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# Efficient Selfconsistent Calculations of Multiband Superconductivity in UPd2Al3

## Abstract

An efficient physically motivated computational approach to multiband superconductivity is introduced and applied to the study of the gap symmetry in a heavy-fermion, UPd2Al3. Using realistic pairing potentials and accurate energy bands that are computed within density functional theory, self-consistent calculations demonstrate that the only accessible superconducting gap with nodes exhibits $`d`$-wave symmetry in the $`A_{1g}`$ representation of the $`D_{6h}`$ point group. Our results suggest that in a superconductor with gap nodes the prevailing gap symmetry is dictated by the constraint that nodes must be as far as possible from high-density areas.

Superconductivity (SC) in heavy-fermion (HF) materials exhibits a fascinating complexity of phenomena Steglich . The nature of the SC state is mostly anticipated to be unconventional, i.e., an additional symmetry is broken in the SC state, and the order parameter is therefore not the conventional spin singlet $`s`$-wave type SigristUeda ; Annett . The identification of the order parameter symmetry is an essential issue in current studies of unconventional SC. A common approach to address the symmetry of the order parameter is through investigations of the SC gap, which is expected to have the same symmetry as the order parameter. While progress has been made for high-$`T_c`$ superconductors (HTSC), the identification of the gap symmetry remains an open question for most HF materials. The eventual identification of the gap symmetry in a HF compound is, however, not sufficient to identify the pairing mechanism. Additional elements are necessary and in the case of HF materials, it was suggested that spin fluctuations - either in the itinerant mathur98 ; saxena00  or localized limit as magnetic excitons SatoNat ; thalmeier02  \- may replace the phonons as mediators of the pairing.

In order to identify the gap symmetry and clarify its relationship to the pairing mechanism, selfconsistent solutions of the SC gap equations with physical momentum dependent pairing potentials and accurate band structures are unavoidable (cf. temmerman96 ; mazin99 ). Unfortunately, in the case of HF’s the situation is rather complex. In addition to the three-dimensionality, we must deal with several anisotropic bands that cross the Fermi level ($`E_F`$) producing numerous highly anisotropic Fermi surface (FS) sheets. As a consequence, no realistic selfconsistent calculations of SC have been achieved so far in HF materials.

Here we introduce a computational approach to multiband SC in a HF material, by directly combining relativistic band-structure calculations with a physically motivated procedure to solve efficiently and accurately the multiband BCS gap equation selfconsistently. The efficiency of our procedure allows a systematic study of the influence of the momentum structure of the pairing on the resulting gap symmetry in an anisotropic multiband system. We focus on UPd2Al3 which is a fascinating HF superconductor having a moderately large specific heat coefficient $`\gamma =140`$ mJ/mol K2, and a relatively high critical temperature $`T_c=2`$ K geibel91 . It orders antiferromagnetically below $`T_N=14.3`$ K with an ordered moment of 0.85 $`\mu _B`$/U-atom krimmel92 , which is large compared to the moments of other HF superconductors as, e.g., UPt3, which has a moment of only 0.03 $`\mu _B`$ joynt02 . A further anomalous feature is that the antiferromagnetic (AFM) order coexists with SC below 2 K. Coexistence of magnetism and SC was observed for other materials, e.g., containing $`4f`$ elements, but in those cases the magnetism is due to the localized $`4f`$ electrons far from $`E_F`$, whereas the SC is carried by itinerant electrons at $`E_F`$. Conversely, for UPd2Al3 most of the recent studies reveal that the SC, magnetic order, as well as HF behavior all involve the uranium $`5f`$ states knopfle96 ; bernhoeft00 .

Previous investigations revealed that UPd2Al3 can be classified as a spin singlet, BSC-type superconductor amato92 ; kyougaku93 ; huth00 . The appropriate starting point is therefore the coupled multiband BCS gap equation suhl59 , for $`T0`$:

$$\mathrm{\Delta }_n(𝒌)=\underset{n^{}}{}\underset{𝒌^{}}{}\frac{V_{nn^{}}(𝒌,𝒌^{})\mathrm{\Delta }_n^{}(𝒌^{})}{2\left[E_{n^{}𝒌^{}}^2+|\mathrm{\Delta }_n^{}(𝒌^{})|^2\right]^{1/2}},$$
(1)
where $`\mathrm{\Delta }_n`$ is the gap of band $`n`$, and $`E_n`$ is the corresponding singleparticle energy relative to $`E_F`$. $`V_{nn^{}}`$ is the pairing potential. The coupled multiband gap equation is at present too complicated to be solved numerically on the real FS of the material and with physical momentum-dependent pairing potentials. However it is a common experimental practice not to consider a gap symmetry defined separately for each band, but to work with a “global” gap symmetry valid for all bands, i.e., defined in the whole Brillouin zone (BZ) (see, e.g., joynt02 ; jourdan99 ; hessert97 ). Our goal is to compute selfconsistently such global gap symmetry. To achieve this goal, one could proceed as follows: solve for each individual band the singleband BCS gap equation, and subsequently, combine and interpolate these singleband gaps to a generalized gap $`\mathrm{\Delta }(𝒌)`$ defined in the whole BZ. This is precisely what we do by solving as an ansatz a modified gap equation

$$\mathrm{\Delta }(𝒌)=\underset{𝒌^{}}{}\frac{V(𝒌,𝒌^{})\mathrm{\Delta }(𝒌^{})}{2\left[G(𝒌^{})+|\mathrm{\Delta }(𝒌^{})|^2\right]^{1/2}},$$
(2)
with $`G(𝒌)(1/E_{n_1𝒌}^2+1/E_{n_2𝒌}^2+\mathrm{})^1`$. On the FS sheet of band $`n`$, $`G_𝒌`$ is equal to $`E_{n𝒌}^2`$, and thus $`\mathrm{\Delta }(𝒌)=\mathrm{\Delta }_n(𝒌)`$. Note that intraband as well as interband processes are taken into consideration. A simplification specific to UPd2Al3 has been implemented in Eq. (2) which could, however, be relaxed. Since all bands at $`E_F`$ have mainly $`5f`$ character knopfle96 , there is no need to discriminate different band dependencies in the pairing potential, which we thus assume to be identical for all $`n`$.

The energy dispersions $`E_n(𝒌)`$ were computed within the framework of density functional theory in the local spin-density approximation (LSDA). Knöpfle et al. knopfle96  demonstrated a very close agreement between the measured inada94  and calculated in this framework de Haas-van Alphen frequencies. Consequently, the FS of UPd2Al3 is accurately described by the LSDA energy dispersions. Since the relevant physics for SC happens in the vicinity of the FS, the LSDA energies provide the appropriate input for our investigation of the gap symmetry. We computed the LSDA energy bands of UPd2Al3 using the relativistic augmented-spherical-wave method williams79 . The resulting band structure of UPd2Al3 along characteristic symmetry lines is shown in Fig. 1 for the paramagnetic and AFM state. The FS resulting from our AFM bands consists of four types of sheets, and is practically identical to that computed previously knopfle96 , as is also the ordered AFM moment of 0.81 $`\mu _B`$, which agrees with the experimental moment of 0.85 $`\mu _B`$ krimmel92 .

For the pairing potential we consider here two categories of pairing kernels that are generally accepted and were shown to produce unconventional order parameters. The small-$`q`$ pairing potential, adopts at small wavevectors $`𝒌𝒌^{}`$ the following form in momentum space $`V(𝒌,𝒌^{})=`$ $`\frac{V}{𝒒_c^2+(𝒌𝒌^{})^2}+`$ $`\mu ^{}(𝒌𝒌^{})`$. This kernel is characterized by a smooth momentum cut-off $`𝒒_c`$ which selects the small-$`q`$ processes in the attractive part smallq1 ; Abrikosov ; smallq1a ; Weger ; Leggett . At larger wavevectors the repulsive Coulomb pseudopotential $`\mu ^{}(𝒌𝒌^{})`$ may prevail. This type of attractive interaction may be due to phonons if the system is close to instabilities and screening with short range Hubbard-like Coulomb terms is involved smallq1a . It has been claimed that this type of kernel may account for unconventional SC in HTSC smallq1 ; Abrikosov ; smallq1a ; Weger ; Leggett  and in other materials, including HF’s smallq1a . Agterberg et al. Agterberg  have recently suggested for HF superconductors a multipocket FS with an attractive intrapocket and repulsive interpocket potential. Such situation results naturally from a potential dominated by small-$`q`$ attractive pairing as the one considered here, if the FS contains multipockets separated in momentum space. We also considered the case of pairing mediated by spin fluctuations using a phenomenological Millis-Monien-Pines pairing potential millis90  which has the form $`V(𝒌,𝒌^{})=\frac{V}{𝒒_c^2+(𝒌𝒌^{}𝑸)^2}`$ where $`𝑸=\pm (0,0,\pi /2c)`$ in UPd2Al3 ($`c`$ is the $`c`$ axis lattice constant). The $`𝑸`$ value was verified by neutron scattering experiments bernhoeft98 . Pairing through spin fluctuations has been suggested for virtually all unconventional SC’s, including UPd2Al3 bernhoeft00 ; huth00 .

To obtain a selfconsistent solution of our modified gap equation with such momentum dependent kernels and the original LSDA bands we have used a Fast-Fourier-Transform technique. The problem is solved iteratively on a symmetric part of the BZ that we discretize with a $`128\times 128\times 128`$ momentum grid. For each point of our 3-D grid we have our LSDA energy bands as an input. Within our procedure the momentum space problem is fully resolved numerically without any simplification or bias on the resulting gap symmetry.

The accessible even parity gap states can posses $`s`$\- or $`d`$-wave symmetry. As UPd2Al3 and thus our LSDA bands obey the hexagonal $`D_{6h}`$ point group symmetry, the accessible gap states of $`d`$-wave symmetry that have nodes should transform according to the irreducible representations of the $`D_{6h}`$ group Yip  shown schematically in Fig. 2. In our calculations we used the small-$`q`$ phonon pairing potential with various parameter choices for both the paramagnetic and AFM energy bands and the spin-fluctuations pairing potential only for the AFM bands. An initial gap configuration is chosen randomly and the system converges within the iteration cycle towards the most favorable solution. Also, we adopted as initial gap each of the representations in Fig. 2 and tried if the system would converge towards the chosen configuration. Depending on the parameters in pairing kernel ($`𝒒_c`$, $`V`$, $`\mu ^{}`$), we can achieve as selfconsistent solution either a gap having $`s`$-wave or $`d`$-wave symmetry. Quite unexpectedly, in the latter case we find that the only accessible gap state with nodes in UPd2Al3 belongs to the irreducible representation $`A_{1g}`$. No other representation possessing nodes was accessible for all the parameters in both types of pairing kernels.

