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# 1 In the minimal anomaly mediation model, 𝑎_𝜇^SUSY (in units of 10⁻¹⁰) versus the lightest chargino (𝜒), smuon (𝜇), and sneutrino (𝜈) masses, for three values of tan𝛽={5,10,30}. The left and right plots correspond to 𝜂=0.03 and 𝜂=0.1 respectively, where 𝜂 is defined as in Eq.() with ∑_𝑎{𝐶_𝑎(𝑖)}=1. The area inside the two horizontal lines stands for the BNL deviation at 2𝜎 level. The dashed lines represent regions excluded by the 𝑏→𝑠𝛾 constraints.

From the phenomenological point of view the breaking of supersymmetry (SUSY) is an essential issue in supersymmetric model building, since it will determine the soft mass parameters, and therefore the mass pattern of the model. After the detection of a few supersymmetric partners of ordinary particles much can be deduced of the breaking mechanism. Before direct detection, one can get indirect information from the low energy signals. In this respect, the measurement of the anomalous magnetic moment of the muon $`(a_\mu )`$ is a golden test of the SUSY contributions beyond the Standard Model (SM).

Recently, the new measurement of $`a_\mu `$ at Brookhaven E821 experiment , has reported a $`2.6\sigma `$ deviation from the SM prediction ,

$`a_\mu (\text{E821})a_\mu (SM)=\left(43\pm 16\right)\times 10^{10},`$ (1)
although this deviation has been criticized , mainly due to the large theoretical uncertainties affecting the hadronic contributions to the vacuum polarization444In reference  it has been stressed that, although some previous SM calculations agree with the experimental result for $`a_\mu `$ , they are not on a equal footing or up–to–date in comparison with the analysis of Davier and Höcker in .. However, the possibility that new physics is responsible for such a deviation, has motivated an intense theoretical activity especially in the framework of supersymmetric theories . Indeed, if this deviation has a supersymmetric origin, the lightest SUSY particles should be in the expected discovery range of the Large Hadronic $`pp`$ Collider (LHC) at CERN and even of the Fermilab 2 TeV $`p\overline{p}`$ collider.

The aim of the present paper is to analyze, in the light of the BNL deviation, the predictions for $`a_\mu `$ in a special class of supersymmetric models, where the SUSY breaking is realized with gauge multiplets propagating in the bulk of extra dimensions. In recent years several interesting aspects of supersymmetry breaking have emerged. Especially the branes, which are typical in models with extra dimensions, have been found to fit naturally with the idea of breaking supersymmetry in a hidden sector.

In this framework, the anomaly mediated breaking (AMSB)  is particularly attractive, since this contribution to the breaking will always be present. Unfortunately this mechanism has a well known flaw: squares of the slepton masses become negative. Because of the other virtues of the model, several methods have been proposed in order to remove this problem . Assuming gauge multiplets in the higher dimensional bulk, it was found in  that at one loop the squared slepton masses obtain contributions, which would be of the correct size for solving the slepton mass problem.

Another breaking mechanism connected with the extra dimensions is the so-called gaugino mediation ($`\stackrel{~}{g}`$MSB) , in which the gauge superfields propagate in the bulk in addition to gravity, and couple at tree-level to a singlet at SUSY breaking brane. This mechanism does not have any problems with experiments, but it has some arbitrariness in the scale of the compactification radius.

We will work in the framework proposed by Randall and Sundrum in , where two branes are located in one extra dimension. One of the branes contains the hidden sector, while the other brane contains the ordinary matter. Gravity is in the bulk. Here we will assume that also the gauge supermultiplets reside in the bulk, following .

If there is no coupling of the gauge fields to the fields in the hidden sector, the model is the one presented in , in which the squared scalar masses, in addition to the usual contributions from superconformal anomaly, receive contributions at one loop due to the corrections to the wave function renormalization of gauginos.

