can see why this happens by examining Eq. (7) where the one-loop correction $`\mathrm{\Delta }_A^2`$  to $`m_A^2`$ from the sbottoms grows with $`\mathrm{tan}\beta `$ as $`m_b^2/\mathrm{cos}^2\beta h_b^2`$.

The white regions to the left of the green regions of $`0.1\text{ }<\mathrm{\Omega }_\chi h^2\text{ }<0.2`$, as well as around the green ‘island’ in Fig. 4d, correspond to $`\mathrm{\Omega }_\chi h^2<0.1`$. The white areas between the favored green regions and the excluded light orange range ($`\mathrm{\Omega }_\chi h^2>0.3`$) as well as the white pocket inside the green region in Fig. 4d correspond to $`0.2<\mathrm{\Omega }_\chi h^2<0.3`$. One should also mention that, in contrast to much smaller $`\mathrm{tan}\beta `$, at large $`\mathrm{tan}\beta 50`$, $`\mathrm{\Omega }_\chi h^2`$ does not grow rapidly with increasing superpartner masses but instead changes very gradually and does not exceed unity by more than a factor of a few. This is again mostly caused by the very wide $`A`$-resonance because the $`A`$-width is large and actually growing with $`\mathrm{tan}\beta `$ as well as $`m_{1/2}`$ and $`m_0`$. As one cuts along the $`m_{1/2}`$ axis at fixed $`m_0`$ in Figs. 3 and 4, one can see that $`\mathrm{\Omega }_\chi h^2`$ first grows somewhat, then gradually decreases around the $`A`$-resonance and then increases again at large $`m_{1/2}`$.

The most recent measurements of $`\mathrm{\Omega }_\mathrm{M}`$ and $`\mathrm{\Omega }_{\mathrm{CDM}}`$ have now implied much more restrictive ranges $`0.10<\mathrm{\Omega }_\chi h^2<0.12`$ and $`0.10<\mathrm{\Omega }_\chi h^2<0.15`$, as discussed earlier. We do not show these ranges in our Figures but can easily summarize their effect. The range $`0.10<\mathrm{\Omega }_\chi h^2<0.15`$ corresponds roughly to the half of the allowed green strips (when cutting along them) on the side of the axes and the origin. In Fig. 4d this corresponds to the the outer halfs of the green ‘island’. Requiring $`0.10<\mathrm{\Omega }_\chi h^2<0.12`$ causes a further shrinking of the green regions in the same direction by roughly another factor of two.

Clearly, as $`\mathrm{tan}\beta `$ increases above $`45`$, the cosmologically expected and excluded regions are gradually shifted towards larger $`m_{1/2}`$ and $`m_0`$ thus significantly relaxing the tight bounds characteristic of smaller $`\mathrm{tan}\beta `$. This is especially true when the top-to-bottom mass ratio is on the lower side. Overall, however, cosmological constraints on $`\mathrm{\Omega }_\chi h^2`$ now permit much larger superpartner masses than at smaller $`\mathrm{tan}\beta `$, and not only in the very narrow strips close to the regions of no-EWSB and/or $`\stackrel{~}{\tau }_1`$-LSP.

The case of very large $`\mathrm{tan}\beta \text{ }>50`$ is obviously quite complicated. We are not even convinced that ISASUGRA and other currently available codes for generating SUSY mass spectra are fully reliable at such large values of $`\mathrm{tan}\beta `$, especially in the regime of $`m_{1/2},m_0\text{ }>1\text{TeV}`$. First, two-loop corrections to the effective potential would need to be added to ensure a further reduction of the scale dependence. Second, now the Yukawa couplings of the bottom and the tau become comparable with that of the top and the contribution to the effective potential from the sbottom and stau loops becomes of the same order as that from the stops. This introduces at least two more mass scales and the choice of the right scale for minimizing the Higgs potential becomes much more complicated. The variation in the shape and position of the region of no-EWSB and the heavy Higgs masses with $`m_t`$ and $`m_b`$ that we discussed above is, in our opinion, probably just a reflection of the above problems.

One may conclude that, given the technical difficulty involved, the available codes for computing especially $`\mu `$ and the heavy Higgs masses are not yet fully applicable to such large values of $`\mathrm{tan}\beta `$, especially for $`m_{1/2},m_0\text{ }>1\text{TeV}`$ and we applaud the ongoing efforts to ameliorate the situation .