We show in Fig. 3 some examples of our selfconsistently computed gap functions in the plane $`\mathrm{H}\mathrm{A}\mathrm{H}`$, $`\mathrm{H}\mathrm{K}\mathrm{H}`$ which contains the $`z`$ axis (the $`\mathrm{A}\mathrm{\Gamma }\mathrm{A}`$ axis) and in the plane obtained by a $`\pi /6`$ or $`\pi /2`$ rotation around the $`z`$ axis (the plane $`\mathrm{L}\mathrm{A}\mathrm{L}`$, $`\mathrm{L}\mathrm{M}\mathrm{L}`$). All selfconsistent solutions shown in Fig. 3 have two lines of nodes perpendicular to the $`\mathrm{A}\mathrm{\Gamma }\mathrm{A}`$ axis, thus belonging in the $`A_{1g}`$ representation. To study the influence of the coexisting AFM order on SC we have made calculations using both paramagnetic and AFM bands. In both paramagnetic and AFM cases, the only solutions with gap nodes are of $`A_{1g}`$ type. We note that our results with the spin-fluctuations kernel confirm the model analyses performed by Huth et al. huth00  and Bernhoeft bernhoeft00 . In particular, Bernhoeft predicted for SC mediated by spin fluctuations in UPd2Al3 a characteristic symmetry property of the global gap, viz. $`\mathrm{\Delta }(𝒌)=\mathrm{\Delta }(𝒌+𝑸)`$, which, in its simplest form, would be fulfilled by a gap having the functional dependence $`\mathrm{\Delta }(𝒌)\mathrm{cos}(k_zc)`$. Our gap computed selfconsistently with the spin-fluctuation pairing kernel does obey this symmetry property, and the shape of the gap does correspond closely to $`\mathrm{cos}(k_zc)`$ (see Fig. 3). In addition, we find here that small-$`q`$ phonon pairing may lead to the same $`d`$-wave $`A_{1g}`$ state, demonstrating that there is not a one-to-one correspondence between the gap symmetry and a specific microscopic mechanism, although experiments suggest that spin degrees of freedom are likely involved in the pairing bernhoeft98 ; metoki98 ; SatoNat .

There is overwhelming experimental evidence that indeed UPd2Al3 has a gap with the $`A_{1g}`$ node structure. Recent tunnel measurements along the $`z`$ axis showed the absence of a node in this direction jourdan99 . However, the presence of nodes is definitely established for UPd2Al3, and since $`A_{1g}`$ is the only even parity gap with nodes which is nodeless along the $`z`$ direction (see Fig. 2), it was deduced a posteriori that the gap symmetry must be $`A_{1g}`$ type jourdan99 . In addition, the observation metoki98 ; bernhoeft98  of a spin-fluctuations peak below $`T_c`$ at $`(0,0,\pi /2c)`$ would be forbidden by the involved coherence factors unless the gap changes sign along the $`z`$ axis as in the $`A_{1g}`$ representation. Finally, measurements of the angular dependence of the critical field indicate two lines of nodes perpendicular to the $`z`$ axis hessert97  again suggesting the $`A_{1g}`$ representation. UPd2Al3 is one of the few HF superconductor for which such a clear picture of the nodal structure of the gap is obtained from the experiments. We consider the agreement of our results with the experiments as strong support of our calculations.

The surprising robustness of the $`A_{1g}`$ solution results from the following general rule: If a system must choose a gap symmetry with nodes because of the repulsive effective interaction at large wavevectors (short distances) it chooses the representation that has the minimum number of nodes as far as possible from the high-density areas. In fact, the system must maximize the condensation free energy and this is obtained when there is a gap in the high-density areas and the node (gapless) areas are kept minimal. Examining the paramagnetic bands of UPd2Al3 (Fig. 1b) we see that the high-density areas near the FS due to saddle points in the band dispersions are found essentially near the A point and near the H point. The $`A_{1g}`$ representation prevails because it is the only one without a node near the A point. In the case of the AFM bands (Fig. 1c), the saddle points of the bands near the FS are found essentially in the $`z=0`$ plane (near the $`\mathrm{\Gamma }`$ point, along the $`\mathrm{\Gamma }\mathrm{K}`$, $`\mathrm{K}\mathrm{M}`$ and $`\mathrm{M}\mathrm{\Gamma }`$ symmetry lines) and near the $`\mathrm{\Gamma }`$ point along $`\mathrm{\Gamma }\mathrm{A}^{}`$ ($`\mathrm{A}^{}=\mathrm{A}/2`$). The high-density areas in the $`z=0`$ plane exclude the $`B_{1g}`$, $`E_{1g}`$ and $`B_{2g}`$ representations which have a line node in the $`z=0`$ plane. From the remaining $`A_{1g}`$, $`E_{2g}`$ and $`A_{2g}`$ representations, $`A_{1g}`$ is the only one without a line of nodes parallel to the $`\mathrm{A}\mathrm{\Gamma }\mathrm{A}`$ axis which would cross the high-density areas at $`\mathrm{\Gamma }`$ and near $`\mathrm{\Gamma }`$ along $`\mathrm{\Gamma }\mathrm{A}^{}`$. Also, due to the AFM symmetry a high density occurs again at $`\mathrm{A}`$, as $`\mathrm{A}`$ is equivalent to $`\mathrm{\Gamma }`$. The node perpendicular to the $`\mathrm{\Gamma }\mathrm{A}`$ path in the $`A_{1g}`$ representation is close to $`\mathrm{A}^{}`$ and therefore does not cross the high-density areas near $`\mathrm{\Gamma }`$ and $`\mathrm{A}`$. Note that $`A_{2g}`$, $`B_{1g}`$ and $`B_{2g}`$ are also handicapped by the fact that they have more nodal areas.

To stress the generality of this argument we reconsidered the case of cuprate HTSC. Saddle points produce high-density areas in the vicinity of $`(0,\pi /a)`$ and symmetry related areas ($`a`$ is the basal-plane lattice constant). The $`d_{x^2y^2}`$ gap symmetry corresponds to nodes along the $`(\pi /a,\pi /a)`$ direction as far as possible from the high-density $`(0,\pm \pi /a)`$ and $`(\pm \pi /a,0)`$ areas. Using both types of pairing kernels as adopted for UPd2Al3 (now $`𝑸=(\pi /a,\pi /a)`$) we were never able to obtain a $`d_{xy}`$ solution for which the nodes cross the high-density $`(0,\pi /a)`$ areas no matter the details of the interaction.

In conclusion, we have proposed an efficient computational approach to the multiband gap equation. Our selfconsistent calculations of the gap in UPd2Al3 demonstrate that the only accessible gap symmetry with nodes transforms according to the $`A_{1g}`$ irreducible representation of the $`D_{6h}`$ point group, independent of whether the pairing potential is dominated by small-$`q`$ attractive processes involving phonons or by spin fluctuations. The robustness of the $`A_{1g}`$ representation is analyzed to be due to the presence of high-density regions of the relevant bands in the vicinity of the $`\mathrm{\Gamma }`$ and $`\mathrm{A}`$ points, that preclude node formation at these points. As a general rule we obtain that nodes must be as far as possible from high-density areas in the phase space.

We are grateful to H. Adrian, N. Bernhoeft, P. Fulde, M. Huth, M. Lang, P. Thalmeier, N. Sato and F. Steglich for illuminating discussions. We thank M. Huth for the figure of the irreducible representations of the $`D_{6h}`$ group.


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# Recent Results from the Wide Angle Search for Planets (WASP) Prototype

## 1. Introduction

Of the indirect methods, the use of transits is rapidly developing into a strong and viable means to detect extra-solar planets. A transit occurs when the apparent brightness of a star decreases temporarily due to an orbiting planet passing between the observer and the stellar disk. Since this can only be observed when the orbital plane is approximately aligned with the line of sight, this transit method clearly favours large planets orbiting their parent stars at small orbital radii (“hot Jupiters”). Hence, a large sample of stars must be monitored in order to detect transiting planets.

In this report, we briefly describe the data reduction methods and initial results from WASP0, a prototype wide-angle CCD camera currently being used to search for transiting extra-solar planet signatures.

## 2. Overview of WASP

WASP0 is a prototype for what is intended to become a “swarm” of WASPs whose primary aim is to detect transiting extra-solar planets. The WASP0 instrument is a wide-field (9-degree) 6.3cm aperture F/2.8 Nikon camera lens, Apogee 10 CCD detector (2Kx2K chip, 16-arcsec pixels) which was built by Don Pollaco at Queen’s University, Belfast. The camera was mounted piggy-back on a commercial 8-inch Celestron telescope during its observing run at La Palma, Canary Islands from 20th June until 20th August, 2000. It is currently mounted on a 10-inch Meade at Kryoneri, Greece.

## 3. Observations and Data Reduction

In order to monitor a sufficient number of stars for a successful planetary transit detection, a wide field needs to be combined with reasonably crowded star fields. Field stars towards Draco were regularly monitored for two months during the observations from La Palma in 2000. More recent observations from Greece have targeted the Hyades open cluster. During the first two months of WASP0 observations, nearly 150 Gbytes of data were obtained.

The data reduction pipeline currently being developed to reduce this dataset uses a modified version of the photometry program DoPHOT (Schechter, Mateo, & Saha 1993). The positions of the stars on each frame are “fixed” using a template image which reduces the number of PSF fit parameters from 7 to 5, thus decreasing processing time and increasing the quality of the photometry.

A transiting planet with $`rr_J`$ and $`M_{}<M_{}`$ may cause a 1-10% decrease in brightness of the star. WASP0 aims to achieve milli-mag photometry to unambiguously detect such effects. Signal-to-noise calculations (see Figure 1) suggest that WASP0 will achieve 1% rms accuracy in 60 minutes for 13th-14th magnitude stars. This of course depends upon the sky background, particularly associated with moonlight.

## 4. Preliminary Results

Figure 2 shows an RMS vs mag diagram for a single night of WASP0 data. The solid line indicates the theoretical noise limit with the $`\pm 1\sigma `$ range being shown by the dashed lines either side. The diagram contains 1500 stars from a $`500\times 500`$ sub-frame of 320 images with exposure times of 50 seconds. It can be seen that our present analysis of WASP0 images achieves the theoretical sky noise limited performance for differential photometry, reaching 1% rms accuracy at 11th magnitude.

A known transiting extra-solar planet around HD 209458 (Charbonneau et al. 2000; Henry et al. 2000) was observed using WASP0 at the predicted transit time of 8th August, 2000. The top-left panel of Figure 3 clearly shows the characteristic dip in the HD 209458 lightcurve due to the planetary transit. The WASP0 data also contains a large collection of variable star lightcurves. Shown in Figure 3 are three variables from the same data.

## 5. Further Calibrations

Cheap commercial CCD cameras may be used to detect extra-solar planetary transits as long as systematic errors are treated with care. By using thousands of lightcurves of constant stars available in the fields, the systematic errors may be pushed below a milli-magnitude.

The adequate addressing of wide-field issues such as position dependent airmass and vignetting is vital to achieve the required photometric precision. Many of these factors are yet to be dealt with in this data, including the construction of a PSF model which better matches the undersampled stellar profiles. Star images with 1.7-pixel FWHM appear 4% brighter when centred on a CCD pixel than when centred at the corner between 4 pixels. The inclusion of an astrometric fit to fix star positions and correct for field distortions is also being implemented.