In pure anomaly mediation the soft supersymmetry breaking parameters are obtained as

$`M_a`$ $`=`$ $`{\displaystyle \frac{\beta _{g_a}}{g_a}}m_{3/2},`$
$`\stackrel{~}{m}_i^2`$ $`=`$ $`{\displaystyle \frac{1}{4}}\left({\displaystyle \frac{\gamma _i}{g}}\beta _g+{\displaystyle \frac{\gamma _i}{Y}}\beta _Y\right)m_{3/2}^2,`$ (2)
$`A_Y`$ $`=`$ $`{\displaystyle \frac{\beta _Y}{Y}}m_{3/2},`$
where $`\beta _i`$ and $`\gamma _i`$ are the beta functions and anomalous couplings, respectively. The explicit expressions can be found in . It is obvious that the slepton mass squared containing positive $`SU(2)`$ $`\beta `$-functions are negative. The extra contribution $`\mathrm{\Delta }\stackrel{~}{m}_i^2`$ to $`\stackrel{~}{m}_i^2`$ in (2), received in the framework of , is given by

$`\mathrm{\Delta }\stackrel{~}{m}_i^2=2\zeta (3)\mathrm{\Gamma }(4){\displaystyle \underset{a}{}}C_a(i){\displaystyle \frac{g^2}{16\pi ^2}}{\displaystyle \frac{1}{(M_{}L)^2}}m_{3/2}^2\eta {\displaystyle \underset{a}{}}C_a(i){\displaystyle \frac{g^2}{16\pi ^2}}m_{3/2}^2,`$ (3)
where $`_cC_a(i)`$ is the weighted sum over the quadratic Casimir for the $`i`$ matter scalar representations, tabulated in , and $`g`$ is the gauge coupling at unification scale. The Casimir factors will give to the scalar masses a nonuniversal contribution, which is the major difference between the gaugino-assisted and minimal anomaly mediation models. In the latter, $`\mathrm{\Delta }\stackrel{~}{m}_i^2`$ is assumed universal. From the requirement of small flavour violating operators , the volume factor $`M_{}L>16`$. Thus the numerical value of $`(M_{}L)^2g^2/(16\pi ^2)`$. On the other hand the scalar masses are two-loop suppressed in pure anomaly mediation, in contrast to the one-loop suppression in Eq. (3). Accidentally, therefore, the extra contribution to the scalar masses is of the correct size to solve the slepton mass problem in AMSB. $`\eta `$ will be used as the parameter in our numerical calculations.

If there is a direct coupling of gauge fields to the SUSY breaking brane, with a singlet which receives a VEV, the gauginos get a SUSY breaking mass . Minimally the gaugino mediation model has three parameters, namely the Higgs mixing parameter $`\mu `$, the common gaugino mass $`M_{1/2}`$ and the compactification scale $`M_c`$. Following Schmaltz and Skiba in , we assume that at the GUT scale the soft breaking $`A`$ parameters, as well as the soft scalar masses, vanish and the compactification scale is in the range $`M_{GUT}<M_c<M_{Planck}/10`$. However, since we are interested in analyzing a more general scenario than in , we will take $`\mathrm{tan}\beta `$ as a free parameter. This is effected by relaxing the condition of vanishing soft $`B`$ parameter at GUT scale assumed in . The main reason for our choice is that, as shown in the following, the SUSY contribution to $`a_\mu `$ is very sensitive to $`\mathrm{tan}\beta `$.

In gaugino mediation models the gaugino mass is proportional to the $`F`$ component of a chiral superfield on the SUSY breaking brane. To be more specific, with a singlet $`S`$, the gaugino masses are generated by

$`{\displaystyle d^2\theta \frac{S}{M_{}^2}W^\alpha W_\alpha \delta (yL)},`$ (4)
where $`y`$ is the extra dimensional coordinate, $`L`$ is the place of the SUSY breaking brane, and the resulting gaugino mass is $`M_{1/2}F_S/(M_{}^2L)`$. If the VEV $`F_S`$ does not exist, the gaugino masses could be generated by some higher dimensional operators, containing charged fields $`\mathrm{\Sigma }`$ in extra dimensions,

$`{\displaystyle d^4\theta \frac{\mathrm{\Sigma }^{}\mathrm{\Sigma }}{M_{}^2}W^\alpha W_\alpha \delta (yL)},`$ (5)
giving a contribution of order $`F_\mathrm{\Sigma }^2/(M_{}^4L)`$. Assuming that $`F_S`$ and $`F_\mathrm{\Sigma }`$ are of the same order, the anomaly induced contribution is negligible. However, if the magnitudes of $`F_S`$ and $`F_\mathrm{\Sigma }`$ differ considerably, or one of them does not exist, it is of interest to study the situation in which one of these is dominant.

