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# Constraints on Gauged 𝐵-3𝐿_𝜏 and Related Theories

## I Introduction

A persistent mystery in particle physics today is how nature distinguishes among the three generations of quarks and leptons and provides them with the observed mass hierarchy and mixings. A popular approach in constructing a model which can potentially explain this flavor problem is to extend the gauge symmetry of the Standard Model (SM) and permit the three generations to transform differently under the new symmetry. This idea is implemented, for instance, in topcolor  and topcolor assisted technicolor  models in which the third generation transforms differently from the first two.

In extending the SM gauge group and assigning charges to the matter fields, care is needed to ensure anomaly cancellation. However, extra care is necessary to further ensure charge orthogonality when the extended gauge group contains multiple abelian factor groups . Without charge orthogonality the abelian charges will mix kinetically  under renormalization group running and the charge assignments lose scale–invariant meaning, rendering the model ill–defined.

In this paper, we examine these issues in the context of a series of models introduced in Ref. . In these models, the SM gauge group is extended by an abelian factor to $`SU(3)_C\times SU(2)_L\times U(1)_Y\times U(1)_X`$, where the extra $`U(1)_X`$ gauge boson is coupled to some linear combination of baryon and lepton flavor numbers***A model in which only the baryon number is gauged was considered in Ref. . which is anomaly free, e.g.

$`X=B3L_\tau ,B3L_e,B{\displaystyle \frac{3}{2}}(L_\mu +L_\tau ),\mathrm{etc}.`$

These models were motivated by the desire to explain the masses and mixing in the neutrino sector. Unfortunately, the particle content of these models does not satisfy the charge orthogonality condition (COC). Consequently, the $`X`$ and $`Y`$ charges mix under renormalization group running and the model remains incomplete in the absence of a scale at which the charges are defined. While one can always assume that the charges are those at the scale at which the $`U(1)_X`$ symmetry breaks, thereby locking in the charges, at higher energy scales the two $`U(1)`$ gauge bosons will couple to some scale–dependent linear combination of $`X`$ and $`Y`$ charges. To avoid this one must go to the physical basis, as discussed in Ref. , in which the charges are orthogonal and scale invariant. However, the new scale invariant charges can no longer be associated with the SM weak hypercharge or any particular lepton flavor, and in general they will not even be rational. It is therefore necessary that the COC be imposed as an additional constraint if the initial charge assignment is to make any sense.

In the following, we show below that the COC cannot be satisfied in this class of models for any linear combination of $`B`$ and $`L_{e,\mu ,\tau }`$ which is anomaly–free without the addition of extra matter fields. Even when the COC is satisfied there can still be significant mixing between the $`Z`$ and the $`X`$, and this can show up in $`Z`$–pole observables by breaking lepton universality. We use the LEP and SLD $`Z`$–pole data to place significant constraints on the size of this mixing. We find that, in the absence of additional sources of mixing, the mass of the $`X`$ gauge boson is generically required to be at least a few hundred GeV.

## II Anomaly Cancellation and Charge Orthogonality

Consider a model with the gauge group $`SU(3)_C\times SU(2)_L\times U(1)_Y\times U(1)_X`$ where $`U(1)_Y`$ is the putative weak hypercharge and $`U(1)_X`$ is an additional abelian factor group. We choose the charge assignments of the quarks and leptons to be

$`\left(\begin{array}{c}u_i\\ d_i\end{array}\right)_L`$ $``$ $`(3,2,{\displaystyle \frac{1}{6}};{\displaystyle \frac{1}{3}}),u_{iR}(3,1,{\displaystyle \frac{2}{3}};{\displaystyle \frac{1}{3}}),d_{iR}(3,1,{\displaystyle \frac{1}{3}};{\displaystyle \frac{1}{3}}),`$
$`\left(\begin{array}{c}\nu _e\\ e\end{array}\right)_L`$ $``$ $`(1,2,{\displaystyle \frac{1}{2}};\alpha ),e_R(1,1,1;\alpha ),\nu _{eR}(1,1,0;\alpha ),`$
$`\left(\begin{array}{c}\nu _\mu \\ \mu \end{array}\right)_L`$ $``$ $`(1,2,{\displaystyle \frac{1}{2}};\beta ),\mu _R(1,1,1;\beta ),\nu _{\mu R}(1,1,0;\beta ),`$
$`\left(\begin{array}{c}\nu _\tau \\ \tau \end{array}\right)_L`$ $``$ $`(1,2,{\displaystyle \frac{1}{2}};\gamma ),\tau _R(1,1,1;\gamma ),\nu _{\tau R}(1,1,0;\gamma ),`$
where $`i=1,2,3`$ is the generation index, and $`\alpha `$, $`\beta `$, $`\gamma `$ are left arbitrary for the moment. In effect, the $`U(1)_X`$ gauge boson is chosen to couple to

$`X=B(\alpha L_e+\beta L_\mu +\gamma L_\tau ).`$

The addition of the right–handed neutrinos is necessary to make $`U(1)_X`$ a vectorial symmetry. Note that even though we list three right–handed neutrinos, any one whose $`U(1)_X`$ charge is chosen to be zero will effectively decouple completely from the theory. The minimal scalar sector necessary to break the gauge symmetry into the usual $`SU(3)_C\times U(1)_{\mathrm{em}}`$ consists of the regular Higgs doublet

$`\left(\begin{array}{c}\varphi ^+\\ \varphi ^0\end{array}\right)(1,2,{\displaystyle \frac{1}{2}};0)`$

and a neutral singlet

$`\chi ^0(1,1,0,\delta ),\delta 0,`$

to break $`U(1)_X`$. It is easy to show that anomaly cancellation leads to the condition

$$\alpha +\beta +\gamma =3.$$
(5)
In non–GUT models with multiple gauged $`U(1)`$’s an additional constraint is necessary to ensure that these groups do not mix through radiative corrections. As has been discussed in Ref. , this requirement (at one loop) amounts to

$`Tr[Q_XQ_Y]=0,`$

the charge orthogonality condition. In the model under consideration, the COC leads to the condition

$`\alpha +\beta +\gamma =1.`$

Obviously, this and the anomaly cancellation condition Eq. (5) cannot be satisfied simultaneously. Therefore, the COC cannot be imposed regardless of the choice of $`\alpha `$, $`\beta `$, and $`\gamma `$, and the model in its present form is ill–defined.

One way to rectify this problem is to change the charge assignments in the minimal scalar sector so that the kinetic mixing due to the scalars cancels that due to the fermions. However, this cannot be done so easily since the scalar charges are fixed by the requirement that they lead to the correct pattern of symmetry breaking, and also allow for the necessary Yukawa couplings to give masses to the fermions. Instead one may introduce new matter fields. The set of new matter fields that are necessary to impose the COC is not unique. For instance, the COC can be imposed upon the fermion sector by an introduction of a pair of fermions with charge assignments given by

$`N_L`$ $``$ $`(1,1,a,b),`$
$`N_R`$ $``$ $`(1,1,a,b),`$
with $`ab=4`$. If the scalar sector is extended so that neutrino mixing can be generated, the COC must be satisfied there also. Therefore, the complete phenomenology of the model cannot be worked out until all the extra fields have been specified. One can nevertheless place a constraint on these models, under a minimal set of assumptions, as we will discuss next.

## III Vertex Corrections

Even with the COC initially imposed at high energies, the $`X`$ and $`Y`$ charges will mix once some of the particles decouple from renormalization group running. This mixing can be fairly large at the $`Z`$ mass scale since it will be proportional to $`\mathrm{ln}(\mathrm{\Lambda }/m_Z)`$, where $`\mathrm{\Lambda }`$ is the scale at which decoupling occurs. However, $`X`$$`Y`$ mixing will lead to the violation of lepton universality on the $`Z`$–pole which is well constrained by LEP and SLD data. In the following, we make the simplifying assumption that all the non–SM particles decouple at $`M_Xm_Z`$, the scale at which $`U(1)_X`$ breaks. Below $`M_X`$, only the SM particles survive decoupling and contribute to $`Z`$$`X`$ mixing. Comparison of the size of this mixing with the data will enable us to constrain $`M_X`$.

Consider possible corrections to the $`Zf\overline{f}`$ vertex at the $`Z`$–pole. There are two ways in which the $`X`$ boson can correct the vertex. The first is by dressing the vertex as shown in Fig. 1(a). This correction leads to a shift in the $`Zf\overline{f}`$ couplings given by:

$`{\displaystyle \frac{\delta h_{f_L}}{h_{f_L}}}={\displaystyle \frac{\delta h_{f_R}}{h_{f_R}}}={\displaystyle \frac{\alpha _X}{6\pi }}(X_f^2)\left({\displaystyle \frac{m_Z^2}{M_X^2}}\mathrm{ln}{\displaystyle \frac{M_X^2}{m_Z^2}}\right),`$

where $`X_f`$ is the $`X`$–charge of fermion $`f`$, and $`\alpha _X=g_X^2/4\pi `$. The second is through $`Z`$$`X`$ mixing as shown in Fig. 1b. Since charge orthogonality is broken below $`M_X`$ this correction does not vanish and is given by

$$\delta h_{f_L}=\delta h_{f_R}=\frac{\alpha _X}{6\pi }(8s^2X_f)\frac{m_Z^2}{M_X^2}\left[\mathrm{ln}\frac{M_X^2}{m_Z^2}+\frac{\left({\displaystyle \frac{1}{2}}{\displaystyle \frac{4}{3}}s^2\right)}{8s^2}\mathrm{ln}\frac{m_t^2}{m_Z^2}\right]\frac{\alpha _X}{6\pi }(8s^2X_f)\left(\frac{m_Z^2}{M_X^2}\mathrm{ln}\frac{M_X^2}{m_Z^2}\right),$$
(6)
where $`s^2`$ is shorthand for $`\mathrm{sin}^2\theta _W`$, and the tree level $`Zf\overline{f}`$ couplings are normalized as

$`h_{f_L}=I_{3f}Q_fs^2,h_{f_R}=Q_fs^2.`$

The top mass dependent term in Eq. (6) is due to the decoupling of the top quark below $`m_t^2`$, but we will neglect it since it is suppressed compared to the other term. Note that this correction is proportional to $`s^2`$ since it is only the $`U(1)_Y`$ part of the $`Z`$ which mixes with the $`X`$.