On the other hand, the case of $`\mathrm{tan}\beta 50`$ is an intriguing one as it corresponds to the infrared quasi-fixed point solution of the top Yukawa coupling for the Yukawa RGEs when the approximate unification with $`h_b`$ and $`h_\tau `$ is further assumed . Additionally, in $`SO(10)`$–based models various texture models for mass matrices of leptons and quarks invariably require large $`\mathrm{tan}\beta 50`$ . Collider phenomenology can also be distinctively different  with the usual multilepton signatures for SUSY signals now being much reduced, although new signals may appear involving $`\tau `$-leptons and $`b`$-quarks in the final state.

Finally, in Table 1 we present several representative cases consistent with all experimental and cosmological bounds. All the mass parameters are given in GeV. The Table should be helpful in a more detailed comparison of our results with other groups.

Our results show a sizeable difference at large $`\mathrm{tan}\beta 10`$ when compared with some other recent analyses . First, in Ref.  a similar procedure for computing Higgs and SUSY mass spectra was used as in our modified version of ISASUGRA, which was based on Ref. . In Ref.  somewhat different quark input masses were used ($`m_t^{\mathrm{pole}}=174\text{GeV}`$ and $`m_b^{\mathrm{pole}}=4.9\text{GeV}`$) but, even for that choice, we find that our version of ISASUGRA still produced significantly lower values for $`m_A`$ (by some $`100\text{GeV}`$) at large $`\mathrm{tan}\beta 50`$ than in Ref. , which we find somewhat puzzling. (This affects the position of the $`A`$-resonance and therefore also the relic density contours, even though in Ref.  the latter was computed only in an approximate way using the package NEUTDRIVER.) As regards Refs. , we find a sizeable discrepancy especially in the mass of the heavy Higgs bosons (especially the pseudoscalar) and therefore also in the position of the $`A`$-resonance. We believe that our computation of $`\mathrm{\Omega }_\chi h^2`$, especially near the $`A`$-resonance, is somewhat more precise due to our exact treatment of the $`\chi \chi `$-annihilation. However, we are convinced that the main difference comes from the fact that in Refs.  the effective Higgs potential was minimized at the scale $`Q_0=m_Z`$  while in ISASUGRA this is done at $`Q_{\stackrel{~}{t}}=\sqrt{m_{\stackrel{~}{t}_L}m_{\stackrel{~}{t}_R}}`$ as discussed in Sect. 3. This leads to large differences in the values of $`\mu `$ and $`B\mu `$ especially at larger $`m_0`$ and $`m_{1/2}`$ which were also discussed in Ref. . We have checked numerically that choosing the minimization scale at $`m_Z`$ typically gives significantly smaller mass of the pseudoscalar for a given choice of other parameters. This has a strong effect on the location of its resonance in the ($`m_{1/2},m_0`$)–plane and therefore on the neutralino relic abundance. It also strongly affects the position of the region of no-EWSB.

## 5 Summary

In summary, the interplay of the different experimental constraints and the cosmologically expected (1) and allowed (2) regions shows a significant dependence on $`\mathrm{tan}\beta `$. Generally, the region excluded by $`\text{BR}(BX_s\gamma )`$ grows with $`\mathrm{tan}\beta `$ and so does the $`2\sigma `$ region favored by the recent measurement of the anomalous magnetic moment of the muon. The lightest Higgs mass limit $`m_h>113\text{GeV}`$ gives a lower bound on $`m_{1/2}`$, which however becomes weaker as $`m_0`$ and/or $`m_t`$ grow. Additionally, there still remains some theoretical uncertainty in computing $`m_h`$, of the order of $`2`$$`3\text{GeV}`$. As can be seen by comparing the $`m_h`$ contours of 113 and $`115\text{GeV}`$, this affects the range of excluded $`m_{1/2}`$ by several tens of GeV at larger $`m_t`$ and even by nearly hundred GeV at smaller $`m_t`$.

At $`\mathrm{tan}\beta \text{ }<40`$, the experimental bounds exclude large parts of the generic ‘low-mass’ region of both $`m_{1/2}`$ and $`m_0`$ (below a few hundred GeV ) of the expected (green) range of the neutralino relic abundance ($`0.1\text{ }<\mathrm{\Omega }_\chi h^2\text{ }<0.2`$) which itself is strongly squeezed by the conservative upper bound $`\mathrm{\Omega }_\chi h^2\text{ }<0.3`$. What remains are the two narrow bands of expected $`\mathrm{\Omega }_\chi h^2`$ along the wedges of no-EWSB and $`\stackrel{~}{\tau }_1`$-LSP of which the second is (slightly) more favored by the measurement of $`a_\mu `$.