Now we analyze the SUSY contributions to $`a_\mu `$ in the framework of the anomaly and gaugino mediation models. The minimal supersymmetric standard model (MSSM) contributes to $`a_\mu `$ mainly via magnetic–dipole penguin diagrams, with an exchange of a chargino or a neutralino in the loop. As is well known, the $`a_\mu `$ is enhanced by $`\mathrm{tan}\beta `$, which is defined as $`\mathrm{tan}\beta =\frac{<H_U>}{<H_D>}`$. In the large $`\mathrm{tan}\beta `$ limit, the $`a_\mu ^{\mathrm{SUSY}}`$ is dominated by the chargino diagram which is given by

$$a_\mu ^{\mathrm{SUSY}}\frac{3\alpha _2}{4\pi }\mathrm{tan}\beta \frac{m_\mu ^2\mu M_2}{m_{\stackrel{~}{\nu }}^4}F(x_{M_2},x_\mu ),$$
(6)
where $`M_2`$ is the weak gaugino mass, $`m_{\stackrel{~}{\nu }}`$ is the sneutrino mass and $`F`$ is a loop function defined as

$$F(x,y)=\frac{f(x)f(y)}{xy},f(x)=\frac{34x+x^2+2\mathrm{log}(x)}{3(1x)^3},$$
(7)
where $`x_{M_2}=M_2^2/m_{\stackrel{~}{\nu }}^2,x_\mu =\mu ^2/m_{\stackrel{~}{\nu }}^2`$.

From Eq.(6) we see that the free parameters entering in the $`a_\mu ^{\mathrm{SUSY}}`$ formula at large $`\mathrm{tan}\beta `$ are the $`\mu `$ parameter, the sneutrino mass $`m_{\stackrel{~}{\nu }}`$, the weak gaugino mass $`M_2`$, and $`sign(\mu M_2)`$. In addition, the sub-dominant neutralino diagram contribution depends also on the smuon and neutralino masses. However, in our analysis we have used the exact one-loop expression for $`a_\mu ^{\mathrm{SUSY}}`$ which could be found, for instance, in Ref. .

The ingredients used in our analysis can be summarized as follows. The SUSY masses and parameters at electroweak scale are obtained from their boundary conditions at GUT scale, by solving the one-loop renormalization group equations of MSSM . Moreover, we compute the $`\mu `$ parameter by requiring the condition of the correct electroweak symmetry breaking. In the computation of gaugino masses at low energy, we have included the next–to–leading order corrections in $`\alpha _s`$ and the top Yukawa coupling . Indeed these corrections may become relevant for the anomaly–mediation scenarios, where the triplet of Winos $`(\stackrel{~}{W}^\pm ,\stackrel{~}{W}^0)`$ is nearly degenerate. Also in the calculation of the lightest Higgs mass $`m_h`$ we have included the leading one-loop radiative corrections .

In order to avoid tachyons and vacuum instabilities, we require that all the scalar masses at the GUT scale are positive. Besides, the present lower bounds on the SUSY particle masses from accelerator experiments have been imposed. In particular for the lightest chargino and Higgs masses, we use $`m_{\chi ^\pm }>83`$ GeV and $`m_h>114`$ GeV, respectively. Note that our lower bound on chargino mass is suitable for the class of models considered here, see Ref.  for further details.

In addition, we have imposed the CLEO bounds on the decay $`BX_s\gamma `$ at 90% C.L.