Let us define

$`\xi {\displaystyle \frac{\alpha _X}{6\pi }}\left({\displaystyle \frac{m_Z^2}{M_X^2}}\mathrm{ln}{\displaystyle \frac{M_X^2}{m_Z^2}}\right).`$

Then the sum of the dressing and mixing corrections can be written as

$`\delta h_{f_L}`$ $`=`$ $`\left(h_{f_L}X_f^28s^2X_f\right)\xi ,`$
$`\delta h_{f_R}`$ $`=`$ $`\left(h_{f_R}X_f^28s^2X_f\right)\xi .`$
To place a constraint on the size of $`\xi `$ using the data from precision electroweak measurements, we follow the general procedure of Ref. . We assume that the only significant non–SM vertex correction comes from $`\xi `$. Since we will only use LEP and SLD observables which are ratios of coupling constants in our analysis, oblique corrections will only manifest themselves through a shift in the the effective value of $`\mathrm{sin}^2\theta _W`$ . We introduce the parameter $`\delta s^2`$ to account for this deviation:

$`\mathrm{sin}^2\theta _W=[\mathrm{sin}^2\theta _W]_{\mathrm{SM}}+\delta s^2.`$

We use $`\delta s^2`$ only as a fit parameter and extract no information from it so that our results are independent of the Higgs mass. The shifts in the left and right handed couplings are then

$`\delta h_{f_L}`$ $`=`$ $`Q_f\delta s^2+\left(h_{f_L}X_f^28s^2X_f\right)\xi ,`$
$`\delta h_{f_R}`$ $`=`$ $`Q_f\delta s^2+\left(h_{f_R}X_f^28s^2X_f\right)\xi .`$
## IV Constraints from Precision Electroweak Measurements

The shifts in the LEP/SLD observables due to the shifts in the coupling constants are easily calculable. For instance, the shift in the partial decay width $`Zf\overline{f}`$ is given by

$`{\displaystyle \frac{\delta \mathrm{\Gamma }_f}{\mathrm{\Gamma }_f}}`$ $`=`$ $`{\displaystyle \frac{2h_{f_L}\delta h_{f_L}+2h_{f_R}\delta h_{f_R}}{h_{f_L}^2+h_{f_R}^2}}`$
$`=`$ $`{\displaystyle \frac{2(h_{f_L}+h_{f_R})}{h_{f_L}^2+h_{f_R}^2}}Q_f\delta s^2`$
$`+\left[2X_f^28s^2X_f{\displaystyle \frac{2(h_{f_L}+h_{f_R})}{h_{f_L}^2+h_{f_R}^2}}\right]\xi .`$
Similary, the shift in the parity violating asymmetry $`A_f=(h_{f_L}^2h_{f_R}^2)/(h_{f_L}^2+h_{f_R}^2)`$ is given by

$`{\displaystyle \frac{\delta A_f}{A_f}}`$ $`=`$ $`{\displaystyle \frac{4h_{f_L}h_{f_R}}{(h_{f_L}^4h_{f_R}^4)}}\left(h_{f_R}\delta h_{f_L}h_{f_L}\delta h_{f_R}\right)`$
$`=`$ $`{\displaystyle \frac{4h_{f_L}h_{f_R}}{(h_{f_L}^2+h_{f_R}^2)(h_{f_L}+h_{f_R})}}\left[Q_f\delta s^2+8s^2X_f\xi \right]`$
Note that the $`X`$ boson dressing correction which is proportional to $`X_f^2`$ vanishes in $`\delta A_f/A_f`$.

The $`\delta s^2`$ and $`\xi `$ dependence of the observables we use in our fit are as follows:

$`{\displaystyle \frac{\delta A_e}{A_e}}`$ $`=`$ $`53.5\delta s^299.0\alpha \xi `$ (7)
$`{\displaystyle \frac{\delta A_\mu }{A_\mu }}`$ $`=`$ $`53.5\delta s^299.0\beta \xi `$ (8)
$`{\displaystyle \frac{\delta A_\tau }{A_\tau }}`$ $`=`$ $`53.5\delta s^299.0\gamma \xi `$ (9)
$`{\displaystyle \frac{\delta A_{\mathrm{FB}}(e)}{A_{\mathrm{FB}}(e)}}`$ $`=`$ $`2{\displaystyle \frac{\delta A_e}{A_e}}=107\delta s^2198\alpha \xi `$ (10)
$`{\displaystyle \frac{\delta A_{\mathrm{FB}}(\mu )}{A_{\mathrm{FB}}(\mu )}}`$ $`=`$ $`{\displaystyle \frac{\delta A_e}{A_e}}+{\displaystyle \frac{\delta A_\mu }{A_\mu }}=107\delta s^299.0(\alpha +\beta )\xi `$ (11)
$`{\displaystyle \frac{\delta A_{\mathrm{FB}}(\tau )}{A_{\mathrm{FB}}(\tau )}}`$ $`=`$ $`{\displaystyle \frac{\delta A_e}{A_e}}+{\displaystyle \frac{\delta A_\tau }{A_\tau }}=107\delta s^299.0(\alpha +\gamma )\xi `$ (12)
$`{\displaystyle \frac{\delta R_e}{R_e}}`$ $`=`$ $`0.840\delta s^2+(1.18+1.09\alpha 2\alpha ^2)\xi +0.307\delta \alpha _s`$ (13)
$`{\displaystyle \frac{\delta R_\mu }{R_\mu }}`$ $`=`$ $`0.840\delta s^2+(1.18+1.09\beta 2\beta ^2)\xi +0.307\delta \alpha _s`$ (14)
$`{\displaystyle \frac{\delta R_\tau }{R_\tau }}`$ $`=`$ $`0.840\delta s^2+(1.18+1.09\gamma 2\gamma ^2)\xi +0.307\delta \alpha _s`$ (15)
$`{\displaystyle \frac{\delta \sigma _{\mathrm{had}}^0}{\sigma _{\mathrm{had}}^0}}`$ $`=`$ $`0.099\delta s^2`$ (18)
$`+\left[(1.599\alpha ^22.006\alpha )(0.401\beta ^2+0.916\beta )(0.401\gamma ^2+0.916\gamma )0.471\right]\xi `$
$`0.122\delta \alpha _s\text{}`$
$`{\displaystyle \frac{\delta R_b}{R_b}}`$ $`=`$ $`0.182\delta s^2+1.35\xi `$ (19)
$`{\displaystyle \frac{\delta R_c}{R_c}}`$ $`=`$ $`0.351\delta s^22.61\xi `$ (20)
$`{\displaystyle \frac{\delta A_{\mathrm{FB}}(b)}{A_{\mathrm{FB}}(b)}}`$ $`=`$ $`{\displaystyle \frac{\delta A_b}{A_b}}+{\displaystyle \frac{\delta A_e}{A_e}}=54.1\delta s^2+(1.2699.0\alpha )\xi `$ (21)
$`{\displaystyle \frac{\delta A_{\mathrm{FB}}(c)}{A_{\mathrm{FB}}(c)}}`$ $`=`$ $`{\displaystyle \frac{\delta A_c}{A_c}}+{\displaystyle \frac{\delta A_e}{A_e}}=58.7\delta s^2(4.80+99.0\alpha )\xi `$ (22)
$`{\displaystyle \frac{\delta A_b}{A_b}}`$ $`=`$ $`0.681\delta s^2+1.26\xi `$ (23)
$`{\displaystyle \frac{\delta A_c}{A_c}}`$ $`=`$ $`5.19\delta s^24.80\xi `$ (24)
We have assumed that the right–handed neutrinos are heavy and only the left–handed ones contribute to the invisible width of the $`Z`$. The parameter $`\delta \alpha _s`$ gives the shift of the QCD coupling constant $`\alpha _s(m_Z)`$ from its nominal value of 0.120:

$`\alpha _s(m_Z)=0.120+\delta \alpha _s.`$

Note that the correction from $`Z`$$`X`$ mixing to the leptonic asymmetry parameters $`A_{\mathrm{}}`$ ($`\mathrm{}=e`$, $`\mu `$, $`\tau `$) appears with a large coefficient in Eq. (24). This means that lepton universality imposes a strong constraint on $`\xi `$.

Here, we list the results of fitting the expressions in Eq. (24) to the data listed in Table I for two choices of $`\alpha `$, $`\beta `$, and $`\gamma `$ which were considered in Ref. . In both cases $`\alpha =0`$, so we do not need to consider interference between direct $`Z`$ and $`X`$ exchange. The correlations among the data used are shown in Tables II and III.

1. $`\alpha =\beta =0`$, $`\gamma =3`$ case:

$`\delta s^2`$ $`=`$ $`0.00067\pm 0.00019`$
$`\xi `$ $`=`$ $`0.000015\pm 0.000074`$
$`\delta \alpha _s`$ $`=`$ $`0.0016\pm 0.0032`$
The correlation among the fit variables are shown in Table IV while the constraints from various observables in the $`\delta s^2`$$`\xi `$ plane are shown in Fig. 2. The quality of the fit was $`\chi ^2=25.6/(193)`$ with the largest contributions coming from $`A_{\mathrm{FB}}(b)`$ (5.3) and $`\sigma _{\mathrm{had}}^0`$ (3.6). With such a large $`\chi ^2`$, it is evident that including the $`X`$–corrections do not improve the agreement between theory and experiment.

To convert the limit on $`\xi `$ into a limit on $`M_X`$, we must assume a value for $`g_X`$. For $`g_X=g0.65`$, the $`1\sigma `$ ($`2\sigma `$) upper bound on $`\xi `$ translates into:

$`M_X860(580)\mathrm{GeV}.`$

For $`g_X=g^{}0.35`$, the $`1\sigma `$ ($`2\sigma `$) bound is

$`M_X370(220)\mathrm{GeV}.`$

Interestingly enough, these bounds agree with that derived in Ref.  which neglected both $`Z`$$`X`$ mixing and oblique corrections.
2. $`\alpha =0`$, $`\beta =\gamma =1.5`$ case:

$`\delta s^2`$ $`=`$ $`0.00063\pm 0.00019`$
$`\xi `$ $`=`$ $`0.00008\pm 0.00014`$
$`\delta \alpha _s`$ $`=`$ $`0.0007\pm 0.0034`$
The correlation among the fit variables are shown in Table V while the constraints from various observables in the $`\delta s^2`$$`\xi `$ plane are shown in Fig. 3. The quality of the fit was $`\chi ^2=25.3/(193)`$ with the largest contributions coming from $`A_{\mathrm{FB}}(b)`$ (4.7) and $`A_{\mathrm{LR}}`$ (3.3). For $`g_X=g0.65`$, the $`1\sigma `$ ($`2\sigma `$) upper bound on $`\xi `$ translates into:

$`M_X1100(500)\mathrm{GeV}.`$

For $`g_X=g^{}0.35`$, the $`1\sigma `$ bound is

$`M_X490\mathrm{GeV}.`$

The $`2\sigma `$ limit on $`\xi `$ does not lead to a constraint on $`M_X`$ in this case since

$`{\displaystyle \frac{m_Z^2}{M_X^2}}\mathrm{ln}{\displaystyle \frac{M_X^2}{m_Z^2}}{\displaystyle \frac{1}{e}},`$

with the maximum at

$`{\displaystyle \frac{m_Z^2}{M_X^2}}={\displaystyle \frac{1}{e}}.`$

Since our analysis assumes $`m_Z^2M_X^2`$, the approximation breaks down in the environs of this scale anyway, invalidating any limits we may obtain.

The limits for other choices of $`\alpha `$, $`\beta `$, and $`\gamma `$ are similar. In Figs. 4 and 5, we plot the bounds on $`\xi `$ and $`M_X`$ for the $`\alpha =0`$ models as functions of $`\beta =3\gamma `$. As we can see, $`M_X`$ is generally required to be of the order of a few hundred GeV.

## V Discussion and Conclusions

In this paper we have considered a class of models with an abelian factor group of type $`B(\alpha L_e+\beta L_\mu +\gamma L_\tau )`$ and have explored some of their phenomenological consequences. In all cases considered, the quality of the fit to $`Z`$–pole electroweak observables is not improved over that of the Standard Model. The new physics parameter $`\xi `$ violates lepton universality and is strongly constrained by the leptonic observables. The introduction of this parameter into the fit does not reconcile the experimental values of $`A_{\mathrm{LR}}`$ and $`A_{\mathrm{FB}}(b)`$. Thus the model does not provide a solution to the $`A_b`$ anomaly. We find that, under the assumption that the $`X`$ boson is heavier than the $`Z`$, the $`Z`$–pole observables require that the mass of the extra gauge boson be of order a few hundred GeV.