The picture changes dramatically as $`\mathrm{tan}\beta `$ approaches $`50`$. The cosmologically expected regions expand significantly both in size and towards larger $`m_{1/2}`$ and $`m_0`$. They also become further affected by the appearance of the resonance due to the pseudoscalar, whose mass decreases significantly at very large $`\mathrm{tan}\beta \text{ }>45`$, and especially for smaller values of the ratio of the top to bottom masses. Overall, it is clear that, in contrast to smaller values of $`\mathrm{tan}\beta `$, at such large $`\mathrm{tan}\beta `$ cosmological constraints point towards significantly larger gluino and/or sfermion masses in the TeV range.

NOTE ADDED: After our analysis was completed, we became aware of Ref.  where the impact on the CMSSM of the recent highly restrictive determination of $`\mathrm{\Omega }_{\mathrm{CDM}}h^20.13\pm 0.01`$  was discussed, along with other constraints, except for $`bs\gamma `$, for the choice $`m_t^{\mathrm{pole}}=175\text{GeV}`$ and $`m_b(m_b)_{\mathrm{SM}}^{\overline{\mathrm{MS}}}=4.3\text{GeV}`$ . We find a reasonable agreement in the overlapping results, in particular in the location of the resonance of the pseudoscalar $`A`$. Similarly, we find a reasonable agreement with Refs.  which were completed after our paper.

###### Acknowledgments.

LR and RRdA would like to thank P. Gambino and G. Giudice for beneficial discussions regarding large $`\mathrm{tan}\beta `$ corrections to $`bs\gamma `$. LR further acknowledges conversations with B. Allanach, J. Ellis, W. Hollik, K. Matchev, P. Nath, K. Olive, F. Paige, M. Quiros, S. Raby, D. Tovey, G. Weiglein as well as the combined ‘unnamed physicist’ for providing useful comments on various aspects of the analysis.


text:
# Substitution for Cu in the electron-doped infinite-layer superconductor Sr0.9La0.1CuO2, Ni reduces 𝑇_𝑐 much faster than Zn

## I Introduction

Impurity substitution at the Cu site in high-$`T_c`$ cuprates has been considered to be a test probe for the mechanism of high-temperature superconductivity and the symmetry of the superconducting order parameter \[3-33\]. It has also shed light on the recent striking issue of a normal-state pseudo-gap. The most important observation was that the non-magnetic Zn ion suppressed $`T_c`$ somewhat more than magnetic ions such as Ni for all kinds of hole-doped cuprates such as (La,Sr)2CuO4, YBa2Cu3O7-δ, YBa2Cu4O8, and Bi2Sr2CaCu2O8. The $`T_c`$ reduction rate for Zn substitution was $`dT_c/dx10`$ K/% and was higher for underdoped compounds than optimally or overdoped ones. This behavior of $`T_c`$ is strongly contrasted with that of conventional superconductors, where the reduction of $`T_c`$ is stronger for magnetic ion impurities, but nearly absent for nonmagnetic ion impurities. This difference led to the theoretical formulation of an unconventional pairing mechanism and a symmetry of the order parameter for high-temperature superconductor \[16-27\].

Substitution at the Cu site in ordinary high-$`T_c`$ cuprates with a charge reservoir block is generally not immune to structural distortion and/or charge carrier transfer between the charge reservoir block and the conducting CuO2 planes, which could affect $`T_c`$ dramatically. Especially, one must be very cautious about the oxygen content when comparing the amounts of $`T_c`$ reduction directly. Another complexity is due to the existence of several substitutable sites inside a unit-cell.

Electron-doped infinite-layer superconductors (Sr$`{}_{}{}^{+2}{}_{1x}{}^{}`$Ln$`{}_{}{}^{+3}{}_{x}{}^{}`$)CuO2 (Ln = La, Sm, Nd, Gd, etc.) have several incomparable merits for studying the effect of substitution for Cu on $`T_c`$. Without a charge reservoir block, it has only the back-bone structure common to all high-$`T_c`$ cuprates, CuO2 planes separated only by a metallic spacer layer. The structure is robust, and oxygen is very stoichiometric and stable: buckling of the CuO2 plane, O interstitials and O vacancies were reported to be nearly absent. The $`T_c`$ has been found to be very robust against modifications of the structure and changes in the magnetic moment due to doping various lanthanide ions at the Sr sites. Thus, the substitution for Cu in the infinite-layer superconductors has the least possibility of changing $`T_c`$ via secondary routes, and observations should reveal a more intrinsic change in the $`T_c`$ of cuprate superconductors. However, difficulties in synthesizing high-quality sample has prohibited intense work on these infinite-layer superconductors. Moreover, no work on the Cu-substitution effect has been reported.