## 6. Summary and Future Work

The preliminary analysis of WASP0 data presented here demonstrates that this instrument is able to achieve the necessary precision required to detect transit events due to extra-solar planets. Further calibrations and refinement of the PSF model are needed to determine if WASP0 is able to detect even smaller photometric deviations. This prototype has successfully served as a proof-of-concept for SuperWASP. Further details on the SuperWASP project are available in a separate paper by Street et al. (2002) in this volume.

## References

Charbonneau, D., et al., 2000, ApJ, 529, L45

Henry, G.W., et al., 2000, ApJ, 529, L41

Schechter, P.L., Mateo, M., Saha, A., 1993, PASP, 105, 1342

Street, R.A., et al., 2002, these proceedings


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# ITEP-LAT/2002-14 5 September, 2002 Geometry of percolating monopole clusters Talk presented by P.Yu. B. at Lattice 2002, Boston

## 1 INTRODUCTION

The monopole condensation is one of the most favored mechanisms of the confinement, for review and references see . Still, there remain important unresolved questions concerning this mechanism. The main point is that the definition of the monopoles, which are Abelian in nature, is not unique within a non-Abelian theory. From pure phenomenological point of view the monopoles defined within the Maximal Abelian Projection (MAP) seem to be most successful.

Monopoles within a particular gauge would not have been of much use if it were not so that they possess remarkable $`SU(2)`$ invariant properties. In particular, the density of monopoles in the percolating cluster scales as a physical quantity of dimension $`d=3`$ (see  and references therein). It is worth emphasizing that apart from the percolating cluster that fills in the whole of the lattice  there exist also finite-size clusters. The percolating cluster is responsible for the confinement and we will concentrate here on its properties.

A further and dramatic evidence for the reality of the MAP monopoles comes from measurements of the full, non-Abelian action associated with the monopoles, see  and references therein. Namely, it turned out that at presently available lattices the action is large and ultraviolet divergent:

$$S_{mon}=c_{action}(L/a),$$
(1)
where $`c_{action}`$ is a constant, $`L`$ is the length of the monopole trajectory and $`a`$ is the lattice spacing. Moreover, the $`const`$ in Eq. (1) is close to $`\mathrm{ln}7`$ which determines the entropy factor. It is well known that the physical mass, entering the propagator is proportional to the difference

$$m_{phys}^2a\left(c_{action}\mathrm{ln}7\right)/a.$$
(2)
The two terms in the r.h.s. of Eq. (2) cancel each other to a great extent and one can say that monopoles are fine-tuned .

These observation imply that at presently available lattices the monopoles appear not as extended field configurations but rather as geometrical, point-like objects. Moreover, the monopoles are always observed as (closed) trajectory. Therefore the use of the language of the polymer approach to field theory, or of quantum geometry (see, e.g., ) is quite natural.

Below, we present results of measurements of the geometrical characteristics of the monopole trajectories belonging to the percolating cluster. In more detail, the percolating cluster consists of segments of trajectories connecting crossings. We measure, in particular, the average length of the segments and average Euclidean distance between the crossings, the average value of the crossings per unit of 4-volume. In all these cases we observe simple scaling properties which confirm the reality of the MAP monopoles as of physical objects.

## 2 MEASUREMENTS

We study the geometry and scaling properties of the monopole trajectories obtained in the maximal Abelian projection of $`SU(2)`$ lattice gauge theory. To fix the abelian projection we use the simulated annealing algorithm . We study monopoles on symmetric, $`L^4`$, lattices ($`16L24`$) for 7 values of $`\beta `$. The size of the lattice, $`L`$, the coupling, $`\beta `$, and the number of the independent gauge field configurations, $`N`$, is listed in Table 1. To fix the physical scale we use $`\sqrt{\sigma }=440Mev`$.

In Section 3 we study the geometrical properties of the monopole trajectories, in Section 4 we discuss the scaling properties of various physical quantities related to monopole trajectories.

## 3 LONG-RANGE CORRELATION

The monopole trajectory is constructed from the links on the dual lattice. It is made from segments (the trajectories between crossings) and crossings of the trajectories. Now we show that the monopole trajectory is not a random walk. Consider the correlation of the direction of the link $`C_1`$ which form the monopole current with the direction of some “initial” link $`C_0`$. The considered link is at the distance $`l`$ along the monopole trajectory from the initial link. The direction $`C_1`$ can be the same as $`C_0`$, the opposite, or other (neither the same nor the opposite). In our normalization all three correlations are equal to unity for random walk if $`l0`$ (for $`l=0`$ the opposite direction is forbidden). In Fig. 1 we show the correlations of the directions for $`\beta =2.6`$ on the lattice $`28^4`$.

It is seen that the monopole trajectory has a ”long memory”. Even for links separated by 17 lattice steps from the initial link the most probable direction is the same as the direction of the initial link.

## 4 SCALING PROPERTIES

The average length of the segment of the monopole trajectory between crossings $`<l>`$ scales, see from Fig. 2.

Figure 2. $`<l>`$ vs. lattice spacing.

Figure 3. $`<d>`$ vs. lattice spacing.

Numerically, $`<l>1.6fm`$ if we average the data for $`\beta >2.4`$. This scaling behavior confirms strongly the fine tuning of the action and entropy factors, see discussion following Eq. (2).

The data on the average Euclidean distance $`<d>`$ between crossings are presented in Fig. 3.

The violations of the scaling are much more substantial in this case. Still they can be approximated by a correction linear in the lattice spacing $`a`$.

Figure 4. Number of crossings per unit physical volume vs. lattice spacing.

Finally, we found that the number of the crossings of the monopole trajectories per unit physical volume seems to scale as it is seen from Fig. 4. The average $`<N_{cross}>/L^4\sigma ^20.4`$ corresponds to approximately 10 crossings per hypercube $`1fm^4`$. This quantity is probably related to $`\varphi ^4`$ constant in the effective monopole lagrangian, $`\varphi `$ is the monopole field.

## ACKNOWLEDGEMENTS

The authors are grateful to V. G. Bornyakov, M. N. Chernodub and F. V. Gubarev for useful discussions. M. I. P. is partially supported by grants RFBR 02-02-17308, RFBR 01-02-117456, RFBR 00-15-96-786, INTAS-00-00111, and CRDF award RPI-2364-MO-02. P. Yu. B. is partially supported by grants RFBR 02-02-17308 and CDRF award MO-011-0. V.I.Z. is partially supported by grant INTAS-00-00111 and DFG program ”From lattice to hadron phenomenology”.


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# High-𝑝_𝑇 𝜋⁰ suppression in Au+Au collisions at √𝑠_"NN" = 200 GeV.

## 1 Introduction

One of the primary goals of the PHENIX experiment at BNL RHIC is the measurement of hadron spectra out to large transverse momentum ($`p_T`$) in high-energy heavy-ion (HI) collisions. High-$`p_T`$ particles result from the fragmentation of quarks and gluons produced in large $`Q^2`$ parton-parton scattering processes during the earliest stages of a HI collision and provide direct signatures of the partonic phase of the reaction. Interestingly, hard scattering multiplicities can be quantitatively compared (after scaling with the number of binary nucleon-nucleon, $`NN`$, inelastic collisions $`N_{coll}`$) to: (i) baseline “vacuum” ($`pp`$) and “cold medium” ($`pA`$) data, and (ii) perturbative QCD predictions. In both cases, any departure (deficit or excess) from the “expected” results provides information on the strongly interacting hot and dense medium created in the reaction. One of the most intriguing results from the first RHIC run was the suppressed yield of moderately high-$`p_T`$ $`\pi ^0`$ ($`p_T`$ 1.5 - 4.0 GeV/c) in central Au+Au collisions at $`\sqrt{s_{\text{NN}}}`$ = 130 GeV with respect to the scaled $`pp`$ extrapolation . Such a suppression is in qualitative agreement with theoretical predictions of parton energy loss effects (“jet quenching”) in an opaque medium, the amount of energy loss being proportional to the reached gluon density .

## 2 Experimental setup and data analysis

During the 2001-2002 RHIC run, the full PHENIX Electromagnetic Calorimeter EMCal was instrumented providing a solid angle coverage of approximately $`\mathrm{\Delta }\eta =0.7`$ and $`\mathrm{\Delta }\varphi =\pi `$. The integrated luminosity of $`\sqrt{s_{\text{NN}}}`$ = 200 GeV Au+Au collisions was about 25 $`\mu `$b-1 and the collected neutral pion statistics was a factor of $`10^2`$ larger than in Run-1, allowing the exploration of the $`\pi ^0`$ spectra up to much larger values in $`p_T`$ and for finer centrality classes. PHENIX also measured the $`\pi ^0`$ spectrum in $`pp`$ collisions at the same $`\sqrt{s}`$ . The combination of full acceptance, high statistics, and the measurement of $`pp`$ data in the same detector permits a very precise study of the high-$`p_T`$ $`\pi ^0`$ suppression at 200 GeV.

The data presented in this analysis correspond to pions from 30$`M`$ $`AuAu`$ “minimum bias” events with vertex position $`|z|<`$ 30 cm. The PHENIX EMCal consists of 4 lead-scintillator (PbSc) sectors (2592 towers per sector with 5.25$`\times `$5.25$`\times `$37.0 cm3 size) in the west central arm plus 2 more sectors in the east one, and 2 lead-glass (PbGl) sectors (4608 towers of 4.0$`\times `$4.0$`\times `$40.0 cm3) in the east arm. The large radial distance of the calorimeter to the interaction region, of $``$5 m, keeps the detector occupancy reasonably low ($`<`$15%) even in the highest multiplicity events of HI collisions at RHIC. Event centrality is determined by correlating the charge and energy measured in two global detector systems: the Beam-Beam Counters and the Zero Degree Calorimeters. Neutral pions are reconstructed through an invariant mass analysis of $`\gamma `$ pairs detected in the 8 active EMCal sectors. The raw $`\pi ^0`$ spectra are then corrected for geometric acceptance and (multiplicity-dependent) reconstruction and efficiency losses. The corrections were determined embedding 2$`M`$ simulated $`\pi ^0`$ into real events. The final systematic errors in the fully corrected spectra are of the order of $`\pm `$25%. Two independent analyses were carried out for the PbSc (shown here) and PbGl calorimeters yielding consistent results within the overall systematic error.