In this analysis we have considered only kinetic mixing of the $`X`$ and $`Z`$ bosons due to SM particles between the scales $`M_X`$ and $`m_Z`$, but more complicated versions of this model are possible. For variants in which non–SM particles charged under the $`U(1)`$’s decouple above $`M_X`$ and cause the COC to be violated, the mixing will occur over a larger momentum range. If the scalar sector of the model includes fields which transform non–trivially under both $`U(1)`$’s, then their acquiring VEV’s can lead to mass mixing between the $`X`$ and the $`Z`$ . These additional sources of mixing may either dilute or sharpen the constraints obtained here, but must be considered on a model by model basis since they depend critically on the specifics of each model.

## Acknowledgements

This research is supported in part by the U.S. Department of Energy, grant DE–FG05–92ER40709, Task A.


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# Geometric frustration in the mixed layer pnictide oxides

## I Introduction

Clean systems of interacting moments have been studied extensively by analytic and numerical techniques. Although simplified models like Ising, Heisenberg, and Hubbard retain only the most fundamental interactions observed in real materials, they remain tractable to current theoretical techniques, and the study of their ordered phases in various regions of parameter space has contributed enormously to our understanding of magnetic phenomena and the physics of correlated systems.  However, real materials are never clean. There is often frustration due to competing interactions and disorder in the interaction strengths.

Competing interactions that cause magnetic frustration can have many origins, lattice geometry, magnetic and non-magnetic impurities. In three dimensions, helical magnetic order has been observed when geometric frustration is accompanied by anisotropy.  Spin glasses phases are observed when frustration is accompanied by random disorder.  It has also been suggested that some non-collinear spin ordered structures belong to a new chiral universality class.  The systems we study are essentially two dimensional and contain no anisotropic terms or disorder. Frustration is caused by the lattice geometry. Our primary focus is the orthogonal magnetic structure observed in the mixed layer pnictide oxides.

The pnictide oxides of type $`A_2Mn_3Pn_2O_2(A=Ba,Sr;Pn=As,Sb)`$ are layered antiferromagnets that contain two distinct square planes of manganese atoms arranged in a lattice of space group symmetry $`I4/mmm.`$ In one layer, manganese is bonded to oxygen in a planar $`CuO_2`$ arrangement, $`MnO_2^2.`$ In a second layer, it is bonded to a pnictogen in a tetrahedral structure, $`MnPn_2^2,`$ where pnictogen atoms project alternately above and below the plane defined by the manganese atoms. From here on we denote the two layers as Mn(1) for $`MnO_2^2`$ and Mn(2) for $`MnPn_2^2.`$ The Mn atoms from the two planes are arranged so that a site in the Mn(1) layer sits directly above and below the center of a square plaquette of Mn atoms in the Mn(2) layer. The manganese carry a spin $`S=5/2.`$ Frustration can enter through nearest neighbor interlayer coupling. A more detailed investigation of these systems has been reported elsewhere.

## II Model

In all the pnictide oxides except $`Sr_2Mn_3As_2O_2`$ there is long range order in the planes that eventually gives rise to weak $`3D`$ order. In the compound $`Sr_2Mn_3As_2O_2,`$ there is only short range order in the Mn(1) planes. The ability of ordered planes to drive c-axis order has been investigate before in the case of layered antiferromagnets.  In $`Sr_2Mn_3Sb_2O_2`$, magnetic order in the Mn(1) layers is established along the a-axis of the magnetic unit cell, while in the Mn(2) layers the magnetization is along the c-axis. Hence there is an orthogonal alignment between neighboring layers. Such an ordered state is not without precedent.  However, the different temperatures at which the layers order ($`T_{Mn2}300K`$ and $`T_{Mn1}65K`$) and the symmetry of the frustrated interlayer interactions which leads to cancellation suggest a system of two independent Néel ordered layers. Previous work has shown that this is not always the case, as thermal or quantum fluctuations (in frustrated systems) can lift the degeneracy of the system to select a single state.

To study the effect of frustration on the ground state magnetic order of the pnictide oxides, we developed a simple model of classical Heisenberg spins with nearest neighbor intra- and interlayer interactions. The basic structural unit is a set of two layers, one each of type Mn(1) and $`Mn2`$ (see Fig. 1). The Mn(2) layer has a lattice constant $`a=1`$ and contains $`n^2`$ sites. The Mn(1) layer is larger by a factor $`\sqrt{2}`$ and is rotated by $`\pi /4`$ with respect to the lattice directions of the other layer. The Mn(1) layer contains $`n^2/2+n+1`$ spins. Note that the interlayer coordination is not the same for spins on the two layers. A spin on the Mn(1) plane is coupled to four spins on the Mn(2) plane, and each spin in the Mn(2) plane is coupled to only two spins on the Mn(1) plane.

The Hamiltonian for our bilayer model is written as

$`H`$ $`=`$ $`J_1{\displaystyle \underset{i,\stackrel{}{\delta }_1}{}}\stackrel{}{S}_i^{(1)}\stackrel{}{S}_{i+\stackrel{}{\delta }_1}^{(1)}+J_2{\displaystyle \underset{i,\stackrel{}{\delta }_2}{}}\stackrel{}{S}_i^{(2)}\stackrel{}{S}_{i+\stackrel{}{\delta }_2}^{(2)}`$ (1)
$`+`$ $`J_{}{\displaystyle \underset{i,\stackrel{}{\delta }_{}}{}}\stackrel{}{S}_i^{(\alpha )}\stackrel{}{S}_{i+\stackrel{}{\delta }_{}}^{(\beta )}.`$ (2)
The constants $`J_1,J_2,`$ and $`J_{}`$ represent the Mn(1) and Mn(2) intralayer couplings and the interlayer coupling, respectively. The summations of $`\stackrel{}{\delta }_\mu `$ are over nearest neighbors to site $`i.`$ For classical spins, one has $`|\stackrel{}{S}|=(S_x^2+S_y^2+S_z^2)^{1/2}=1`$. The relatively large spin-$`5/2`$ of the Mn atoms in the pnictide oxides makes this a reasonable approximation.

We studied the equilibrium physics of our model by a single spin flip Monte Carlo algorithm. We have addressed concerns about proper sampling of phase space by performing simulations with random and ordered initial configurations. We have also considered the effects of the boundary on our finite simulations by employing a few different boundary conditions: open, periodic, and periodic with an effective field on the Mn(1) edge sites. In all cases considered, we found no qualitative difference in our results due to the initial configuration or the conditions imposed at the boundary.

To determine the relative orientation between neighboring spins, either within the same layer or in different layers, we measured a collinear

$$C_{}^{\alpha ,\beta }=\frac{1}{zN_\alpha }\underset{i}{}\underset{\stackrel{}{\delta }}{}(\stackrel{}{S}_i^\alpha \stackrel{}{S}_{i+\stackrel{}{\delta }}^\beta )^2,$$
(3)
and a perpendicular

$$C_{}^{\alpha ,\beta }=\frac{1}{zN_\alpha }\underset{i}{}\underset{\stackrel{}{\delta }}{}(\stackrel{}{S}_i^\alpha \times \stackrel{}{S}_{i+\stackrel{}{\delta }}^\beta )^2$$
(4)
spin-spin correlation function. Here summations are performed over all nearest neighbors $`\stackrel{}{\delta }`$ of site i and then over all sites in the lattice; $`z`$ is the coordination number and $`N_\alpha `$ is the number of sites in layer $`\alpha .`$ Intralayer correlations are denoted by $`\alpha =\beta `$ and interlayer correlations are represented by $`\alpha \beta .`$ We stress that $`C_{}`$ and $`C_{}`$ measure local correlations. For classical Heisenberg spins, these correlations take on the simple forms $`C_{}=\mathrm{cos}^2\theta `$ and $`C_{}=\mathrm{sin}^2\theta .`$ In the high temperature, paramagnetic, limit, the values $`C_{}=1/3`$ and $`C_{}=2/3`$ are obtained. We also measured the magnetization and staggered magnetization of each layer.

## III Results and Discussion

From the experimental data, representative couplings would set the Mn(2) intralayer exchange to be stronger than the Mn(1) intralayer exchange, with the interlayer interaction weaker by at least an order of magnitude. Therefore, experimentally motivated couplings in our model were set to $`J_2=2.0,J_1=1.0`$ and $`J_{}=0.1.`$ For the results presented herein, systems with $`1600`$ spins per Mn(1) layer and $`841`$ spins per Mn(1) were equilibrated for $`15,000`$ to $`25,000`$ sweeps followed by $`15,000`$ measurement sweeps with $`1025`$ sweeps between measurements. One Monte Carlo sweep denotes an update of all spins on the lattice.

Our results for a bilayer model indicate that, as a function of temperature, the moments within each layer began to order when the temperature dropped below the respective energy scale, e.g., $`T=J_1`$ for Mn(1) moments and $`T=J_2`$ for Mn(2) moments. However, the eventual ground state was a system of two Néel ordered layers with an arbitrary orientation between the magnetization directions. In a simulation with four layers (i.e., a layered sequence $`Mn1Mn2Mn1Mn2`$) and periodic boundary conditions along the c-axis, we observed the same qualitative behavior as a function of temperature (see Fig. 2). We emphasize that the interlayer spin-spin correlation function, $`C_{}^{1,2},`$ remained at the paramagnetic limit down to low temperatures, $`T\stackrel{<}{}J_{}.`$

We also studied the effect of the strength of frustration on the magnetic ground state. To do this, we fixed the temperature and swept in values of $`J_{}.`$ For a bilayer model with $`J_{}<0.25,`$ we observed two Néel ordered layers with a paramagnetic interlayer orientation, i.e., $`C_{}^{1,2}1/3`$ or independent layers. As $`J_{}`$ was increased, the two Néel ordered layers moved towards a collinear state. We observed this behavior independent of the initial configuration (see Fig. 3).

An explanation of these results can be understood by considering the physics of two simpler models, a zigzag lattice and a diagonal lattice, (refer to Ref. ). In the zigzag lattice the frustration is along one crystalline direction; this geometry is similar to the Mn(2) to Mn(1) interlayer interaction. In the limit of weak $`J_{},`$ a uniformly canted state is established in the zigzag lattice with orthogonal order obtained in the limit $`J_{}0.`$ In the diagonal lattice, one has the equivalent of the $`J_1J_2`$ model. This interlayer geometry is analogous to the coupling of Mn(1) sites to Mn(2) sites. In the limit of weak $`J_{},`$ the diagonal lattice is composed of two Néel ordered layers with a collinear alignment. Hence, at weak frustration, it is the competition between these two tendencies in the experimental model that leads to a paramagnetic orientation with large fluctuations. In the case of strong frustration, $`J_{}>0.5,`$ the zigzag and diagonal geometries both select a collinear interlayer arrangement.

An orthogonal state for our bilayer model can be found but this phase occurs at couplings strengths that are not supported by experiments (refer to Ref. ). In the case where $`J_2=0,`$ the resultant model is a network of intersecting zigzag chains. By setting $`J_{}=1`$ and sweeping in $`J_1`$ a transition to a uniformly canted state was observed in the limit of large $`J_1`$. For a model with $`J_2=J_{}=1.0,`$ we observed a Néel ordered Mn(2) layer and a paramagnetic Mn(1) layer, but with Mn(1) spins orthogonal to the local Mn(2) environment, for $`J_10.25`$. At $`J_1>0.25`$ the system tended toward a state with collinear alignment.

We conclude that frustration caused by nearest neighbor interactions, both intra- and interlayer, in the mixed layer pnictide oxides is not sufficient to explain the long range orthogonal order that is observed experimentally. However, recent work on mixed metal pnictide oxides does indicate that the two distinct layers do not behave independently.  In these systems, it is likely that other terms in the Hamiltonian, e.g., ion anisotropies arising from spin-orbit effects, are required to explain the magnetic behavior.