Recently, we succeeded in synthesizing high-quality (Sr0.9La0.1)CuO2. Here, we report the effect of substitution for Cu on the $`T_c`$ of the electron-doped infinite-layer superconductors Sr0.9La0.1Cu1-xRxO2 where R = Zn and Ni. We found that $`T_c`$ was nearly constant until $`x0.03`$ for R = Zn while the superconductivity was nearly suppressed for $`x0.02`$ with $`dT_c/dx20`$ K/% for Ni. This feature is similar to those observed in conventional superconductors.

## II Experimental

Starting materials of La2O3, SrCO3, CuO, and ZnO (NiO) with a nominal composition were calcined at $`920945`$ C for 36 hours with several intermittent grindings. A pelletized precursor sandwiched between two Ti oxygen-getter slabs was put in a Au or Pt capsule. The capsule, together with an insulating wall and a graphite-sleeve heater, was closely packed inside a high-pressure cell made of pyrophillite. Details of the sintering under high pressure is found elsewhere. The masses of the homogenous samples obtained in one batch were larger than $`200`$ mg. The low-field magnetization was measured in the zero-field-cooled state by using a SQUID magnetometer (MPMSXL, Quantum Design) at $`1020`$ Oe. The powder X-ray diffraction (XRD) was measured using a RIGAKU X-ray diffractometer. Energy dispersive spectroscopy (EDS) using an electron probe microanalyzer and a field emission scanning electron microscope (JSM-6330F, JEOL) were also used.

## III Data analysis and discussion

Figure 1(a) shows the X-ray powder diffraction patterns of Sr0.9La0.1Cu1-xZnxO2, $`x=0`$, 0.01, 0.03, and Sr0.9La0.1Cu1-xNixO2, $`x=`$ 0.01 and 0.02. The intensity of each pattern was normalized to the intensity of the (101) peak and offset vertically for clear comparison. These XRD patterns show that a nearly single phase with an infinite-layer structure was formed. Peaks corresponding to Zn oxide, Ni oxide, and La oxide could not be identified within the resolution. The smaller peaks at $`2\theta `$ 33.5 and 37.5 were also found to exist for unsubstituted pristine Sr0.9La0.1CuO2 sample with nearly the same diamagnetic signal; thus they do not correspond to Zn oxide or Ni oxide.

The lattice constants are $`a=b=3.928`$ (3.950) Å and $`c=3.433`$ (3.410)Å for insulating SrCuO2 (superconducting Sr0.9La0.1CuO2).  The expansion of the $`a`$-axis lattice constant is known to be due to the transfer of electron carriers to the CuO2 planes, and the shrinking of the $`c`$-axis lattice constant is simply due to the ionic size effect. The lattice constants from the XRD patterns in Fig. 1(a) for Sr0.9La0.1Cu0.98Ni0.02O2 and Sr0.9La0.1Cu0.97Zn0.03O2 are $`a=b=3.943`$ Å and $`c=3.417`$ Å and $`a=b=3.950`$ Å and $`c=3.408`$ Å, respectively. The error bars are about 0.003 Å.

We also examined whether Zn was uniformly distributed within the samples of Sr0.9La0.1Cu1-xZnxO2 with $`x=0.03`$. The microscopic composition of the samples was measured over tens of grains, each with a smaller detecting area of $`3\times 3`$ $`\mu `$m2. The average diameter of a grain was about 10 $`\mu `$m, and the Zn concentration in the grains was $`3\pm 1`$%. The average Zn concentration was also closer to the nominal value. Since the entire heating process was done inside a Au capsule, a net loss of metallic ions is not likely to occur for the high-pressure synthesis technique. For other samples, the resolution of the EDS was rather insufficient to determine the stoichiometry.