## 3 Results

Figure 1 shows the resulting $`\pi ^0`$ $`p_T`$ distributions measured for 70-80% peripheral (left) and for 0-10% central (right) $`AuAu`$ collisions, compared to the $`\pi ^0`$ yield measured in $`pp`$

collisions  scaled by the corresponding number of binary collisions given by a Glauber model calculation: $`N_{coll}(7080\%)`$ = 12.3 $`\pm `$ 4.0, and $`N_{coll}(010\%)`$ = 975 $`\pm `$ 94 respectively. Whereas $`\pi ^0`$ production in peripheral reactions is consistent with the point-like scaling expectation, the spectrum from the most central reactions is clearly suppressed (by a factor $``$2.5 at $`p_T`$ 2 GeV/c increasing up to a factor $``$6 at $`p_T`$ 8 GeV/c). A complementary way to depict such a suppression is using the nuclear modification factor

$$R_{AA}(p_T)=\frac{d^2N_{AA}^{\pi ^0}/d\eta dp_T}{N_{coll}d^2N_{pp}^{\pi ^0}/d\eta dp_T},$$
(1)
which quantifies the deviation of the $`\pi ^0`$ yield in $`AA`$ collisions with respect to the $`pp`$ behaviour (i.e. with respect to the absence of nuclear-medium effects) in terms of suppression or enhancement ($`R_{AA}`$ smaller or larger than unity, respectively). Figure 2a shows the $`p_T`$ dependence of $`R_{AA}`$ for $`\pi ^0`$ emitted in 0-10% central $`AuAu`$ reactions at two center-of-mass energies: 200 GeV (circles) and 130 GeV  (stars). Three interesting conclusions can be extracted from this plot above111For $`p_T<`$ 2 GeV/c, $`R_{AA}`$ is below unity in all cases since the bulk of particle production is due to soft processes which scale with the number of participant nucleons ($`N_{part}`$) rather than with $`N_{coll}`$. $`p_T`$ = 2 GeV/c:

1. The $`R_{AA}`$ values at 200 GeV and 130 GeV are compatible (within their corresponding systematic errors) and clearly below unity: $`R_{AA}`$(2 GeV/c) $``$ 0.4 gradually decreasing down to $`R_{AA}`$(8 GeV/c) $``$ 0.16 for the highest $`\sqrt{s}`$.
2. The low $`R_{AA}`$ values measured at RHIC are clearly at variance with the high-$`p_T`$ hadron production enhancement ($`R_{AA}>`$1) observed at CERN-SPS energies (WA98 data) : No “Cronin effect”  is observed.
3. The trend of $`R_{AA}`$ below unity in the range $`p_T=28`$ GeV/c (corresponding to parton fractional momenta $`x=2p_T/\sqrt{s}0.020.1`$) seems to be inconsistent with initial-state nuclear effects (“shadowing” of the $`Au`$ parton distribution function). Indeed, shadowing is known  to decrease for larger $`x`$ (turning into “anti-shadowing” above $`x`$ 0.1), whereas $`R_{AA}`$ consistenly diminishes for larger $`p_T`$ values.

The same quenching is evident in the nuclear modification factor constructed not from the ratio of $`AuAu`$ to $`pp`$ pions but from the ratio of central to peripheral $`AuAu`$ $`\pi ^0`$ spectra (scaled by their corresponding centrality-dependent $`N_{coll}`$). Such $`R_{AA}`$ (see fig. 5 of S. Mioduszewski contribution ), -which have part of the systematic errors on the spectra cancelled out-, are also well below one in central collisions. Finally, fig. 2b shows the evolution of the $`\pi ^0`$ suppression at three fixed $`p_T`$ bins ($`p_T`$= 2.2, 4.2 and 6.2 GeV/c) as a function of the reaction centrality. The transition from the binary-scaling behaviour apparent in the peripheral region ($`R_{AA}`$ 1, centrality class $`>`$ 70%) to the highly suppressed central region is gradual and seems to occur over the 50-70% centrality bin (the systematic uncertainty in $`R_{AA}`$, not shown in this plot, is of the order of $``$20%).

## 4 Conclusions

Transverse momentum spectra of neutral pions have been measured at mid-rapidity by the PHENIX EMCal up to $`p_T`$ = 8 GeV/c for 9 different centrality classes from 30$`M`$ Au+Au “minimum bias” events at $`\sqrt{s_{\text{NN}}}`$ = 200 GeV. The spectral shape and invariant yield of peripheral reactions are consistent with that of $`pp`$ collisions scaled by the number of inelastic $`NN`$ collisions. Central yields, on the other hand, are significantly lower than peripheral $`AuAu`$ and $`pp`$ binary-scaled extrapolations, in agreement with the results found at $`\sqrt{s_{\text{NN}}}`$ = 130 GeV. The observed quenching sets in over the 50-70% centrality class and increases with $`p_T`$ and centrality, being as high as a factor 6 at $`p_T`$ = 8 GeV/c in the top 10% central collisions. For these collisions, the nuclear modification factor $`R_{AA}`$ is systematically well below one and decreases gradually with $`p_T`$, at variance with the common initial-state “phenomenology”: (i) no “Cronin enhancement” is observed, and (ii) the growing suppression with $`p_T`$ seems inconsistent with the decreasing dependence of “shadowing” on $`x`$. Since initial-state nuclear effects seem not determinant, final-state medium effects appear as a promising explanation for the observed high-$`p_T`$ pion deficit.


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# References

PACS numbers: 36.40.Qv, 71.15.Nc, 71.15.Pd.

Metastable spin-polarized carbon clusters C8 and their ensembles

A. A. Izmalkov, L. A. Openov

Moscow Engineering Physics Institute (State University),

Kashirskoe sh. 31, Moscow 115409, Russia

> Results of tight-binding calculations on metastable spin-polarized carbon clusters C8 (prismanes) are presented. It is shown that those clusters can form ensembles due to intercluster bonding. The binding energy of a given metastable configuration decreases monotonously with the total spin $`S`$, while the activation energy for the decay of a metastable state has distinct maxima as a function of $`S`$. For specific values of $`S`$, the dynamical stability of spin-polarized ensembles of prismanes appears to be higher than that of an isolated prismane, pointing to a possibility of existence of ”cluster matter” composed of spin-polarized clusters C8.

1. Introduction

Carbon is a chemical element with a great number of unique properties. In particular, carbon is known by its polymorphism. Due to its ability to exist in different valence states, carbon can form a rich variety of compounds, including diamond, graphite, carbyne, etc. In the field of nanostructures, cage-like fullerenes (C60 etc. ) attract much attention due to their both practical and fundamental importance. Recently, the cage-like cluster C20 was synthesized . This cluster is the smallest possible fullerenes cage consisting of 12 pentagons. First-principle calculations  point to a possibility of synthesis of condensed C20 phases with three-dimensional covalent networks.

In recent numerical simulations of small carbon clusters, a possible existence of another cage-like cluster C8 (prismane) was suggested theoretically . Prismane was predicted to have the shape of a six-atom triangular prism with two excess atoms above and below its bases, see Fig.1. There is a good reason to believe that prismane C8 is the smallest possible three-dimensional carbon cluster. Prismane is the metastable cluster. Its binding energy $`E_b`$ (defined as $`E_b(N)=NE(1)E(N)`$, where $`E(N)`$ is the total energy of an $`N`$-atom cluster, $`E(1)`$ is the energy of an isolated carbon atom) was calculated to be 5.1 eV/atom , i.e., 0.45 eV/atom lower than the binding energy of the stable one-dimensional eight-atom cluster and 2.3 eV/atom lower than the binding energy of the bulk graphite or diamond. It is essential, however, that the calculated value of the lowest energy barrier that prevents the prismane from decay into the stable or another metastable atomic configurations with greater values of $`E_b`$ appears to be rather high, about $`0.44`$ eV , resulting in a rather long lifetime of the prismane even at room temperature. Hence, it is likely that this cluster may be observed experimentally.

Since the prismane had been predicted , the bonding between prismanes was studied and several configurations in which prismanes form metastable ensembles were found . In those ensembles, the inter-prismane bonds are rather strong, so that one could expect prismanes C8 to form a covalent solid. However, the stability (and hence, the lifetime) of the prismane-based ensembles was shown to decrease strongly with the number of prismanes in the ensemble.

Until now, theoretical studies of prismanes and their ensembles were restricted to the non-polarized case, i.e., the total spin $`S`$ of the systems under consideration was assumed to be zero . Meanwhile, the polarization of small species of substance (including molecules and clusters) can increase the stability of the system and/or result in the formation of new metastable configurations. For example, two helium atoms, being in the ground state with $`S=0`$ each, do not form the covalently bound molecule He2, while the existence of metastable long-lived molecule He$`{}_{}{}^{}{}_{2}{}^{}`$ in the excited state with $`S=1`$ has been demonstrated both theoretically  and experimentally . In general, one can expect that the binding energy of the system composed of nonmagnetic atoms decreases with $`S`$, and hence spin-polarized clusters and their ensembles can be considered as candidates to the so called high energy density materials (HEDM). The question is whether the lifetimes of such systems are long enough for they could be synthesized, investigated and used in practice. So, the study of metastable spin-polarized atomic configurations is of great fundamental interest and practical importance.

In this paper, we extend our previous studies to the case of spin-polarized prismanes C8 and their ensembles. We show that metastable prismane-like carbon clusters with $`S0`$ can exist and form ensembles due to intercluster bonding. The binding energies and the activation energies for the decay of metastable states are calculated as functions of $`S`$ for an isolated prismane and different arrangements of prismanes in the ensembles.

2. Computational details

The search for metastable configurations of prismane-like carbon clusters and their ensembles with different spins $`S`$ was carried out by means of structural relaxation technique. Starting with a particular atomic arrangement, all atoms were allowed to displace step by step in the directions of interatomic forces, atomic velocities being terminated at each step. The forces were determined via calculation of the total energy of the system (or, equivalently, the binding energy) making use of a transferable tight-binding potential  that had been proven to reproduce accurately the energy-versus-volume diagram of carbon polytypes and to give a good description of both small clusters and bulk structures of carbon . This potential has been used for simulations of metastable prismane-like structures with $`S=0`$ in our previous works . The numerical technique employed is not as sophisticated and time-consuming as ab initio ones and allows for molecular dynamics simulations of rather large systems for a relatively long time.

Depending on the choice of initial configuration, the resulting atomic arrangement corresponds to either global or local minimum of the total energy as a function of atomic coordinates for a given number of atoms in the system (stable and metastable states, respectively). We were interested in metastable states separated from the stable and/or other low-lying metastable configurations by the energy barriers. An important characteristic of a metastable configuration is the activation energy $`E_a`$ for its decay. For a given temperature $`T`$, the value of $`E_a`$ determines the probability of the system decay in a unit of time,

$$W\mathrm{exp}\left(E_a/k_BT\right),$$
(1)
and hence the lifetime $`\tau `$ of a particular metastable state is

$$\tau \tau _0\mathrm{exp}\left(E_a/k_BT\right),$$
(2)
where $`k_B`$ is the Boltzmann constant, $`\tau _0`$ is a characteristic time of the order of an oscillation period of the system ($`10^{13}`$ s for the C8 clusters and their small ensembles).

The lifetimes $`\tau `$ at different temperatures were calculated directly by molecular dynamics simulation of thermally isolated systems. Since the cluster decay is probabilistic in nature, we accumulated a great statistics ($`30÷100`$ trials) in order to get a reliable estimate of the value of $`E_a`$ through fitting the results obtained to Eq. (2).