We acknowledge the generous support of Campus–Laboratory Collaboration of the University of California, the Materials Research Institute at Lawrence Livermore National Laboratory. We thank Rajiv Singh and Tadashi Ozawa at the University of California, Davis for many useful discussions. We also thank D.P. Landau at the Center for Simulational Physics at the University of Georgia, Athens for helpful suggestions. Work at Lawrence Livermore National Laboratory performed under the auspices of the U.S. Department of Energy under contract number W-7405-ENG-48.


text:
# Continuum in the spin excitation spectrum of a Haldane chain, observed by neutron scattering in CsNiCl3.

\[

## Abstract

The spin excitation continuum, expected to dominate the low-energy fluctuation spectrum in the Haldane spin chain around the Brillouin zone center, $`q=0`$, is directly observed by inelastic magnetic neutron scattering in the $`S=1`$ quasi-1D antiferromagnet CsNiCl3. We find that the single mode approximation fails, and that a finite energy width appears in the dynamic correlation function $`𝒮(q,\omega )`$ for $`q0.5\pi `$. The width increases with decreasing $`q`$, while $`𝒮(q,\omega )`$ acquires an asymmetric shape qualitatively similar to that predicted for the 2-magnon continuum in the nonlinear $`\sigma `$-model.

\]

Experiments on low-dimensional magnets are an invaluable source of insight into the fundamental properties of quantum spin models and field theories, many of which are still awaiting theoretical solutions. A vivid example is provided by the one-dimensional (1D) $`S=1`$ Heisenberg antiferromagnet (HAFM). It was conjectured by Haldane , and then confirmed by experiments  and numerical studies , that its ground state (GS) exhibits a robust quantum disorder, characteristic of the 1D nonlinear $`\sigma `$ model (NL$`\sigma `$M). In striking contrast with the almost ordered ”marginal liquid” state of the $`S=1/2`$ chain , the Haldane GS is a ”dense spin gas”, with a short correlation length of $`\xi 6`$ lattice repeats, and a gap $`\mathrm{\Delta }_H0.41J`$ ($`J`$ is the exchange coupling) in the spin excitation spectrum. The excitations’ spectral weight is concentrated in a long-lived massive triplet mode in the vicinity of the Brillouin zone (BZ) boundary $`q=\pi `$, somewhat similar to the spin-wave doublet in the classical S$`1`$ AFM with easy-axis anisotropy . Any remains of the spectacular continuum at $`q\pi `$, found in the $`S=1/2`$ HAFM chain , is attributed to 3(5,7,…)-magnon states, and predicted to be extremely weak . Although no quantitative theory of the excitation spectrum in the whole BZ exists, a continuum is expected in the vicinity of the zone center $`q=0`$, where the lowest energy excitations are pairs of $`q\pi `$ magnons.

The two-magnon nature of the lowest excited state in the 1D $`S=1`$ HAFM at $`q0`$ was first stipulated by the Monte Carlo (MC) numerical study . It established, that the gap in the magnon spectrum at $`q=0`$ is about twice as large as that at $`q=\pi `$. It was later supported by MC simulations on larger systems , and exact diagonalization (ED) for rings with up to 18 spins . A semi-quantitative illustration of the lattice periodic quasiparticle dispersion, crossing the two-particle energy at a $`q\pi /2`$, was obtained in the physically motivated variational theory , based on the mapping of the spin Hamiltonian on a system of spinless fermions. Not only does this simple theory correctly capture the fermion-like nature of the $`q\pi `$ magnons observed in experiment , but it also gives a correct functional form for the single-magnon dispersion,

$$\epsilon (q)=\sqrt{\mathrm{\Delta }_H^2+v^2\mathrm{sin}^2q+\alpha ^2\mathrm{cos}^2\frac{q}{2}},$$
(1)
which for $`q\pi /2`$ is in a very good agreement with MC . In fact, the dispersion, measured by neutron scattering in the Haldane chain compound NENP , was found to coincide with (1) in a large part of the BZ, at $`q0.3\pi `$, if the parameter $`\alpha `$ is adjusted from $`\alpha 2.5J`$  to $`\alpha 1.45J`$. In this paper we use (1) to describe the 1D excitation spectrum in CsNiCl3 (solid lines in Fig.1,3). We find that it gives an excellent fit to the measured excitation energies, bringing an end to the existing controversy . Using $`J=2.275`$ meV, independently determined from the high field magnetization , we obtain $`v=2.49(4)J`$, in a remarkable agreement with the numerical result . Most importantly, we find that spectral density deviates from the SMA at $`q0.5\pi `$, and present the first resolved measurement of the continuum part of the excitation spectrum of a Haldane spin chain.

In spite of extensive theoretical evidence for existence of the $`q0`$ continuum in the spectrum of a 1D $`S=1`$ HAFM, its limits and extent remain unclear and controversial, while its experimental characterization is considered practically impossible because of the rapid decrease of the static spin structure factor $`𝒮(q)=𝒮(q,\omega )d(\mathrm{}\omega )`$ at small $`q`$. This follows from the first moment sum rule , which establishes an exact relation between $`𝒮(q)`$ and the excitation average energy $`\epsilon (q)=(\mathrm{}\omega )𝒮(q,\omega )d(\mathrm{}\omega )/𝒮(q,\omega )d(\mathrm{}\omega )`$. For the 1D HAFM,

$$𝒮(q)=\frac{2}{3}E_{GS}\frac{(1\mathrm{cos}q)}{\epsilon (q)},$$
(2)
where $`E_{GS}=1.40(0)J`$  is the GS energy per site. For a gapful spectrum $`𝒮(q)`$ of (2) vanishes $`q^2`$ at $`q0`$. Where the SMA holds, $`𝒮(q)`$ is uniquely determined by the dispersion, $`\epsilon (q)\epsilon (q)`$. In addition, experimental characterization of the continuum is challenged if the excitation spectrum is split by the anisotropy, as in NENP and related Ni-organic model compounds, or if the excitations acquire a temperature-activated damping.

CsNiCl3 is one of the most isotropic and best studied quasi-1D $`S=1`$ HAFM model compounds (see  and references therein). It has a hexagonal crystal structure, space group P63/mmc; at $`T=1.5`$ K the lattice spacings are $`a=7.12`$Å, $`c=5.9`$Å. Chains of Ni2+ ions run along the $`c`$ axis and form a triangular lattice in the $`ab`$ plane. There are two equivalent ions per $`c`$ spacing, so that $`𝑸=(h,k,l)`$ in reciprocal lattice units (rlu) corresponds to $`q=\pi l`$ in the 1D BZ of a chain. A very reliable estimate for the in-chain exchange coupling, $`J=2.275`$ meV, is obtained from the measured spin-flip (saturation) field $`H_s=4Jg\mu _BS=73.5`$ T . A spin-flop (reorientation) field $`H_{sf}1.9`$ T implies a negligible single-ion anisotropy, $`D0.002J`$.

We measured the dependence of the energy spectrum of the spin dynamic structure factor on the wavevector transfer along the chains for a CsNiCl3 sample made of two large crystals with total mass $`6.4(1)`$ g, at $`T=1.5`$ K. The sample was mounted with the $`(h,h,l)`$ zone in the scattering plane, and had effective mosaic spread $`<1^{}`$. To increase the data collection rate, the SPINS 3-axis cold neutron spectrometer at NIST Center for Neutron Research was equipped with a position sensitive detector (PSD), matched in size to the large PG(002) flat analysing crystal. The analyser’s central energy was fixed at $`E_f^{(0)}=4.2`$ meV; its angular acceptance was $`9^{}`$. Calibration of the neutron final energy and the sensitivity across the PSD was done using elastic incoherent scattering from Vanadium. Beam divergence was defined by the 58Ni neutron guide and a $`80^{}`$ radial collimator in front of the PSD. To perform energy scans at constant $`q=\pi l`$, the wavevector transfer along $`[110]`$ was varied, so that chains were always aligned with the analyser  Bragg wavevector $`𝝉_A`$. Typical variation of $`h`$, imposed by this condition, is illustrated by the right and top axes of Fig. 1, which shows the contour plot of the raw spectral density of the scattering intensity ($`I(q,E)/I(q,E)𝑑E`$), with the $`q`$-dependent flat background subtracted. It is evident from Fig. 1, that the spectrum acquires a finite width in energy at $`l0.5`$. Although the effect is somewhat exaggerated by the resolution, careful accounting for the latter shows that intrinsic width, where it is non-zero, accounts for $`2/3`$ of the total width. Curves show the prediction of , obtained from (1) with $`J=2.275`$ meV, $`\mathrm{\Delta }_H=0.41J,v=2.49J`$, and $`\alpha =v`$.

For the quantitative analysis of the energy dependence of the measured cross-section, we use the normalized scattering function of the damped harmonic oscillator (DHO), parametrized in terms of the position $`\omega _0`$, and the full width at half maximum (FWHM) of the corresponding antisymmetrized Lorentzian peak . Alternatively, to describe the asymmetric peak shape at lower $`q`$, we use a ”half-Lorentzian” truncated DHO (TDHO), which is obtained by multiplying the above by $`\theta (\omega ^2\omega _0^2)`$. The TDHO fits to several constant-$`q`$ scans are shown in Fig. 2. As quantified by $`\chi ^2`$ in Fig. 3(d), TDHO is in better agreement with experiment at $`q0.5\pi `$, where a sharper onset of the scattering at low energies, characteristic of a continuum, is observed. Note, that an opposite asymmetry  would result from the interplay of the dispersion with the instrument resolution.

Peak parameters, refined for both DHO and TDHO fits, are detailed in Fig. 3. The dispersion of the center of mass of the excitation spectrum, captured by the position of the DHO peak (circles in Fig 1(a)), is nicely described by (1). For $`J=2.275`$ meV, the best fit, shown in the figure, gives $`\mathrm{\Delta }_H=0.34(6)J`$, $`v=2.49(4)J`$, and $`\alpha =1.1(4)`$. While at $`q0.9\pi `$ the spectrum is not very sensitive to $`\mathrm{\Delta }_H`$, the agreement of the magnon velocity $`v`$ with calculations  is impressive. The energy integrated intensity of both DHO and TDHO peaks, Fig. 3(b), is in good agreement with the sum rule (2). A slight deviation, concomitant with non-zero peak energy width (Fig. 3(c)), is due to the extra intensity in the unphysical high-energy tail, and can be completely removed by imposing an upper boundary on the continuum.

The peaks at $`q0.5\pi `$, are very similar in shape and intensity to the two-magnon continuum, calculated for the 1D NL$`\sigma `$M , which correctly describes the $`S=1`$ HAFM chain in the vicinity of $`q=\pi `$. We show the NL$`\sigma `$M prediction by dotted lines in Fig 2. Even though we used the realistic magnon dispersion (1), instead of the relativistic form $`\epsilon (q)=\sqrt{\mathrm{\Delta }_H^2+(v\stackrel{~}{q})^2},\stackrel{~}{q}=q\mathrm{mod}\pi `$, which fails for $`\stackrel{~}{q}0.2\pi `$, the calculated continuum is still too high in energy. In fact, this discrepancy does not simply show the limitation of the $`\sigma `$-model, but also reveals the importance of magnon interactions. Indeed, a careful examination of Figs. 1, 3(a) shows, that the lower boundary of the observed continuum lies below the lowest energy of two non-interacting magnons. This could be understood, if there is an attraction between the quasiparticles, which form the continuum states.