We measured the low-field magnetization and calculated the magnetic susceptibility, $`4\pi \chi (T)`$, to determine the effect of substitution at the Cu site on $`T_c`$. Figure 1(b) shows magnetic susceptibility, $`4\pi \chi (T)`$, curves for the above samples. The data for $`x=0`$ were from a previous result. For Ni substitution, both $`T_c`$ and the superconducting volume fraction drastically decrease, and superconductivity nearly vanishes for a 2% substitution with an average $`T_c`$ reduction rate of $`dT_c/dx20`$ K/%. This behavior was confirmed for several samples with $`x=0.02`$. However, for Zn substitution, the change in $`T_c`$ was less than about 2 K until $`x0.03`$ where the superconducting volume fraction became less than about half that of the pristine sample. For samples with $`x0.03`$, growth of singl-phase samples was very difficult. Though we did not confirm the uniformness of Ni inside the sample due to the resolution limit of EDS, the result for $`dT_c/dx`$ should be a lower bound on the real value. The nearly total suppression of superconductivity in Sr0.9La0.1Cu0.98Ni0.02O2 seems not to result from the lattice effect because the lattice constants remain much closer to those for superconducting Sr0.9La0.1CuO2 than those for insulating SrCuO2. This means that the reduction of the electron carrier density in the CuO2 plane does not play a dominant role in killing the superconductivity.

Figure 2 shows the reduction rate, $`dT_c/dx`$, for Cu-site substitution in high-$`T_c`$ cuprates: Bi2Sr2CaCu2O8,  (La,Sr)2CuO4, YBa2Cu3O7-δ, (Nd,Ce)2CuO4, and (Sr0.9,La0.1)CuO2. The open and the filled symbols represent the cases of Ni and Zn substitution, respectively.

As noted previously, the $`T_c`$ reduction rate is higher for Zn substitution in 2-dimensional hole-doped cuprate superconductors, which occupies the majority of high-$`T_c`$ cuprates. However, this trend was first reversed for an electron-doped superconductor such as (Nd,Ce)2CuO4-y, which is just one step toward a conventional superconductor in terms of charge carrier type. Our finding for (Sr0.9,La0.1)CuO2 seems to be the next step. Two kinds of representative n-type cuprates show similar behaviors for the substitution effect on $`T_c`$, Ni killing the superconductivity faster than Zn. However the difference is that the substitution effect in (Sr0.9,La0.1)CuO2 is much closer to those in conventional superconductors with respect to the exact value of the $`T_c`$ reduction rate $`dT_c/dx`$.

Impurity substitution effects in hole-doped cuprates and electron-doped cuprates have been discussed in terms of the superconducting gap symmetry, d-wave and s-wave, respectively \[16-27\]. Phase-sensitive Josephson tunneling or the presence of a half flux quantum at the center of the tricrystal ring could be a direct test of d-wave superconductivity, but would require high-quality thin films, which have not been feasible for infinite-layer superconductors due to difficulties in film growth. In addition, the pairing symmetry of the (Nd,Ce)2CuO4 compound remains to be controversial.

Many experimental observations indicate that (Sr0.9,La0.1)CuO2 has properties which are the most similar to those of conventional superconductors. This compound was reported to have more 3-dimensional superconductivity with the c-axis coherence length, even near zero temperature, being larger than the c-axis lattice constant. The undoped antiferromagnetic insulator Ca0.85Sr0.15CuO2 has been reported to have more 3-dimensional magnetic coupling and that material has been reported to have a stronger 3-dimensional character than other parent insulators of cuprate superconductors, such as YBa2Cu3O6, La2CuO4, and Sr2CuO2Cl2. For example, an estimate of the ratio of the out-of-plane to the in-plane coupling constants for Ca0.85Sr0.15CuO2 was two to three orders of magnitude larger than the corresponding values for YBa2Cu3O6 and La2CuO4. A very recent observation of scanning tunneling spectra in (Sr0.9,La0.1)CuO2 support the existence of an s-wave gap with a superconducting gap $`\mathrm{\Delta }13`$ meV, as well as the absence of pseudogap.

## IV  summary

We found that in electron-doped infinite-layer superconductors Sr0.9La0.1Cu1-xRxO2, substitution of the nonmagnetic Zn ion in the CuO2 plane hardly suppress $`T_c`$ ($`dT_c/dx0.5`$ K/% for $`x0.03`$) while substitution of the magnetic Ni ion kills the superconductivity at only $`x0.02`$ ($`dT_c/dx20`$ K/%). This behavior is similar to that observed for conventional superconductors. This behavior is also consistent with many recent observations, such as the existence of s-wave gap, the stronger 3-dimensionality in superconducting and antiferromagnetic properties.

###### Acknowledgements.

We greatly appreciate valuable discussions with D. Pavuna, K. Maki, Yunkyu Bang, N.-C. Yeh, A. V. Balatsky, and M. Sigrist. For the EPMA and SEM measurements, we are thankful to Mr. Dong Sik Kim at the Department of Materials Science & Engineering at Pohang University of Science and Technology. This work is supported by the Ministry of Science and Technology of Korea through the Creative Research Initiative Program.