3. Results and discussion

To find three-dimensional spin-polarized prismane-like configurations of eight carbon atoms, we made use of the non-polarized prismane structure  as an initial atomic arrangement in the structural relaxation procedure. We have found three-dimensional metastable C8 configurations for $`S=1÷7`$, while for $`S>7`$ all relaxed structures appeared to be either one- or two-dimensional. Metastable configurations can be subdivided into ”nondistorted” ($`S=0,4,7`$) and ”distorted” ($`S=1,2,3,5,6`$) ones. The structure of nondistorted prismanes is characterized by three different bond lengths $`a`$, $`b`$, $`c`$ (symmetrical configuration), see Fig.1. In distorted prismanes, the bond lengths are slightly scattered around those three characteristic lengths, see Fig.2. From Fig.2 one can see that the values of $`a`$, $`b`$, and $`c`$ (or their average values for distorted configurations) increase with $`S`$, so that the cluster volume increases with $`S`$.

The binding energy $`E_b`$ of spin-polarized prismanes strongly decreases with $`S`$ from $`E_b=5.1`$ eV/atom at $`S=0`$ down to $`E_b=2.1`$ eV/atom at $`S=7`$, see the lower curve in Fig.3. Hence, the energy $`E_{acc}`$ accumulated in metastable prismanes increases considerably and exceeds 5 eV/atom at $`S=7`$ (here $`E_{acc}=E_b^{graphite}E_b`$, where $`E_b^{graphite}=7.4`$ eV/atom is the binding energy of graphite or diamond, the most stable carbon structures that are characterized by the maximum value of $`E_b`$ per atom). Such an energy could be released upon fusion of a large number of prismanes into the bulk specimen with the graphite structure, accompanying by the spin-depolarization transition (i.e., the reduction of the total spin down to $`S=0`$).

Fig.4 shows the dependence of activation energy $`E_a`$ for the decay of metastable spin-polarized prismane C8 versus the total spin $`S`$. One can see that the value of $`E_a`$ is maximum, $`E_a=(0.84\pm 0.05)`$ eV, for the non-polarized prismane C8 with $`S=0`$. An estimate of the lifetime $`\tau `$ making use of Eq. (2) gives $`\tau 1`$ s at $`T=273`$ K (see also Ref. ), the value of $`\tau `$ being increased exponentially with decreasing $`T`$. For spin-polarized C8 configurations, the value of $`E_a`$ is $`4÷12`$ times lower than that for $`S=0`$. Note that the dependence of $`E_a`$ on $`S`$ in the range $`S=1÷7`$ is nonmonotonous and has local maxima at $`S=4`$ and $`S=7`$.

In attempts to get a physical insight into the nonmonotonous dependence of $`E_a`$ versus $`S`$, we have calculated the difference $`\mathrm{\Delta }=E_{LUMO}E_{HOMO}`$ between the energies of the lowest unoccupied and the highest occupied molecular orbitals as a function of $`S`$. The results are shown in Fig.5. One can see that the curve $`\mathrm{\Delta }(S)`$ has maxima at $`S=`$ 0, 4, and 7, in accordance with higher values of $`E_a`$ for those values of $`S`$, see Fig.4.

Now we turn to small ensembles composed of spin-polarized prismanes C8. We have studied various arrangements of two prismanes C8 with respect to each other and found four different metastable configurations (C8)2. They are shown in Fig.6. In configuration A, the intercluster bonding occurs via ”top atoms”, so that there is a single inter-cluster bond. In configurations B and C, there are two inter-cluster bonds between ”edge atoms”, while in configuration D, there are four inter-cluster bonds (the rectangular facets of the prismanes are parallel). Note that prismanes in the ensembles (C8)2 preserve their overall original shape, they do not merge into a new cluster C16 and survive as the ”building blocks” of the ensembles.

For either of four configurations (C8)2 shown in Fig.6, we have restricted our studies to the range $`S=0÷10`$. We have found that the metastable configuration A exists at all values of $`S=0÷10`$, while the configurations B, C, and D are metastable, respectively, at $`S=`$ 0 and 7; 6 and 7; 8 and 9 only. The binding energy $`E_b`$ of (C8)2 ensembles monotonously decreases with $`S`$ from $`E_b=5.2`$ eV/atom at $`S=0`$ down to $`E_b=3.4`$ eV/atom at $`S=10`$, see the middle curve in Fig.3. The value of $`E_b`$ at a given $`S`$ is almost the same in different metastable configurations (C8)2, if any.

Although at $`S0`$ the curve $`E_b(S)`$ for the ensembles (C8)2 lies well above that for the prismane C8, see Fig.3, a close inspection of those curves shows that the binding energy $`E_b(2S)`$ of an ensemble (C8)2 composed of two prismanes C8 with the spin $`S`$ each is almost the same as the binding energy $`E_b(S)`$ of an isolated prismane C8 with the spin $`S`$, being higher by just $`(0.1÷0.2)`$ eV/atom for all values of $`S`$ considered. Hence, the energy $`E_{acc}=E_b^{graphite}E_b`$ accumulated in two metastable prismanes C8 changes insignificantly upon formation of the ensemble (C8)2. A small increase in $`E_b`$ by $`(0.1÷0.2)`$ eV/atom is due to appearance of new covalent bonds between two prismanes C8 and, as a consequence, the decrease of the total energy of the system. The bond energy is about 1 eV/bond.

In contrast to the prismane C8, the activation energy $`E_a`$ for the decay of the ensemble (C8)2 in configuration A as a function of $`S`$ has a broad maximum, $`E_a=(0.35\pm 0.05)`$ eV, at $`S=6÷8`$, while the value of $`E_a`$ for the non-polarized ensemble (C8)2 with $`S=0`$ is very low, $`E_a0.03`$ eV, see Fig.7. (We recall that in the prismane C8, the maximum of the $`E_a(S)`$ curve is at $`S=0`$). For other metastable (C8)2 configurations shown in Fig.6, the value of $`E_a`$ equals to $`(0.83\pm 0.12)`$ eV and $`(0.12\pm 0.03)`$ eV for configuration B with $`S=`$ 0 and 7 respectively; $`(0.03\pm 0.005)`$ eV and $`(0.29\pm 0.03)`$ eV for configuration C with $`S=`$ 6 and 7 respectively; $`(0.1\pm 0.03)`$ eV and $`(0.07\pm 0.01)`$ eV for configuration D with $`S=`$ 8 and 9 respectively. It is worth noting that several spin-polarized configurations (C8)2 with specific values of $`S`$ appear to be more stable than constituting spin-polarized prismanes C8, c.f. Figs. 4 and 7.

We have also studied the metastability of quasi-one-dimensional spin-polarized ensembles (C8)3 formed upon attachment of a third prismane C8 to the ensemble (C8)2 in configuration A, see Fig.8. We have restricted ourselves to the range $`S=0÷16`$. We have found that the metastable configuration (C8)3 exists at all values of $`S`$ in this range. The binding energy $`E_b`$ of the (C8)3 ensemble monotonously decreases with $`S`$ from $`E_b=5.3`$ eV/atom at $`S=0`$ down to $`E_b=3.3`$ eV/atom at $`S=16`$, see the upper curve in Fig.3. From Fig.3 one can find that the binding energy $`E_b(3S)`$ of an ensemble (C8)3 composed of three prismanes C8 with the spin $`S`$ each exceeds the binding energy $`E_b(S)`$ of an isolated prismane C8 with the spin $`S`$ by $`0.2`$ eV/atom for all values of $`S`$ in the range $`S=1÷5`$. Hence, an increase in the number $`m`$ of prismanes in a metastable spin-polarized ensemble (C8)m leaves the energy $`E_{acc}=E_b^{graphite}E_b`$ accumulated in the ensemble almost unchanged.

The shape of the curve $`E_a(S)`$ for the ensemble (C8)3 is similar to that for the ensemble (C8)2, see Fig.7. Note, however, that the maximum of $`E_a(S)`$ for the ensemble (C8)3 is shifted to greater values of $`S=`$ 9, 10 and is higher by $`0.1`$ eV than in the case of the ensemble (C8)2. So, the stability (and hence, the lifetime) of the system increases with the number of prismanes in the ensemble.

Fig.9 shows the activation energy $`E_a`$ versus the difference $`\mathrm{\Delta }=E_{LUMO}E_{HOMO}`$ between the energies of the lowest unoccupied and the highest occupied molecular orbitals for all metastable configurations considered in this work. One can see the overall increase of $`E_a`$ with $`\mathrm{\Delta }`$. Such a correlation between $`E_a`$ and $`\mathrm{\Delta }`$ indicates that the nonmonotonous dependence of $`E_a`$ on $`S`$ stems from the nonmonotonous dependence of $`\mathrm{\Delta }`$ on $`S`$.

4. Conclusions

We have numerically examined a possibility of existence of a spin-polarized cage-like metastable carbon cluster prismane C8 and small ensembles composed of those clusters. We have shown by molecular dynamics simulations that the activation energy $`E_a`$ for the decay of a metastable configuration is a nonmonotonous function of the total spin $`S`$ of the system and has maxima at certain values of $`S`$. The most stable structures are characterized by the large energy gap between the lowest unoccupied and the highest occupied molecular orbitals. The maximum value of $`E_a`$ increases with the number of prismanes in the ensemble, pointing to a possibility of existence of ”cluster matter” composed of spin-polarized clusters C8. The metastable ensembles of prismanes C8 accumulate a great amount of energy (several eV/atom) that may be released upon fusion of a large number of prismanes into the bulk specimen. Hence, such ensembles can be considered as candidates to the high energy density materials (HEDM). The role of spin-flip processes for the stability of spin-polarized cluster configurations needs further consideration.

Acknowledgments

We are grateful to V. F. Elesin and N. N. Degtyarenko for valuable discussions and A. I. Podlivaev for the help in numerical calculations. The work was supported by the CRDF (project ”Basic studies of matter in extreme states”) and by the Russian Federal Program ”Integration” (project No A0133).

Figure captions

Fig.1. Metastable prismane C8. For $`S`$ = 0, 4, and 7 the prismane structure is characterized by three different bond lengths $`a`$=AE=BF=CG, $`b`$=AD=BD=CD=EH=FH=GH, and $`c`$=AB=AC=BC=EF=EG=FG (symmetrical configuration). For other values of $`S`$, the prismane is slightly distorted, see text and Fig.2 for details. $`a=1.28`$ Å, $`b=1.47`$ Å, $`c=2.31`$ Å for $`S=0`$.

Fig.2. Bond lengths $`a`$ (circles), $`b`$ (triangles), and $`c`$ (squares) of metastable prismane configurations versus the total spin $`S`$, see Fig.1 for the definition of $`a,b,c`$. For the distorted configurations with $`S=1,2,3,5,6`$ there are more than three different bond lengths, i.e., some of equalities AE=BF=CG, AD=BD=CD=EH=FH=GH, AB=AC=BC=EF=EG=FG are violated.

Fig.3. Binding energy $`E_b`$ of the metastable prismane C8 (closed circles), see Fig.1, the metastable ensembles (C8)2 in configurations A (closed triangles), B (open circles), C (open squares), D (open triangles), see Fig.6, and the metastable ensemble (C8)3 (closed squares), see Fig.8 versus the total spin $`S`$ of the system. Lines are the guides to the eye.