To understand how our findings compare with existing results, it is important to realize that the extent of the observed continuum is rather small, as it should be, according to the calculations . At $`q=0.3\pi `$, the FWHM is $`0.3J`$, or only $`15\%`$ of the peak energy, and requires high resolution and low temperature, $`T0.3J`$, to be detected. Previous attempts to measure the in-chain dispersion in CsNiCl3  were, on the contrary, done with rather coarse resolution of the thermal neutron spectrometer, and at $`T0.4J`$, where temperature damping dominates the spectral width. It is more interesting to compare our data with the neutron scattering study in NENP , where the authors measured the dispersion for $`q0.3\pi `$ at $`T0.01J`$, and found no appreciable deviation from the SMA. Consequently, a picture for the excitation spectrum of the 1D $`S=1`$ HAFM, where a single-mode dispersion merges into a broad, but unmeasurable, continuum at $`q<0.3\pi `$, became broadly popular . The results of  are, however, easily reconciled with our data, if we note that, to observe magnetic scattering at small $`q`$, the authors had to relax the spectrometer resolution so much that almost a quarter of the 1D dispersion was within their wavevector acceptance. The effect we observe is simply unresolved in such a measurement. The splitting of the spectrum by single-ion anisotropy, which is rather large in NENP , presented another obstacle to the characterization of the continuum. A crossover to a continuum at $`q\pi /2`$ is also supported by numerical calculations .

Finally, the main disadvantage of CsNiCl3 as a model 1D HAFM is the supercritical inter-chain coupling $`J_{}`$, which leads to a 3D order with the propagation vector $`𝑸_0=(1/3,1/3,1)`$, at $`T_N4.8`$ K. The relevance of the Haldane conjecture in this situation was the subject of a long-lasting controversy. It was established that a gap opens in the spin excitation spectrum at $`T>T_N`$, and in this so-called ”1D phase” it recovers the features of a Haldane chain. However, since $`T_N0.2J`$, the spectra also acquire significant temperature broadening . In fact, we argue that 3D order in CsNiCl3 is so weak, that even at $`T0`$ it causes no significant change in the spectrum throughout the better part of the BZ. This agrees with the simple physical argument that excitations whose energies are sufficiently large compared to $`J_{}`$ are not sensitive to it. Indeed, elastic Bragg intensity, corresponding to the ordered spin value $`S=0.5`$, observed in experiment , accounts for only $`S^2/(S(S+1))=12.5\%`$ of the spin fluctuation spectrum. In the 1D $`S=1`$ HAFM this fraction of the spectral weight is concentrated in the tiny region of the BZ, at $`|q|0.98\pi `$. Experiments also show, that the Haldane gap triplet mode is split in the 3D ordered phase only in the close vicinity of the magnetic Bragg peaks, at $`|q|0.9\pi `$, where the Goldstone acoustic magnons appear .

To quantify our arguments, we consider corrections to the $`𝒮(𝒒)`$ of (2) for the ordered quasi-1D HAFM. The right-hand side is modified in three ways. First, the exchange energy of an individual chain changes on account

of the static order. In the mean field (MF) approximation, at $`S0.5`$, it increases by $`S^2/(2\chi _\pi )`$, which is less than $`0.5\%`$, due to the large static staggered susceptibility of a Haldane chain $`\chi _\pi 22/J`$ . Second, the numerator has to be amended by adding the interchain correlation, $`_{\beta ,𝝉_{}}J_{}(1\mathrm{cos}(𝒒_{}𝝉_{}))\overline{S_𝐑^\beta S_{𝐑+𝝉_{}}^\beta }`$, $`𝒒_{}`$ being the wavevector component, perpendicular to the chain. In MF this is $`(J_{}(0)J_{}(𝒒_{}))S^2/2(9/2)J_{}S^2`$, where $`J_{}(𝒒_{})`$ is the Fourier transform of the interchain coupling, and can be neglected for $`\frac{9}{2}J_{}S^2\frac{2}{3}E_{GS}(1\mathrm{cos}q)`$. Finally, the interchain dispersion appears, which changes the magnon average energy in the denominator. In the random phase approximation (RPA), $`\epsilon (q,𝒒_{})\epsilon (q)\sqrt{1+\chi _qJ_{}(𝒒_{})}\epsilon (q)+𝒮(q)J_{}(𝒒_{})`$, where $`\epsilon (q)`$ and $`\chi _q=2𝒮(q)/\epsilon (q)`$ are the magnon energy and the spin susceptibility for a single chain. From the boundaries of the interchain dispersion at $`q=\pi `$, measured for CsNiCl3 in  at $`T10`$ K, and using $`\chi _{\pi ,T0.4J}0.74\chi _{\pi ,T=0}`$ , we find $`max\{J_{}(𝒒_{})\}min\{J_{}(𝒒_{})\}=9J_{}0.3J`$. Plugging this value in the above estimates, we conclude, that the purely 1D expression for the static structure factor (2), and, by definition, the energy integrated scattering intensity, holds for CsNiCl3 within $`\pm 5\%`$ at $`0.3\pi q0.7\pi `$, and within $`\pm 10\%`$ at $`0.2\pi q0.8\pi `$.

Thus, our measurements present a detailed characterization of the non-hydrodynamic part of the excitation spectrum in the 1D $`S=1`$ HAFM. We find that single-mode dispersion gradually crosses over to a narrow continuum at $`q0.5\pi `$. The continuum starts below the lowest possible energy of the two non-interacting magnons, indicating their attraction.

We gratefully acknowledge discussions with C. Broholm, L.-P. Regnault and A. Zheludev, which inspired us throughout this study. This work was carried out under Contract DE-AC02-98CH10886, Division of Materials Sciences, US Department of Energy. The work on SPINS was supported by NSF through DMR-9986442.


text:
# Point defects on III-V semiconductor surfaces

## I Introduction

The role of intrinsic point defects in determining the electronic structure of surfaces is a topic that has been debated extensively. They may act as compensation centers and may thus be responsible for Fermi-level pinning at the surface. Consequently, electrically active point defects have been commonly assumed to determine Schottky-barrier heights on metal-covered surfaces . Point defects might also act as nucleation centers for crystal growth and thus influence the surface and interface morphology of devices. Despite the importance of these issues little is known about the basic properties of surface point defects, such as atomic geometry, position of charge-transfer levels, and equilibrium concentration. In the following we will describe how first-principles calculations can be employed to identify the basic properties of surface point defects. Calculations have been performed for GaAs, GaP, and InP. In the present paper we will limit ourselves mainly to GaAs as a model system. Results for vacancies on GaP  and InP  were published recently.

## II Computational Method

In order to investigate the above noted questions, we performed density-functional theory (DFT) calculations employing the local-density approximation (LDA) for exchange and correlation. Details about the method and extensive convergence tests can be found in Refs. . Surface point defects were calculated with six-layer thick slabs. The (110) surface had a ($`2\times 4`$) periodicity in the \[$`001`$\] and \[$`1\overline{1}0`$\] direction, respectively (for the definition of lattice orientations see the coordinate system in Fig. 1a). Test calculations showed that these supercells are large enough to calculate relaxation geometries, electronic structure, and formation energies of point defects accurately .

Using the total energy $`E`$ as calculated for the defect and the surface systems we obtain the defect-formation energies $`E_\mathrm{f}`$ as a function of the cation or anion chemical potential and the position of the surface Fermi level $`E_{\mathrm{Fermi}}`$. Here we chose the anion chemical potential $`\mu _{\mathrm{As}}`$. To give an example, the formation energy of an arsenic surface vacancy in the charge state $`q`$, $`V_{\mathrm{As}}^q`$, is:

$$E_\mathrm{f}(V_{\mathrm{As}}^q)=E(V_{\mathrm{As}}^q)E(\mathrm{slab})+\mu _{\mathrm{As}}+qE_{\mathrm{Fermi}}.$$
(1)
Here $`E(V_{\mathrm{As}}^q)`$ is the total energy of the system with and $`E(\mathrm{slab})`$ that of the system without a vacancy. The chemical potential of $`\mathrm{As}`$ is controlled by the $`\mathrm{As}`$ partial pressure and temperature. It can be varied from gallium-rich ($`\mu _{\mathrm{As}}=\mathrm{\Delta }H_f`$) to arsenic-rich conditions ($`\mu _{\mathrm{As}}=0`$) , where $`\mathrm{\Delta }H_f=0.7`$ eV is the heat of formation of GaAs. In Fig. 2, $`E_\mathrm{f}`$ is plotted as a function of $`E_{\mathrm{Fermi}}`$. For each point defect and $`E_{\mathrm{Fermi}}`$ only the charge state with minimum formation energy is shown. According to Eq. (1) the charge state of a defect is given by the slope of the curve. The points where the curve changes it’s slope define the positions of $`E_{\mathrm{Fermi}}`$ at which the defect changes it’s charge state, i.e. the charge-transfer levels of the defect.

## III Atomic and electronic structure of point defects

For several reasons the (110) surface of III-V semiconductors is ideally suited for the study of intrinsic point defects. (i) It is the cleavage plane of these materials and high quality surfaces with a low concentration of steps and defects can be prepared by cleaving wafers. Scanning tunneling microscope (STM) experiments achieving atomic resolution on these surfaces showed point defects such as vacancies and adatoms in a detailed manner . (ii) The surface does not reconstruct but undergoes a relaxation that is characterized by a buckling of surface anions and cations. We calculate the buckling angle to be $`29^{}`$ for GaAs in good agreement with DFT calculations  as well as experimental low-energy electron diffraction analysis . The point-group symmetry of the surface is $`C_{1\mathrm{h}}`$ with a single mirror plane pointing in the \[$`1\overline{1}0`$\] direction. (iii) With the exception of GaP the fundamental band gap of the defect-free surface is free from surface bands. Therefore the presence of point defects with energy levels in the band gap might notably affect the electronic properties of the surface.

### A Antisite defects

Our calculations show that arsenic antisite $`\mathrm{As}_{\mathrm{Ga}}`$ defects in the surface layer of GaAs show a rather large displacement of $`0.5`$ Å in the \[$`00\overline{1}`$\] and \[$`110`$\] directions (Fig.1a). Thus the defect atom is nearly in the same plane as the surface anions: The large surface buckling between anions and cations of the defect-free surface is locally lifted. The nearest neighbor atoms of $`\mathrm{As}_{\mathrm{Ga}}`$ and all other atoms in the cell show only small relaxations below $`0.2`$ Å and $`0.05`$ Å, respectively. This rather localized relaxation pattern is a typical feature of all surface point defects investigated. The atomic structure of the defect-free surface remains nearly unperturbed beyond second nearest neighbor atoms of surface point defects. As a further common feature of most point defects we find that the symmetry of the surface is well conserved by the defect relaxation. The only exception where we calculate a nonsymmetric relaxation to have a preferable formation energy is the positively charged anion vacancy which will be discussed in subsection III B.

The atomic relaxation of the gallium surface antisite $`\mathrm{Ga}_{\mathrm{As}}`$ is characterized by a downward and inward movement of the defect with respect to the surface arsenic atoms. The equilibrium position is shifted by $`0.5`$ Å and $`0.3`$ Å from the position of the surface anions in the \[$`00\overline{1}`$\] and \[$`110`$\] direction. The bond length to the neighboring Ga surface atoms is shortened by $`3`$ % compared to the defect-free surface.

Surface antisites on both sublattices do not show any charge-transfer levels inside the band gap. The calculation of the formation energies of the defects reveals that the neutral charge state is always preferable energetically. This is in contrast to antisites in the bulk which we calculate as double acceptors ($`\mathrm{Ga}_{\mathrm{As}}`$) and double donors ($`\mathrm{As}_{\mathrm{Ga}}`$) in agreement with previous theoretical studies . We therefore predict that surface antisites will remain charge neutral on intrinsic as well as on $`p`$\- or $`n`$-type doped material and that they do not alter the electronic properties of the (110) surface. We note that the antisites are electrically inactive at the surface only. Once incorporated into the bulk (e.g. at low temperatures where the surface concentration of defects will be frozen during growth) they become electrically active. This change in character is rather abrupt as we find antisites already in the second layer to be similar to bulk ones in terms of formation energy and electronic structure in agreement with other calculations .

### B Vacancies

As illustrated in Fig. 1 a vacancy might be derived from an antisite by removing the defect atom. By doing so the atoms surrounding the defect change their equilibrium positions significantly, and we find a very distinct relaxation pattern. The relaxations of the neutral surface vacancies on GaAs are shown in Fig. 1c,d. On both sublattices they are characterized by a comparatively large relaxation of the surface nearest neighbor atoms into the surface by $`0.5`$ Å ($`V_{\mathrm{Ga}}`$) and $`0.3`$ Å ($`V_{\mathrm{As}}`$). The neighboring atom in the second layer also relaxes into the void of the vacancy by $`0.5`$ Å for both defects. The $`C_{1\mathrm{h}}`$ symmetry of the defect-free surface is conserved by the relaxation of the neutral vacancies. The anion vacancy in the positive charge state, however, prefers a nonsymmetric, rebonded configuration where one of the surface cations approaches the cation in the second layer. The energy gain of this configuration compared to the symmetric relaxation is $`0.10`$ eV on GaP, $`0.07`$ eV on InP , and $`0.17`$ eV on GaAs. The latter value as well as the ground-state geometry is in good agreement with the result of $`0.16`$ eV by Zhang and Zunger  for $`V_{\mathrm{As}}`$ on GaAs.

Based on our calculations we find that surface vacancies are electrically active. They have an amphoteric character on all three materials investigated, i.e., they are positively charged on $`p`$\- and negatively charged on $`n`$-type material. $`V_{\mathrm{Ga}}`$ on GaAs has two charge-transfer levels $`E_{\mathrm{TL}}(+,0)`$ and $`E_{\mathrm{TL}}(0,)`$ in the lower half of the band gap while $`V_{\mathrm{As}}`$ is a negative U center with $`E_{\mathrm{TL}}(+,)`$ in the lower half of the band gap as shown in Fig. 2. We can therefore conclude that vacancies are efficient compensation centers for $`p`$\- and $`n`$-type conditions.

### C Adatoms

As a last type of surface point defects we have calculated anion adatoms. As illustrated in Fig. 1 we find two possible configurations: one in which the adatom is bonded to the surface anions ($`\mathrm{As}_{\mathrm{I1}}`$, Fig. 1a) and one with bonds to the surface cations ($`\mathrm{As}_{\mathrm{I2}}`$, Fig. 1b). In the configuration $`\mathrm{As}_{\mathrm{I1}}`$ the distance between the adatom and the arsenic surface atoms is $`2.61`$ Å in the neutral charge state while for $`\mathrm{As}_{\mathrm{I2}}`$ the distance to the surface gallium atoms is $`2.64`$ Å. The adatom is located $`1.1`$ Å ($`\mathrm{As}_{\mathrm{I1}}`$) and $`0.8`$ Å ($`\mathrm{As}_{\mathrm{I2}}`$) above the surface. The defect $`\mathrm{As}_{\mathrm{I1}}`$ bound to surface arsenic has an electronic structure similar to the surface vacancies showing two charge-transfer levels $`E_{\mathrm{TL}}(+,0)`$ and $`E_{\mathrm{TL}}(0,)`$ (Fig. 2). In contrast, $`\mathrm{As}_{\mathrm{I2}}`$, which bonds to the surface cations, is predicted to be negatively charged for all positions of the Fermi level except for extreme $`p`$-type conditions with $`E_{\mathrm{Fermi}}`$ below $`0.1`$ eV, where the neutral charge state is found to be stable.

Unlike previous first-principles calculations by Yi et al. the adatom $`\mathrm{As}_{\mathrm{I2}}`$ is determined as the preferred adsorption site over a wide range of the surface Fermi level (Fig. 2). Only for $`p`$-type conditions near the valence-band maximum $`\mathrm{As}_{\mathrm{I1}}`$ in the singly positive charge state has a lower formation energy than $`\mathrm{As}_{\mathrm{I2}}`$. For the neutral charge states the difference in formation energy is $`0.2`$ eV while Yi et al. report a difference of $`0.1`$ eV. This difference might be due to the limited size of the surface unit cell ($`2\times 2`$) and the use of the $`\mathrm{\Gamma }`$ point only for Brillouin zone integration as employed in Ref. .

## IV Formation energies and defect concentrations

Based on the formation energies as shown in Fig. 2 we identify the dominant point defects on the surface and how the concentration depends on the anion chemical potential and doping conditions. Under gallium-rich conditions the gallium antisite $`\mathrm{Ga}_{\mathrm{As}}`$ is lowest in formation energy (Fig. 2a). It is, however, not electrically active and thus can be excluded as a possible dopant or compensation center. The dominant point defect on GaAs under gallium-rich conditions is the arsenic vacancy $`V_{\mathrm{As}}`$, positively charged under $`p`$-type and negatively charged under $`n`$-type conditions. This conclusion changes if we consider arsenic-rich and $`p`$-type conditions. Then $`V_{\mathrm{Ga}}`$ and $`\mathrm{As}_{\mathrm{I1}}`$, both in the singly positive charge state, are almost degenerate in formation energy (Fig. 2b). With $`E_{\mathrm{Fermi}}`$ in the upper half of the band gap the negatively charged $`\mathrm{As}_{\mathrm{I2}}`$ is the defect with the lowest formation energy among all electrically active point defects. Fig. 2b also shows that the neutral $`\mathrm{As}_{\mathrm{Ga}}`$ has a negative formation energy under arsenic-rich conditions. This indicates that the surface is unstable against the formation of a complete layer of arsenic. Indeed, first-principles calculations of the surface energy show this structure to be lower in energy than the cleavage surface assuming extreme arsenic-rich conditions .

Based on the calculated formation energies we can immediately obtain the equilibrium concentration $`C`$ of point defects. Neglecting vibrational entropy contributions this quantity is determined by the number of possible sites $`C_0`$ where a defect can be formed, the formation energy $`E_\mathrm{f}`$, and temperature $`T`$:

$$C=C_0e^{\frac{E_\mathrm{f}(\mu _{\mathrm{As}},E_{\mathrm{Fermi}})}{k_\mathrm{B}T}}.$$
(2)
Here $`k_\mathrm{B}`$ is Boltzmann’s constant. Using this formalism, assuming room temperature, and taking into account the electrically active defect with the lowest $`E_\mathrm{f}`$ ($`0.47`$ eV for $`V_{\mathrm{As}}`$ under gallium-rich conditions with $`E_{\mathrm{Fermi}}`$ at the conduction-band minimum) we find a maximum equilibrium concentration of about $`10^6cm^2`$. The concentration decreases if we assume a situation where the Fermi level is fully pinned at the charge-transfer level of the vacancy at $`0.2`$ eV above the valence-band maximum. Then the formation energy becomes $`1.27`$ eV and the concentration is negligible ($`10^9cm^2`$). A simple analysis shows that pinning of the surface Fermi level by defects requires rather large concentrations of about $`10^{12}cm^2`$. This conclusion is consistent with combined STM and photoelectron spectroscopy measurements on InP(110), which showed significant surface band bending at concentrations of phosphorus surface vacancies higher than $`2\times 10^{12}cm^2`$. However, also for the phosphorus surface vacancy we find an equilibrium concentration (at $`430`$ K where the experiment has been performed) significantly below the experimentally observed defect concentration. We therefore conclude that the formation of vacancies is driven by kinetic mechanisms rather than as a result of thermal equilibrium. A possible kinetic processes on the surface is diffusion from the bulk driven by the lower formation energy of surface vacancies compared to their bulk counterparts.

## V Summary and conclusions

Density-functional theory has been used to study point defects on the (110) surface of GaAs. We identify antisites on both sublattices to be the defects with the lowest formation energy. They are not electrically active and can therefore be excluded as compensation centers on this surface. Among the electrically active point defects $`V_{\mathrm{As}}`$ is lowest in formation energy under gallium-rich conditions. For arsenic-rich conditions and $`n`$-type doping $`V_{\mathrm{Ga}}`$ and arsenic adatoms are predicted to be most important. The calculated formation energies allow the estimation of the equilibrium concentrations of surface defects. We have shown that the formation energy of all electrically active defects is too high to allow for equilibrium concentrations large enough to induce significant band bending at the surface. The high concentration of defects reported in recent experiments is thus related to kinetic effects.

This work was supported by the ‘Deutsche Forschungsgemeinschaft’ through ‘Sonderforschungsbereich’ 296 TP A5. We like to thank Ph. Ebert and K. Horn for stimulating discussions.


text:
# 1 Introduction

## 1 Introduction

The typical temperature scales in heavy-ion collisions at CERN-SPS energies, extracted from hadron abundances  and hadron transverse momentum spectra , are in the order of $`T_c`$ (or somewhat less), where $`T_c`$ stands for the expected deconfinement and/or chiral symmetry restoration temperature in strongly interacting matter. For temperatures around that value, a critical comparison of dilepton-producing channels suggests that, in the intermediate invariant mass region, the sum of various hadronic processes essentially equals the quark-antiquark annihilation rate into lepton pairs . Similarly, at lower invariant masses the various contributions to the lepton pair spectrum add up to produce a structure where the $`\rho `$ meson has acquired a considerable width . Remarkably, there also the net dilepton spectrum closely mimics that from a free gas of annihilating quarks and antiquarks . It is tempting to ascribe this duality of representations to a full or partial restoration of chiral symmetry. This interesting conjecture however needs yet to be put on a firm theoretical basis. We simply intent here to exploit its empirical power. The interested reader can consult references  for early analyzes,  for a recent review, and  for a recent application.

We employ here the $`q\overline{q}`$ rate as a convenient parametrization of the dilepton emissivity and analyze uniquely both the $`e^{}e^+`$ and $`\mu ^{}\mu ^+`$ channels of the dilepton spectra, obtained in sulfur and lead beam reactions at the CERN-SPS. We shall make use of the analytical simplification brought about by only considering this simple process, to attempt a global fit to the world data of lepton pair production in central heavy-ion collisions at SPS energies. Since we use the $`q\overline{q}`$ rate in the full invariant mass range considered and for the full time evolution of matter as well, one could phrase our approach as a test of an ”extended duality” hypothesis. Again, for the moment we refrain from attempting to formulate a theoretical foundation for this fact and we first seek to check its validity in a study of heavy-ion phenomenology.

The dilepton spectra are obtained by a convolution of a rate with the space-time evolution of matter. The time evolution is split up in several stages which can be dealt with separately: (i) First, on very short time scales there are hard initial processes among the partons, being distributed according to primary nuclear parton distributions, such as the Drell-Yan process (to leading order $`q\overline{q}l\overline{l}`$) and charm production (to leading order mainly $`ggc\overline{c}`$). (ii) On intermediate times scales there are the so-called secondary interactions among the constituents of the hot and dense, strongly interacting matter. This stage is often denoted as thermal era and the emitted dileptons as thermal dileptons. (iii) If the interactions among the hadrons in a late stage cease, there are hadronic decays into dileptons and other decay products.