Fig.4. Activation energy $`E_a`$ for the decay of the metastable prismane C8 versus the total spin $`S`$. Line is the guide to the eye.

Fig.5. The difference $`\mathrm{\Delta }=E_{LUMO}E_{HOMO}`$ between the energies of the lowest unoccupied and the highest occupied molecular orbitals of the metastable prismane C8 versus the total spin $`S`$. Line is the guide to the eye.

Fig.6. Four different configurations (A, B, C, D) of metastable ensembles (C8)2.

Fig.7. Activation energy $`E_a`$ for the decay of the metastable ensemble (C8)2 in configuration A (circles), see Fig.6a, and quasi-one-dimensional ensemble (C8)3 (triangles), see Fig.8, versus the total spin $`S`$ of the system. Lines are the guides to the eye. Two values of $`E_a`$ of the ensemble (C8)2 at $`S=1`$ correspond to two basically different paths of the ensemble decay.

Fig.8. Quasi-one-dimensional metastable ensemble (C8)3.

Fig.9. Activation energy $`E_a`$ for the decay of metastable spin-polarized configurations versus the difference $`\mathrm{\Delta }=E_{LUMO}E_{HOMO}`$ between the energies of the lowest unoccupied and the highest occupied molecular orbitals for the metastable prismane C8 (closed circles), the metastable ensembles (C8)2 in configurations A (closed triangles), B (open circles), C (open squares), D (open triangles), and the metastable ensemble (C8)3 (closed squares).


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# Antiferromagnetic vs ferromagnetic interactions and spin-glass-like behavior in ruthenates

## Abstract

We have made a series of gradient-corrected relativistic full-potential density-functional calculation for Ca-substituted and hole-doped SrRuO3 in para, ferro, and $`A`$-, $`C`$-, and $`G`$-type antiferromagnetic states. Magnetic phase-diagram data for Sr1-xCaxRuO3 at 0 K are presented. Neutron diffraction measurement combined with total energy calculations show that spin-glass behavior with short-range antiferromagnetic interactions rules in CaRuO3. The substitution of Sr by Ca in SrRuO3 decreases the ferromagnetic interaction and enhances the $`G`$-type antiferromagnetic interaction; the $`G`$-AF state is found to stabilize around $`x`$ = 0.75 consistent with experimental observations. Inclusion of spin-orbit coupling is found to be important in order to arrive at the correct magnetic ground state in ruthenates.

Ever since unconventional superconductivity was observed in Sr2RuO4 maeno95 , ruthenates have attracted much interest. Substitution nakatsuji00  of the smaller Ca for Sr in Sr2RuO4 leads to an antiferromagnetic (AF) Mott insulator with a staggered moment of $`S`$ = 1. Coexistence of ferro- and antiferromagnetic fluctuations in Ca2RuO4 and competition between $`p`$\- and $`d`$-wave superconductivity in Sr2RuO4 have also been reported mazin99 . Recently coexistence of magnetism and superconductivity is discovered bauernfeind95  in ruthenium-based layered cuprates such as $`R`$RuSr2Cu2O8 ($`R`$ = Eu, Gd). Lee et al. lee01  reported the existence of a pseudogap (PG) in BaRuO3 reminiscent of the PG in high-$`T_c`$ superconductors. As in $`f`$-electron-based intermetallics, non-Fermi-liquid (NFL) behavior has recently been observed in La4Ru6O19 khalifah01 . Critical magnetic fluctuations associated with metamagnetism is reported for Sr3Ru2O7 perry01  and a metallic AF phase with temperature induced insulator-to-metal transition is found for Ca3Ru2O7 cao971 .

Poorly metallic NFL-behaving SrRuO3 is the only known ferromagnetic (F; $`T_C`$ = 160 K) 4$`d`$ transition-metal oxide callaghan66 ; kostic98 . CaRuO3 is also metallic, but experimental and theoretical studies conclude contradictory regarding the nature of the magnetic ground state (e.g., AF callaghan66 ; longo68 ; martinez95 , nearly F kiyama99 , exchange enhanced paramagnetic (P) yoshimura99 , Curie-Weiss P gibb73 , verge of F instability mazin97 , spin glass (SG) felner00  etc.), and this controversy is not settled yet. Some of these reports indicate a lack of long-range magnetic order whereas others suggest evidence for an AF ground state with a Néel temperature ($`T_N`$) of $``$110 K longo68 . The striking difference in the magnetic properties of SrRuO3 and CaRuO3 makes magnetic phase diagram studies on Sr1-xCaxRuO3 quite interesting.

CaRuO3 and SrRuO3 are isostructural and isoelectronic, differing structurally only in the degree of the small orthorhombic distortion (lattice constants within 2$`\%`$). Hence, insight into the magnetic properties of these compounds is expected to increase the general knowledge on magnetic phenomena in perovskite oxides, and ruthenates in particular. The density-functional calculations mazin97 ; santi97  for CaRuO3 which conclude with “verge of F instability” have the weakness that AF interactions were not considered. In this letter, we present the intriguing result that SG behavior with short-range AF interaction occurs in metallic CaRuO3.

The present full-potential linear-muffin-tin orbital wills  (FPLMTO) calculations are all-electron, and no shape approximation to the charge density or potential has been used. The basis functions, charge density and potential were expanded in spherical harmonic series inside the muffin-tin spheres and in Fourier series in the interstitial regions. The calculations are based on the generalized-gradient-corrected (GGA) density-functional theory as proposed by Perdew et al. pw96 . Spin-orbit (SO) terms are included directly in the Hamiltonian matrix elements for the part inside the muffin-tin spheres. The basis set contained semi-core $`4p`$ and valence $`5s`$, $`5p`$, and $`4d`$ states for Sr, $`4s`$, $`4p`$, and $`3d`$ states for Ca, $`5s`$, $`5p`$, and $`4d`$ for Ru, $`2s`$, $`2p`$, and $`3d`$ states for O, and $`4s`$, $`4p`$, and $`3d`$ states for K. All orbitals were contained in the same energy panel. The self consistency was obtained with 284 k points in the irreducible part of the first Brillouin zone for the orthorhombic structure and the same density of k points were used for the cubic structure as well as for the supercells. Structural parameters for Sr1-xCaxRuO3 are taken from the X-ray diffraction data reported by Kobayashi et al. kobayashi94 . Details about the experimental reexamination of CaRuO3 will be presented in the full account of our findings vidya .

There are three possible magnetic arrangements according to the interplane and intraplane couplings in perovskite oxides. (i) With interplane AF coupling and intraplane F coupling the $`A`$-AF structure arises. (ii) The opposite arrangement with interplane F coupling and intraplane AF coupling is called $`C`$-AF structure. (iii) If both the inter- and intraplane couplings are AF the $`G`$-AF structure arises. In the $`G`$-type AF lattice, each Ru atom will be surrounded by six Ru neighbors whose moments are antiparallel to that of the chosen reference atom. The details about the calculations on magnetic and excited state properties can be found elsewhere ravi\_lamn . We have placed the magnetic moment direction along  in all calculations to comply with the out-of-plane easy axis observed for Sr1-xCaxRuO3 cao97 . The energy differences between the various magnetic configurations are very small and extreme computational accuracy is therefore needed. The theoretical method used in the present study is capable of reproducing energy differences of the order of $`\mu `$eV mae .

The calculated total energy for CaRuO3 from the GGA calculation with (GGA+SO) and without SO coupling are given in Table 1 relative to the corresponding ground state. From this table it is clear that the $`G`$-AF phase is the ground state for CaRuO3. The total energy differences between the different AF phases are as already mentioned very small. If we disregard the orthorhombic distortion, the $`F`$ phase is seen to have the lowest energy indicating that strong magneto-elastic couplings are present in CaRuO3. We also see large energy gains when we include the orthorhombic distortion in the calculation. The F phase is found to be the ground state with 7 meV/f.u. lower energy than the $`G`$-AF phase when SO interactions are neglected. Hence, SO coupling appears to play an important role in deciding the magnetic properties of ruthenates.

The calculated magnetic moment at the Ru site in SrRuO3 is 0.92 $`\mu _B`$/atom is in good agreement with 0.85 $`\mu _B`$/atom obtained from magnetization measurements callaghan66 . Goodenough goodenough76  has argued that, in general, a spontaneous change between F and AF states are expected when $`\mu _F\mu _{AF}`$, the stable magnetic phase being the one with the highest atomic moment. Our findings are consistent with this viewpoint in that the larger magnetic moments are found for the stable magnetic configuration of Sr1-xCaxRuO3 (viz., for $`x<`$ 0.724 the F phase has highest magnetic moment and for $`x>`$ 0.724 $`G`$-AF has the highest moment). The hyperfine field at the Ru site in $`G`$-AF state CaRuO3 is 263 kOe/$`\mu _B`$ in agreement with the experimental value of 222 $`\pm `$ 50 kOe/$`\mu _B`$ obtained from Knight shift measurements mukuda99 .

The experimentally found spontaneous magnetic moment kiyama99  and Weiss temperature fukunaga94  for Sr1-xCaxRuO3 are given in Fig. 1 along with the calculated total energy difference relative to that of the F phase for the various magnetic configurations.

An increase in $`x`$ decreases the F interaction and increases the G-AF interaction. Because of the smaller ionic radius of Ca compared with Sr (0.99 vs 1.18 Å), tilting of the octahedra occur when one substitute Ca for Sr in SrRuO3 which in-turn affect the magnetic properties. Fig. 1 shows that the F to $`G`$-AF transition takes place around $`x`$ = 0.75 both experimentally and theoretically. This confirms the presence of AF interactions in CaRuO3. One of the interesting aspects of Fig. 1 is that at $`x`$ = 0.5, there is large gain in the total energy of F phase compared with P, $`A`$\- and $`C`$-AF phases. DOS analyses show that the F phase of Sr0.5Ca0.5RuO3 is nearly half-metallic with a gap of 0.73 eV in the majority spin channel which gives extra contribution to the stability. Moreover, $`E_F`$ is at peaks in the DOS curves of the P, $`A`$\- and $`C`$-AF phases (which further contribute to the enhanced energy difference relative to the F state).

The lower total energy for the $`G`$-AF state for $`x`$ $`>`$ 0.724 compared with the other magnetic configurations can be understood as follows. The spin-projected total DOS curve for CaRuO3 in the F and $`G`$-AF phases are shown in the lower and middle panel of Fig. 2. In the F case $`E_F`$ is at a peak-like feature in the DOS curve. This infers an instability to the lattice. However, for the $`G`$-AF phase a deep valley-like (PG-like) feature appears in the DOS curve. This will give an extra contribution to lattice stability ravi97  and hence CaRuO3 is expected to stabilize in the $`G`$-AF phase. The calculated excited-state properties such as reflectivity, O $`K`$-edge spectra and XPS spectra for CaRuO3 in the $`G`$-AF phase are found to be in good agreement with experimental spectra (see Fig. 3), indicating that the ground state is correctly assigned.The creation of a PG-like feature on introduction of G-AF ordering gives an extra contribution to the band energy term of the total energy (66 meV/f.u.) which stabilizes the G-AF phase over the F phase.