In the present work we focus on a parametrization of the dilepton yield from stage (ii) with a minimal parameter set and assume that the background contributions from stages (i) and (iii) are known, either by up-scaling the Drell-Yan and open charm yields from $`pp`$ to $`AB`$ collisions or by using directly the experimentally determined hadronic cocktail. One should be aware that such a schematic description may suffer from several deficits, such as missing secondary Drell-Yan processes , or hadronic final state interaction of open charm  or non-equilibrium effects . Also, if the temperature is initially large enough, i.e. $`TT_c`$, and the matter resides in a deconfined state, one expects a dilepton spectrum being different from the simple $`q\overline{q}`$ rate both in the low-mass region  and in the intermediate-mass region  (cf. ).

The aim of the present work is to look for a minimal description of data in a similar spirit as one comfortably parametrizes the transverse momentum spectra of hadrons by effective slope parameters and afterwards maps on flow and freeze-out temperature and non-equilibrium components. One can also draw from experiences with direct photons, where a simple parametrization of hadronic rates has simplified calculations considerably .

Our paper is organized as follows. In section 2 the model for the dilepton emission rate is presented. The analyses of the experimental spectra are performed in section 3. Flow effects and time evolution effects are considered in section 4. The results are summarized in section 5. The calculation of the background contributions is explained in the appendix A.

## 2 Model parametrization

Let $`dN/(d^4xd^4Q)`$ be the Lorentz invariant dilepton production rate from matter in local thermal equilibrium being characterized by a temperature $`T`$, chemical potentials $`\mu _i`$, and four-velocity $`u^\nu `$ of the flow. We base the production rate  on the lowest-order quark-antiquark annihilation rate

$$\frac{dN}{d^4Qd^4x}=\frac{5\alpha ^2}{36\pi ^4}\mathrm{exp}\left\{\frac{uQ}{T}\right\},$$
(1)
where $`Q^\mu =(M_{}\mathrm{cosh}Y,M_{}\mathrm{sinh}Y,\stackrel{}{Q}_{})`$ is the lepton pair four-momentum with transverse mass $`M_{}`$, transverse momentum $`\stackrel{}{Q}_{}`$, related to the invariant mass via $`M=\sqrt{M_{}^2Q_{}^2}`$, and rapidity $`Y`$. The above rate is in Boltzmann approximation, and a term related to the chemical potential(s) is suppressed. The space-time integration can be performed if a model for the set of parameters $`T`$, $`\mu _i`$, $`u^\mu `$ and their space-time dependence is at disposal. An obviously strong approximation is to replace all state variables by averages

$$\frac{dN}{d^4Q}=\frac{5\alpha ^2}{36\pi ^4}\mathrm{exp}\left\{\frac{uQ}{T}\right\}d^4x.$$
(2)
It is one of the purposes of this paper to investigate the validity or the consequences of this potentially extreme, but remarkably simple assumption. In section 4 we discuss that the flow effects can be neglected in some region of the phase space. Then, by assuming a thermal source at midrapidity $`Y_{\mathrm{cms}}`$, one can make the replacement $`u^\mu (\mathrm{cosh}Y_{\mathrm{cms}},\mathrm{sinh}Y_{\mathrm{cms}},\stackrel{}{0})`$. Taking the space-time volume $`d^4x=N_{\mathrm{eff}}`$ as normalization factor (which now can also include effects of finite chemical potetials) one gets the approximation

$$\frac{dN}{d^4Q}=\frac{5\alpha ^2}{36\pi ^4}N_{\mathrm{eff}}\mathrm{exp}\left\{\frac{M_{}\mathrm{cosh}(YY_{\mathrm{cms}})}{T_{\mathrm{eff}}}\right\},$$
(3)
where $`T_{\mathrm{eff}}T`$. The two parameters $`T_{\mathrm{eff}}`$ and $`N_{\mathrm{eff}}`$ are to be adjusted to the experimental data.

In a more detailed description these two parameters are mapped on a much larger parameter space, which however is constrained by hadronic observables and allows a detailed microscopic justification of $`T_{\mathrm{eff}}`$ and $`N_{\mathrm{eff}}`$.

In what follows we use Eq. (3) and confront it with the data. In doing so we implement the corresponding detector acceptance, which is most conveniently done by generating the six-fold differential rate

$$\frac{dN}{p_1dp_1p_2dp_2dy_1dy_2d\varphi _1d\varphi _2}=\frac{1}{2\pi }\frac{dN}{d^4Q},$$
(4)
where $`p_{1,2}`$, $`y_{1,2}`$ and $`\varphi _{1,2}`$ denote the transverse momenta, rapidities and azimuthal angles of the individual leptons 1 and 2, which must be appropriately combined to construct the pair mass $`M`$, the pair transverse momentum $`Q_{}`$ and transverse mass $`M_{}`$.

## 3 Analysis of dilepton spectra

### 3.1 Lead beam data

The dilepton experiments in the $`e^{}e^+`$ and $`\mu ^{}\mu ^+`$ channels with the lead beam at CERN-SPS use as targets either Au or Pb. We neglect the small differences of the target nuclei and attempt a unique parametrization. The rapidity coverage of the two experiments is also fairly symmetric around midrapidity for these symmetric collisions.

#### 3.1.1 CERES experiment

A comparison of the model defined by Eqs. (3, 4) with the lead beam data  is displayed in Fig. 1. With the parameter set of $`Y_{\mathrm{cms}}=2.9`$, $`T_{\mathrm{eff}}=`$ 170 MeV and $`N_{\mathrm{eff}}=3.3\times 10^4`$ fm4 a fairly good description of the data is accomplished. We mention that the use of external information, namely the hadronic decay cocktail and the normalization of $`N_{ch}=250`$, is essential for describing the CERES $`e^+e^{}`$ data  in central reactions Pb(158 AGeV) + Au. The normalization to $`N_{ch}=250`$ corresponds to a centrality criterion of $`\sigma _{\mathrm{trigger}}/\sigma _{\mathrm{tot}}=0.3`$ .

We model the CERES acceptance by $`p_{1,2}>`$ 0.2 GeV, $`\eta _{1,2}^{\mathrm{lab}}=2.1\mathrm{}2.65`$ (with $`\eta `$ as pseudo-rapidity) and a relative angle $`\mathrm{\Theta }_{12}^{\mathrm{lab}}>35`$ mrad between the electron and positron.

In agreement with other models  we also describe the $`Q_{}`$ dependence in various $`M`$ bins (see Fig. 1).

It should be emphasized that the above parameters $`T_{\mathrm{eff}}`$ and $`N_{\mathrm{eff}}`$ deliver also an optimum description of the direct photon data , as shown in .

#### 3.1.2 NA50 experiment

For a description of the NA50 $`\mu ^+\mu ^{}`$ data  in central reactions Pb(158 AGeV) + Pb, the Drell-Yan contribution and the correlated semileptonic decays of open charm mesons are needed. The latter ones are generated with PYTHIA  where the Drell-Yan K factor of 1.5 is adjusted to the data  (cf. Appendix A.1) and the open charm K factor of 5.7 to the compilation cross sections of identified hadronic charm channels  and $`\mu ^+\mu ^{}`$ data in the reaction p(450 GeV) + W  (cf. Appendix A.2).

To translate the cross sections delivered by PYTHIA into rates we use a thickness function of 31 mb-1 for central collisions Pb + Pb. Actually, however, the centrality criterion is a selection of data from $`E_T`$ bin 9 with impact parameter average $`b<3.3`$ fm and a participant number $`N_{\mathrm{part}}=381\pm 7`$ according to .

The NA50 acceptance is modeled by $`Y^{\mathrm{lab}}=2.9\mathrm{}3.9`$, a Collins-Soper angle $`|\mathrm{cos}\mathrm{\Theta }_{\mathrm{CS}}|<0.5`$ and the condition of $`E>E_{\mathrm{min}}`$ for the minimum energy of a muon in the laboratory, where $`E_{\mathrm{min}}=E_0+\mathrm{\Delta }E`$ with $`E_0=11.5`$ GeV and $`\mathrm{\Delta }E=16000(\mathrm{\Theta }0.065)^2`$ GeV, $`0`$, $`13000(\mathrm{\Theta }0.090)^2`$ GeV for 0.037 $`<\mathrm{\Theta }<`$ 0.065, 0.065 $`<\mathrm{\Theta }<`$ 0.090, 0.090 $`<\mathrm{\Theta }<`$ 0.108, respectively. Note that these cuts describe the NA50 acceptance only approximately.

The resulting invariant mass and transverse momentum spectra, including the thermal source contribution, are displayed in Fig. 2. The thermal source, with parameters $`T_{\mathrm{eff}}`$ and $`N_{\mathrm{eff}}`$ adjusted to the above CERES data, is needed to achieve the overall agreement with data. This unifying interpretation of different measurements has to be contrasted with other proposals of explaining the dimuon excess in the intermediate mass region either by final state hadron interactions  or by an abnormally large open charm enhancement . The latter one should be checked experimentally  thus attempting a firm understanding of dilepton sources. Notice that our minimum parameter model describes the data equally well as the more detailed dynamical models .

### 3.2 Sulfur beam data

Let us now turn to the older sulfur beam data (cf.  for a recent survey on models and an extensive reference list). Since a much larger rapidity interval is covered (see Fig. 3) we smear the source distribution (3) by a Gaussian function with a width of $`\sigma =0.8`$, i.e.

$$\frac{dN}{d^4Q}=\frac{5\alpha ^2}{36\pi ^4}N_{\mathrm{eff}}\frac{dY^{}}{\sqrt{2\pi \sigma ^2}}\mathrm{exp}\left\{\frac{M_{}\mathrm{cosh}(YY^{})}{T_{\mathrm{eff}}}\right\}\mathrm{exp}\left\{\frac{(Y^{}Y_{\mathrm{cms}})^2}{2\sigma ^2}\right\}.$$
(5)
For $`Y_{\mathrm{cms}}`$ we choose 2.45 as suggested by an analysis of the rapidity distribution of negatively charged hadrons from NA35  as displayed in Fig. 4. The width of the dilepton source, $`\sigma `$, is somewhat smaller than the width of the hadron distribution, cf. Fig. 4. Here we neglect also the small differences of the various target nuclei (Au, U, W) and attempt a unique parametrization of the $`e^{}e^+`$ and $`\mu ^{}\mu ^+`$ channels.

#### 3.2.1 CERES experiment

For the CERES $`e^+e^{}`$ data  in central S(200 AGeV) + Au reactions, corresponding to $`\frac{dN_{ch}}{d\eta }=125`$, the published hadronic cocktail is used. The acceptance is the same as described in subsection 3.1.1. The comparison of our calculations with the data is displayed in Fig. 5. A good description of the data is achieved by $`T_{\mathrm{eff}}=160`$ MeV. One observes in the left pannel of Fig. 5 indeed a fairly well reproduction of the spectral shapes for the choice of the normalization factor $`N_{\mathrm{eff}}=11.2\times 10^4`$ fm4. (Notice that this normalization factor is ununderstandably large. We focus here, however, on the shape of the spectra and do not attempt a change of our simple parametrization to resolve this issue, e.g. by employing another rapidity distribution. In this context we mention the second reference in  where, within the same transport code, the lead beam data  are satisfactorily reproduced but the sulfur beam data  strongly underestimated. Similarily, if we use the same normalization factor, as adjusted to the HELIOS/3 data (see subsection 3.2.3 below) our resulting spectrum is below the data and even outside of the systematical error bars at $`M400`$ MeV, see right pannel of Fig. 5.)

We mention additionally that adjusting the normalization to the HELIOS/3 data  the published upper bounds of the direct photon yields  are just compatible with our model calculations when adopting the model described in section 2 for photons  (see Fig. 6). In contrast, when choosing the normalization, which delivers an optimum description of the CERES data, one would be above the upper photon bounds in .

#### 3.2.2 NA38 experiment

The acceptance of this dimuon experiment is described by $`Y_{\mathrm{lab}}=2.8\mathrm{}4.1`$ and $`|\mathrm{cos}\mathrm{\Theta }_{\mathrm{CS}}|<0.5`$. The comparison of our calculations with the NA38 data  for the reaction S(200 AGeV) + U in the intermediate-mass and high-mass region is displayed in Fig. 7. Adjusting the normalization factor to the data we achieve an optimum description by $`N_{\mathrm{eff}}=1.3\times 10^4`$ fm4 (left pannel), while the use of the normalization, adjusted to HELIOS/3 data, results in a unsatisfactory data description (right pannel in Fig. 7). It should be emphasized that all other data sets we are analyzing are for more restrictive central events. It is therefore clear that the required normalization factor for the NA38 data is smaller.

The available transverse momentum spectrum of NA38 is also nicely reproduced in shape (see Fig. 8).

Recently, the NA38/50 collaboration published also dilepton data in the low-mass region . Since we have no reliable background contribution (hadronic cocktail) within the given acceptance at hand we discard the inclusion of these data in our analysis.

#### 3.2.3 HELIOS/3 experiment

While we can nicely reproduce the Drell-Yan background for the HELIOS/3 experiment (cf. ), our PYTHIA simulations deliver another open charm contribution than the one used in previous analyses . Since the accurate knowledge of the background contributions is necessary prerequisite, we use therefore for our analysis the difference $`\mu ^+\mu ^{}`$ spectra of S(200 AGeV) + W and p(200 GeV) + W reactions , thus hoping to get rid of the background since these spectra are appropriately normalized. The centrality selection for these data is a multiplicity larger than 100 in the pseudo-rapidity bin $`3.5\mathrm{}5.2`$ resulting in an averaged multiplicity of 134.6 .

The acceptance is described by $`M_{}>max\{4(72Y_{\mathrm{lab}})\text{GeV},\sqrt{4m_\mu ^2+\left(\frac{15\text{GeV}}{\mathrm{cosh}Y_{\mathrm{lab}}}\right)^2}\}`$ and the data are binned in the rapidity intervals $`Y_{\mathrm{lab}}=3.0\mathrm{}3.9,3.9\mathrm{}4.4,4.4\mathrm{}7.0`$. It is in particular this wide rapidity span and the binning which require the Gaussian smearing of the dilepton source. Considering the rapidity-integrated yield, as done in most previous analyses when only the integrated data were at disposal, discards an important information and allows a unique description of the CERES lead beam data and HELIOS/3 sulfur beam data without any problem .

As seen in Fig. 9 the difference spectra in the various rapidity bins are fairly well described for $`N_{\mathrm{eff}}=5.3\times 10^4`$ fm4. (Notice that, in comparison with the lead beam data, also this normalization is quite large.) The $`M_{}`$ spectra in the two available $`M`$ bins for the integrated rapidity bin $`Y=3\mathrm{}4.4`$ are also described in gross features, see Fig. 10. (Integrating the experimental $`M_{}`$ spectra in this figure one finds a factor of 2 difference to the spectra in Fig. 9 when integrating these over the corresponding $`M`$ intervals. This is accounted for in the Fig. 10.)

## 4 Discussion of flow and time evolution effects

### 4.1 Flow effects

As qualitatively discussed in  flow effects affect mainly the $`Q_{}`$ or $`M_{}`$ spectra. Explicit formulae for the dilepton spectra are given in  for (i) spherical expansion and (ii) longitudinally boost-invariant expansion superimposed on transverse expansion. In Fig. 11 we show the result of Monte Carlo simulations of the rates $`dN/dMdY`$ and $`dN/dM_{}dY`$ at $`Y=0`$ for various values of the transverse flow velocity. One observes that the invariant mass spectra, delivered by a Monte Carlo procedure for generating the distribution Eq. (4), are indeed insensitive against flow (see Fig. 11, left panel). This is known for case (ii) for some time . In contrast, the $`Q_{}`$ spectra are sensitive against flow as demonstrated in the right panel of Fig. 11, in particular in the large-$`Q_{}`$ region. However, as seen in Figs. 1 and 2, the large $`Q_{}`$ region is dominated by the background contributions (hadronic cocktail or Drell-Yan). Therefore, one can indeed neglect the flow. Note that the key for this statement is a constraint on transverse flow from hadronic data. The analyzes of the $`m_{}`$ spectra of several hadron species point to flow velocities $`v_{}`$ in the range from 0.43 c  to 0.55 c . Since the flow is expected to increase continuously with time due to acceleration from pressure, the transverse flow of hadrons at kinetic freeze-out is a temporal maximum value. The spatial and timewise average of the flow, relevant for dilepton and photon emission, must be smaller than the quoted values.

The situation may change at RHIC and LHC, where higher initial temperatures, and consequently larger pressures, cause a stronger transverse flow which could be manifest in dilepton $`Q_{}`$ spectra.

### 4.2 Time evolution effects

Let us now discuss time evolution effects. As an example we show in Fig. 12 such initial temperatures and the corresponding final temperatures as a function of an normalization factor, $`N`$, which deliver the same invariant mass spectra in the range covered by the CERES and NA50 lead beam experiments displayed in Figs. 1 and 2. In calculating the curves in Fig. 12 the time evolution according to $`T=T_{\mathrm{}}+(T_{\mathrm{initial}}T_{\mathrm{}})\mathrm{exp}\left\{\frac{t}{t_2}\right\}`$, $`V(t)=N\frac{A+B}{2.5n_0}\mathrm{exp}\left\{\frac{t}{t_1}\right\}`$, with $`T_{\mathrm{}}=110`$ MeV, $`t_1=5`$ fm/c, $`t_2=8`$ fm/c is used as in  (cf. ), where $`A,B`$ are the mass numbers of the colliding nuclei, $`n_0=0.17`$ fm-3. The temperature evolution starts at $`T_{\mathrm{initial}}`$ and is stopped at $`T_{\mathrm{final}}`$. (Such a temperature and volume evolution have been used first in  to show that the superposition of the thermal $`q\overline{q}`$ annihilation rate and the hadronic cocktail reproduces the shape of the CERES data obtained with the sulfur beam .) From Fig. 12 one can infer that, if the final temperature $`T_{\mathrm{final}}`$ is identified with the hadron kinetic freeze-out temperature of, e.g., 125 MeV according to , the corresponding initial temperature $`T_{\mathrm{initial}}`$ would be 215 MeV. This statement, however, depends on the assumed temperature evolution. For instance, in case of a bag model equation of state a different weighting would occur and therefore different values of the initial and final temperatures would follow. Nevertheless, the merging of the initial and final temperatures, $`T_{\mathrm{initial}}`$ and $`T_{\mathrm{final}}`$, at 170 MeV, displayed in Fig. 12, suggests to use only $`T_{\mathrm{eff}}`$ and $`N_{\mathrm{eff}}`$ instead of more parameters. Indeed, the above time evolution equations and the values displayed in Fig. 12 reproduce the value of $`N_{\mathrm{eff}}=𝑑tV(t)`$ as used in subsection 3.1.

## 5 Summary

An attempt is reported to explain nearly the whole set of the dilepton data in recent CERN-SPS experiments with heavy-ion beams. We assume that the dilepton emissivity is the same as that in $`q\overline{q}`$ annihilation. This hypothesis is made to work in the low mass region and in the intermediate mass region possibly for different reasons. Whether several channels add up to smooth out a spectrum with intrinsic structure (“kinematical saturation”) or whether those structure are broadened and washed out is not addressed here. Note that while we find a good overall reproduction of the shapes of the experimental spectra, only the lead beam data can be explained with a unique and reasonable normalization.

As main result we emphasize that the average temperature of $`T_{\mathrm{eff}}=160\mathrm{}170`$ MeV used in this study is in good agreement with the temperature deduced from measured hadron ratios . Since $`T_{\mathrm{eff}}`$ is an average, one can conclude that the achieved maximum temperatures are above this value and, therefore, in a region where deconfinement is expected according to lattice QCD calculations , which presently advocate a deconfinement temperature of $`T_c=170`$ MeV or somewhat larger.

In the present work we restrict ourselves to central collisions (except for the NA38 data) and compare several experiments with $`e^+e^{}`$ and $`\mu ^+\mu ^{}`$ channels. On the basis of this study an analysis of the $`E_{}`$ dependence of the combined NA38 and NA50 data seems feasible. This is of interest since, due to the impact parameter dependence, some interpolation from lead beam data to sulfur beam data is desirable.

Our study is not a substitute for a detailed dynamical analysis. It is rather meant as a baseline calculation, designed to point out the underlying and unifying features of the experimental data, and to eventually extract a simpler physical message. We encourage dynamical microscopic prescriptions to attempt the global study performed here.

With respect to the recent heavy-ion experiments at CERN-SPS with lower beam energies (40 AGeV) an interesting question is whether the featureless $`q\overline{q}`$ spectrum is compatible with the upcoming data.

#### Acknowledgments

Stimulating discussions with W. Cassing, L. Capelli, O. Drapier, A. Drees, V. Koch, M. Mazera, R. Rapp, E. Scomparin, and G. Zinovjev are gratefully acknowledged. O.P.P. thanks for the warm hospitality of the nuclear theory group in the Research Center Rossendorf. The work is supported by BMBF 06DR921, WTZ UKR-008-98 and STCU-015.

## Appendix A  Background contributions

Since we compose the dilepton spectra of incoherently added thermal and background contributions one has carefully to check the reliability of the background estimates. We employ here the event generator PYTHIA  (version 6.104) for $`pp`$ collisions and scale the results to $`AB`$ collisions. Particular care has to be taken with the K factors. We use the parton distribution function set MRS D-’.

### A.1  Drell-Yan

In Fig. 13 a data compilation of the Drell-Yan cross sections  as a function of the scaling variable $`M/\sqrt{s}`$ and our PYTHIA simulations are displayed. The appropriate K factor is $`𝒦_{\mathrm{DY}}=1.2`$. Notice, however, that these data samples are for different beam energies and display a slight breaking of the anticipated scaling. Instead, independent fits of the invariant mass distributions of the data from  deliver an averaged K factor of 1.5.

The intrinsic transverse parton momentum distribution can be fixed by the dilepton $`Q_{}`$ spectrum in the Drell-Yan region $`M>4.2`$ GeV. A comparison with the NA38 data  delivers a value of $`k_{}^2=(0.8\text{GeV})^2`$ (see Fig. 14). We use in all calculations (also for charm) this value. The K factor is less affected by variations of $`k_{}^2`$.

### A.2  Open charm

We use here PYTHIA with charm mass parameter $`m_c=1.5`$ GeV and default fragmentation ”hybrid”. There are two different sources of a determination of the open charm K factor. Either one uses the hadronic channels, i.e. cross sections of identified $`D^0`$ and $`D^+`$ mesons from Fermi lab experiments, which are compiled in , or the NA50 dilepton data  for the reaction p(450 GeV) + W. Fig. 15 shows the comparison with hadron channels, which deliver K factors of $`𝒦_{D^0}=5.4`$ and $`𝒦_{D^+}=6.8`$ resulting in an averaged open charm K factor of $`𝒦_c=5.7`$. Obviously these data do not constrain the K factor very reliably. A sharper constraint is given by the dilepton channel which confirms this value as seen in Fig. 16. The uncomfortably large K factor points to higher order processes which, however, could change the spectral shapes. In this respect the envisaged experiments by the NA60 collaboration  to identify explicitly open charm are very important for this dilepton source.