However, our neutron powder diffraction diagrams at 298 and 8 K show no sign of extra Bragg reflections at 8 K, which should have been the proof of long-range AF ordering. (A full account of the neutron diffraction findings will be given in the forthcoming article vidya .) Hence, the magnetic exchange interactions must have only short-range influence. Closer examination of the DOS curve for the $`G`$-AF phase shows that $`E_F`$ is located on a shoulder of a peak-like feature (an unfavorable condition for stability) with a local valley (LV, see Fig. 2) situated just 40 meV above $`E_F`$. This may explain why there is no established long-range magnetic ordering in this material. Recent magnetization measurements felner00  show distinctions between in the zero-field-cooled and field-cooled characteristics that may indicate SG behavior. So, we conclude that CaRuO3 exhibits short-range AF ordering which manifests itself in SG behavior at low temperature.

Rigid-band-filling analysis show that an addition of 0.136 electrons/f.u. will bring $`E_F`$ to LV with the expected effect of long-range $`G`$-AF ordering. In fact, long-range magnetic ordering has been observed for CaRu1-xRhxO3 with $`x>0.015`$ where Rh acts as an electron donor for CaRuO3 cao973 . Rigid-band-filling analysis also show that removal of exactly one electron from CaRuO3 will bring $`E_F`$ to a PG. In order to test this possibility we have made additional calculations for hypothetical KRuO3 with the structural parameters for CaRuO3. Consistent with the rigid-band-filling findings $`E_F`$ is found at PG for the $`G`$-AF phase of hypothetical KRuO3 (see upper panel of Fig. 2). When $`E_F`$ is at PG, all bonding states would be filled and all antibonding states empty, implying extra contributions to stability. Total energy calculations show that the $`G`$-AF phase is 21.7 meV/f.u. lower in energy than the F phase for hypothetical KRuO3, viz. a larger difference than that for CaRuO3 indicating that one really should expect $`G`$-AF long-range ordering in KRuO3 at low temperature. Further the $`G`$-AF phase is 38.6 meV/f.u. lower in energy than the P phase for hypothetical KRuO3 indicating that $`T_N`$ should be reasonably high. It is worth to recall that according to Goodenough goodenough63  the sign of the transfer integral for 180o cation-anion-cation superexchange interactions between octahedral-site cations are predicted to give AF for Ru5+-O-Ru5+. Ru5+ ions with enhanced AF interaction has recently been established for CaRu0.95Cu0.05O3 bradaric01 . Moreover, the change in the oxidation state of Sr3Ru2O7 from Ru4+ to Ru5+ by fluorine addition stabilizes $`G`$-AF ordering li00 . Oxygen nonstochiometry and hole doping can accordingly bring $`E_F`$ toward PG and stabilize the $`G`$-AF ordering. This may explain why long-range AF ordering has been reported for some experimentally studied CaRuO3 samples longo68  and Na doped CaRuO3 shepard96 .

In the SG state the moments are arranged in a certain equilibrium oriented pattern, but without long-range order. Some characteristics of SG materials are: (i) Existence of local moment as we have found with spin-polarized calculations. (ii) No magnetic Bragg scattering at low temperature as our neutron diffraction study show. (iii) A history-dependent magnetic response as the recent magnetization measurements felner00  have shown. (iv) Both long-range and short-range terms in the Hamiltonian chowdhury86 . In accordance with our calculations we believe that short-range nearest-neighbor AF interactions are dominant in CaRuO3.

Two important ingredients necessary to produce SG behavior are frustration and partial randomness of the interaction between the magnetic moments fischer91 . Owing to the small total energy differences between the AF and F phases of CaRuO3 (see Table 1 and Fig. 1), there will be a competition among the different AF and F interactions, in the sense that no single configuration of the the moments is uniquely favored by all interactions ($`viz`$. frustration). In other words, the AF moments can arrange themselves randomly in small domain-like regions with minimal loss in energy. The Ru ions which are responsible for the magnetic properties of CaRuO3 are in a strictly periodic order. Hence, structural disorder can not be responsible for the SG behavior. The SG state of CaRuO3 is characterized by a predominant AF situation. AF systems with SG-like transition have been observed in ruthenates with pyrochlore-like structures such as $`R_2`$Ru2O7 for which recent experimental results indicate that the atomic arrangement does not participate in the P-to-SG transition which is solely associated with the Ru moments ito01 . The small energy differences between the different AF states bring disordering of the moments and hence SG behavior to CaRuO3 at low temperature. In fact, SG behavior has been found for CaRuO3 doped with small amounts of Sn cao961  or Rh cao973 . The calculated excited state properties for CaRuO3 in the $`G`$-AF state are in good agreement with the experimental measurements indicating that the electronic structure does not differ significantly between the SG and $`G`$-AF phases.

We conclude that CaRuO3 exhibits short-range AF interaction with SG behavior. The hitherto hypothetical KRuO3 is expected to exhibit long-range $`G`$-AF ordering. We have demonstrated that the relative strengths of the F and AF exchange interactions can be varied by varying the Ca content of Sr1-xCaxRuO3.

PR is grateful to the Research Council of Norway for financial support. Part of these calculations were carried out on the Norwegian supercomputer facilities.


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# Dilatometric study of 𝐍𝐢_{2+𝑥}𝐌𝐧_{1-𝑥}𝐆𝐚 under magnetic field

## I Introduction

Recently, much activity has been devoted to the development of ferromagnetic shape memory alloys. Various intermetallic compounds have been considered from the viewpoint of a combination of ferromagnetic properties and structural transformations of martensitic type. Among them are the body centered cubic or body centered tetragonal structures of Fe-Ni-Cr, Fe-Ni-C and Fe-Ni-Co-Ti \[1-3\], and face centered tetragonal structures of Fe-Pt and Fe-Pd . Since the magnetic energy is very small compared to the energy stored in chemical bonds, the influence of the magnetic field on the shape memory alloys can be seen only in a limited interval near the temperature of martensite – austenite or austenite – martensite transformation.

The above mentioned were ferrous shape memory alloys, however there exist non-ferrous materials which also exhibit a well pronounced shape memory effect in the ferromagnetic state. The most intensively studied of them is a Heusler type alloy Ni2MnGa \[6-9\]. For the stoichiometric composition its Curie temperature is $`T_C=376`$ K and the temperature of austenite cubic to martensite tetragonal transformation is $`T_m=202`$ K . The partial substitution of Mn by Ni results in the decrease of $`T_C`$ and in the increase of $`T_m`$ until these finally merge in the range of compositions near Ni2.19Mn0.81Ga . The sample of this composition and of nearby compositions were the subject of the present study.

## II Results and discussion

The measurements were performed on both polycrystalline and single crystalline samples. The sample dimensions were typically $`3\times 3\times 6`$ mm. Studies on polycrystalline samples were done for three compositions, namely Ni2.16Mn0.84Ga, Ni2.19Mn0.81Ga and Ni2.20Mn0.80Ga. In the Ni2.16Mn0.84Ga sample the Curie temperature was well separated from the temperatures of structural transformation, so that austenite – martensite transition took place in a sample being in a ferromagnetic state . As shown in Fig. 1, the structural transformation in this case was accompanied by a significant increase in sample length, but it was virtually non-sensitive to the external magnetic field.

In the Ni2.19Mn0.81Ga and Ni2.20Mn0.80Ga samples a different picture at the phase transition was seen. For these compositions the paramagnetic austenite transforms into ferromagnetic martensite . The transformation upon heating is accompanied by a shortening of the sample. The change in the sample length at phase transition was 0.04% for Ni2.19Mn0.81Ga and 0.12% for Ni2.20Mn0.80Ga. The same measurements performed in the presence of the 1.4 T magnetic field oriented perpendicular to the long axis of the sample showed a significant increase of the dilatometric effect of transformation. In the Ni2.19Mn0.81Ga sample the effect of transformation increases by 3.2 times, i.e. from 0.04% to 0.13%, in the Ni2.20Mn0.80Ga it increases by 2.6 times, i.e. from 0.12% to 0.31%. The increase of the dilatometric effect of transformation is seen also at cooling. The upward shift of transition temperature due to the external 1.4 T magnetic field is 1 K for Ni2.19Mn0.81Ga sample and 2.7 K for Ni2.20Mn0.80Ga sample. The results of these measurements are shown in Figs. 2 and 3.

The single crystal of Ni2.19Mn0.81Ga was grown from the melt by the Czochralski technique. The dimensions of the as-grown sample were about 80 mm in length and about 12 mm in diameter. No special thermal treatment was employed to the crystal which showed clear martensitic patterns on its surface at room temperature. The crystal growth direction was . The specimens for dilatometric studies were spark-cut from the large single crystal and had dimensions $`3\times 3\times 6`$ mm, where the longest dimension coincided with the crystal growth direction. A non-magnetic strain gage was attached along the crystal growth direction and the sample was inserted into the variable temperature chamber of a superconducting magnet. The phase transitions were easily detectable by the sharp changes in strain gage response. Since the phase transition in the sample studied is a first order it could be characterized by $`A_s`$ and $`A_f`$, i.e. austenite start and austenite finish temperatures at heating, which were found to be 325 K and 333.5 K, respectively. At cooling, the $`M_s`$ and $`M_f`$, i.e. martensite start and martensite finish temperatures, were found to be 329 K and 320.5 K, respectively. These data are presented in Fig. 4. In the absence of a magnetic field the sample exhibited elongation due to the thermal expansion in the martensitic phase with the rate of about $`12.5\times 10^6/\mathrm{K}`$. In the vicinity of phase transition it exhibited a complicated behavior. Firstly, it shrinks by $`6\times 10^4`$ in the range of 325 – 330 K, then elongates by $`12\times 10^4`$ in the range of 330 – 333.5 K and finally exhibited elongation due to the thermal expansion in the austenitic phase with the rate of about $`5\times 10^6`$/K.

The application of a 5 T magnetic field along the largest dimension of a sample resulted in the 5 K upward shift of the critical temperatures. At 300 K the sample exhibited negative magnetostriction of about $`4.5\times 10^4`$ at saturating field. At heating through the phase transition the sample shortens initially by 0.09%, then sharply elongates by 0.31%, afterwards it showed no temperature variation. At subsequent cooling, the sample showed a step-like downward change of about 0.4%. These data are shown in Fig. 5.

## III Conclusion

In conclusion, it was shown that in the temperature interval of the martensite – austenite transformation the ferromagnetic Ni2+xMn1-xGa alloys show the giant magnetostrictive effects comparable with that observed in Terfenol-D. Taking into account the narrowness of the transition temperature range these observations open the possibility to induce complete phase transformation by the application of a magnetic field and to reach giant reversible magnetostrictive effect in the two-way trained shape memory alloys.

## Acknowledgements

This work was partially supported by RFBR Grant No. 99-02-18247, by the Grant-in-Aid for Scientific Research (C) No. 11695038 from the Japan Society of the Promotion of Science and by the ”University of Russia” Program.


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# The Neutrinoless Double Beta Decay from a Modern Perspective

## 1 Introduction

## 2 The intermediate Majorana neutrino mechanism

### 2.1 The Majorana neutrino mass mechanism

### 2.2 The leptronic left- right interference term ($`\lambda `$ and $`\eta `$ terms

### 2.3 The Majoron emission mechanism

## 3 Brief description of the current experiments

## 4 The R-parity violating contribution to $`0\nu \beta \beta `$-decay

### 4.1 The contribution arising from the bilinears in the superpotential

### 4.2 The contribution arising from the cubic terms in the superpotential

### 4.3 The case of light intermediate neutrinos

## 5 The effective nucleon current

### 5.1 Handling the short range nature of the transition operator

#### 5.1.1 The momentum-dependent corrections to the effective nucleon current

## 6 The exotic double charge exchange to $`\mu ^{}`$ to $`e^+`$ conversion in nuclei

### 6.1 The transition operator at the nuclear level

### 6.2 Irreducible tensor operators

### 6.3 The branching ratio for $`(\mu ^{},e^+)`$

### 6.4 Results and discussion for $`(\mu ^{},e^+)`$ conversion

### 6.5 Summary and conclusions

## 7 Extraction of the lepton violating parameters

### 7.1 Traditional lepton violating parameters

### 7.2 R-parity induced lepton violating parameters

## 8 Conclusions

## 9 Acknowledgments

## 10 References


text:
# DESY 02-124Bicocca-FT-02-18MS-TP-02-2HU-EP-02/37September 2002 Recent results on the running coupling in QCD with two massless flavoursTalk given by M. Della Morte. Work supported in part by the European Community’s Human Potential Programme, contract HPRN-CT-2000-00145, Hadrons/Lattice QCD.

## 1 INTRODUCTION

The relation between the short distance regime of QCD and its low energy sector is a problem which can be addressed by lattice techniques. The $`\mathrm{\Lambda }`$ parameter, characterizing the coupling at large energy, can be related to a hadronic quantity by a recursive finite–size technique, avoiding in such a way the multiple scale problem. This method has been successfully applied to the zero flavour approximation of QCD  and first results extending it to QCD with two massless flavours have been presented last year by our collaboration . Here we report about more recent results which allow for a better estimate of systematic effects on our determination of the $`\mathrm{\Lambda }`$ parameter in the two flavour theory. This result is essential also in the computation of the running quark mass .

We consider the Schrödinger functional (SF), defined as the Euclidean partition function of QCD on a cylinder of size $`L^3\times T`$

$$e^\mathrm{\Gamma }=_{T\times L^3}D[U,\psi ,\overline{\psi }]e^S,$$
(1)
with periodic (up to a phase) boundary conditions in the spatial directions and Dirichlet boundary conditions at $`x_0=0,T`$. The spatial links at $`x_0=0,T`$ are fixed to diagonal SU(3) matrices specified in terms of $`L`$ and one angle $`\eta `$ while the quark fields are given by Grassmann values $`\rho `$, $`\overline{\rho }`$ and $`\rho ^{}`$, $`\overline{\rho }^{}`$, which are used as sources and then set to zero.

We work with an O($`a`$) improved Wilson action and improved operators, employing the non–perturbative $`c_{\mathrm{SW}}`$  coefficient and one and two–loop values for the boundary coefficients $`\stackrel{~}{c}_t`$ and $`c_t`$ . The improvement coefficient $`c_\mathrm{A}`$ is also set to its one–loop value. It enters our definition of quark mass $`m`$ via the PCAC relation. The mass is required to be consistent with zero .

For $`T=L`$, the SF coupling $`\overline{g}^2`$ is defined

$$(\mathrm{\Gamma }/\eta )|_{\eta =0}=S/\eta |_{\eta =0}=k\overline{g}^2(L)$$
(2)
with $`k`$ fixed by the condition $`\overline{g}^2=g_0^2+O(g_0^4)`$. Here $`L`$ plays the role of a renormalization scale.

## 2 NUMERICAL RESULTS

The main quantity in the present computation is the step scaling function (SSF)

$$\sigma (u)=\overline{g}^2(2L)|_{\overline{g}^2(L)=u,m=0},$$
(3)
which can be viewed as a non–perturbative integrated form of the $`\beta `$–function. Once $`\sigma (u)`$ has been computed in the continuum limit and for a large enough range of values, the equation

$$\sigma (\overline{g}^2(L/2))=\overline{g}^2(L)$$
(4)
can be recursively solved $`n`$ times (for explicit equations see e.g. ) starting from the hadronic scale $`L_{\mathrm{max}}`$ with $`\overline{g}^2(L_{\mathrm{max}})=u_{\mathrm{max}}`$. In this way we obtain values for $`\overline{g}^2(2^nL_{\mathrm{max}})`$. For large $`n`$ this coupling is perturbative and we compute the $`\mathrm{\Lambda }`$ parameter in units of $`L_{\mathrm{max}}`$ making use of the three–loop $`\beta `$ function in the SF scheme

$`\mathrm{\Lambda }L_{\mathrm{max}}=2^n(b_0\overline{g}^2)^{b_1/2b_0^2}\mathrm{exp}\left\{{\displaystyle \frac{1}{2b_0\overline{g}^2}}\right\}`$
$`\times \mathrm{exp}\left\{{\displaystyle _0^{\overline{g}}}𝑑x\left[{\displaystyle \frac{1}{\beta (x)}}+{\displaystyle \frac{1}{b_0x^3}}{\displaystyle \frac{b_1}{b_0^2x}}\right]\right\}`$ (5)
Later we will have to relate $`L_{\mathrm{max}}`$ to a physical scale, e.g. by determining $`L_{\mathrm{max}}F_\pi `$.

Our new simulations and results are summarized in Table 1. These allow for more reliable continuum limit extrapolations of the SSF.

We extract the continuum limit values for the SSF using data for the two–loop improved observable $`\mathrm{\Sigma }^{(2)}(u,a/L)`$  from $`L/a=6`$ and $`L/a=8`$. The scaling of $`\mathrm{\Sigma }^{(2)}`$ vs. $`(a/L)^2`$ is shown in Figure 1 for two different values of $`u`$. For comparison we included in the plot the continuum results in the quenched case (black squares) for the same value of the couplings.

The function $`\sigma (u)`$ is obtained interpolating the continuum limit estimates by a sixth–order polynomial with the first three coefficients constrained by perturbation theory. Starting from $`u_{\mathrm{max}}=3.3`$ or $`u_{\mathrm{max}}=5`$ we can then estimate the quantity $`\mathrm{\Lambda }L_{\mathrm{max}}`$ as discussed above. Results are summarized in Table 2.

We use the difference between continuum values and data from $`L/a=5`$ to estimate our systematic uncertainty, which we linearly add to the statistical errors. This yields

$`\mathrm{ln}(\mathrm{\Lambda }L_{\mathrm{max}})`$ $`=`$ $`1.85(13)[\overline{g}^2(L_{\mathrm{max}})=3.3]`$
$`\mathrm{ln}(\mathrm{\Lambda }L_{\mathrm{max}}^{})`$ $`=`$ $`1.26(11)[\overline{g}^2(L_{\mathrm{max}}^{})=5].`$ (6)
Comparing with the results in , we see that the systematic uncertainty on $`\mathrm{ln}(\mathrm{\Lambda }L_{\mathrm{max}})`$ is nearly halved, while the central values are fully consistent. The non–perturbative evolution of $`\alpha (\mu )=\overline{g}^2(L)/4\pi `$ $`(\mu =1/L)`$ starting from $`\overline{g}^2=5`$ is plotted in Figure 2. Statistical and systematical errors (difference between continuum limit and $`L/a=5`$) are too small to be visible in the plot. The figure shows that differences between Monte Carlo results and three–loop perturbation theory become appreciable for large values of the coupling, while for high energies the perturbative approximation very closely reproduces the non–perturbative results.

## 3 METASTABLE STATES

For the largest values of the coupling in our study ($`\overline{g}^23.3`$ and $`\overline{g}^25.5`$) we observed a long tail towards negative values in the distribution of $`S/\eta `$. In addition, measuring by a cooling procedure the pure gauge contribution to the action $`S_\mathrm{G}^{cool}`$, and to the coupling $`S_\mathrm{G}^{cool}/\eta `$, we observed occurrences of metastable states in our Monte Carlo histories. The action $`S_\mathrm{G}^{cool}`$ for these states is consistent with the value for a secondary solution of the field equations , given our choice for the boundary fields. This solution appears to be a local minimum by numerical evidence.

In order to properly estimate the weight of these states we enhanced their occurrence through a modified sampling , adding to the HMC effective action a term

$$\gamma \frac{S_\mathrm{G}}{\eta }|_{\eta =0}+\frac{1}{w_\gamma }(\gamma \gamma _0)^2,$$
(7)
where $`\gamma _0`$ and $`w_\gamma `$ are fixed values, while $`\gamma `$ is a dynamical variable. The expectation values in the original ensemble are then obtained by reweighting properly the observables.

Defining a quantity $`q`$ whose value is 1 for metastable states and 0 otherwise (so that $`\delta _{q1}+\delta _{q0}=1`$), for an observable $`O`$ one can write

$`O`$ $`=`$ $`\delta _{q1}O+\delta _{q0}O`$
$`=`$ $`\delta _{q1}O+O_{\overline{1}}(1\delta _{q1}),`$
where $`O_{\overline{1}}=\delta _{q0}O/\delta _{q0}`$. If the main contribution to $`O`$ comes from the $`q=0`$ sector then a precise estimate of $`O`$ just requires a precise estimate of $`O_{\overline{1}}`$, which can be obtained by an algorithm which samples only the $`q=0`$ sector, together with rough estimates of $`\delta _{q1}`$ and $`\delta _{q1}O`$ which can be obtained by the modified sampling.

By a set of simulations on $`L/a=8`$ and $`12`$ using this approach we could estimate the effect of metastable states on $`\overline{g}^2`$ to be nearly $`0.10(2)\%`$ for $`\overline{g}^23.3`$. This result is independent, within errors, from $`L/a`$. Moreover, for this value of the coupling, we noticed a slightly better behavior for the PHMC algorithm in comparison with HMC (smaller values of $`\gamma _0`$ needed in order to generate a certain number of transitions from/to a metastable state).

For $`\overline{g}^25.5`$, the effect of metastable states is much larger, as expected, resulting in a $`4`$ to $`5\%`$ contribution. However their sampling is also enhanced in this case using both PHMC or HMC already in the original ensemble. Indeed we repeated the $`L/a=12`$ simulation for $`\overline{g}^25.5`$ using ordinary PHMC as in Ref.  but disentangling the occurrence of metastable states. This turned out to be around $`6\%`$ and the result for $`\overline{g}^2`$ was fully consistent with the number in Ref. .

Acknowledgments. We thank NIC/DESY Zeuthen for allocating computer time on the APEmille machines to this project, and the APE group for their support.