$`2.0\times 10^4<\mathrm{BR}(BX_s\gamma )<4.5\times 10^4.`$ (8)
In MSSM, the SUSY contribution to $`bs\gamma `$ comes from the flavour-changing magnetic–dipole penguin diagrams with exchanges of charged Higgs, chargino, neutralino, and gluino . When the scalar soft–breaking terms at GUT scale are universal in flavour, such as for instance in the models considered here, the main contributions come from the diagrams with an exchange of charged Higgs and charginos. In our analysis we used the parametrization of  for the SUSY contribution to the $`BX_s\gamma `$ decay, which includes the next–to–leading order QCD corrections for the SM contribution, and the leading–order SUSY contributions to the relevant Wilson coefficients.555We have used in our analysis the central value for the SM branching ratio $`BR(BX_s\gamma )=3.28\times 10^4`$. Note that in Ref.  the corresponding one was a bit higher, due to some (percent–level) non–pertubative corrections included in that evaluation.

As known, the $`bs\gamma `$ constraint plays a crucial role in the $`a_\mu ^{\mathrm{SUSY}}`$ analysis, in particular at large $`\mathrm{tan}\beta `$. The reason is that in MSSM the chargino contribution to the $`bs\gamma `$ amplitude is enhanced by $`\mathrm{tan}\beta `$, and at large $`\mathrm{tan}\beta `$ it might become comparable in magnitude with the charged Higgs one, when chargino masses are quite light . Moreover the charged Higgs contribution has always a positive interference with the SM amplitude, while the sign of the chargino contribution crucially depends on $`sign(\mu )`$ (when the sign of $`M_2`$ is fixed).666 In some models the sign of $`M_2`$ is also a free parameter and therefore the physical sign in this case is given by $`sign(\mu M_2)`$. Therefore $`sign(\mu )`$ plays a decisive role in selecting the regions where the chargino and charged Higgs have constructive or distructive interferences, disfavoured or favoured by the CLEO constraints, respectively.

An important consequence of the BNL constraints on MSSM is that the value of $`sign(\mu )`$ for which $`a_\mu ^{\mathrm{SUSY}}`$ becomes negative is not allowed. When the BNL constraints on $`a_\mu `$ are combined with the CLEO ones on $`bs\gamma `$ , then there is no more freedom in choosing $`sign(\mu )`$ in order to favour these last ones. This effect might strongly reduce the allowed SUSY parameter space. As shown in the following this will be the case for the anomaly mediation models.

Our numerical results are shown in Figs. (1-2), for the anomaly mediation and gaugino assisted anomaly–mediation respectively, and in Figs. (3-4) for the minimal gaugino mediation models. In all these figures the region inside the two horizontal lines indicate the BNL deviation in Eq.(1) at $`2\sigma `$ level. The $`a_\mu ^{\mathrm{SUSY}}`$ has been plotted versus the relevant low energy spectrum, such as the lightest chargino, neutralino, smuon, and sneutrino masses. We show the curves only for three representative values of $`\mathrm{tan}\beta =5,10,30`$, where the dashed lines always indicate the regions excluded by the $`bs\gamma `$ constraints.

Let us first discuss the results in the anomaly mediation scenarios. In Figs. (1-2), the curves corresponding to the lightest neutralino or chargino roughly coincide since in these models the lightest chargino and neutralino masses are almost degenerate, so we show only the chargino ones. In the minimal anomaly mediation scenario we parametrize $`\stackrel{~}{m}^2`$ as appearing in Eq.(3), but with $`_aC_a(i)=1`$.

The left and right plots in Fig. (1) correspond respectively to $`\eta =0.03`$ and $`\eta =0.1`$. In particular, the value of $`\eta =0.03`$ corresponds to the allowed minimum for $`\stackrel{~}{m}`$ (at fixed $`m_{3/2}`$) for which no tachyons in the slepton sector will appear. The larger the $`\eta `$ is, the larger the SUSY scalars become at fixed chargino or neutralino masses. From the results of Fig. (1) one can see that already at $`\mathrm{tan}\beta =30`$ the combined effect of BNL and CLEO bounds exclude the minimal anomaly mediation scenario, while at intermediate $`\mathrm{tan}\beta `$ regions, such as $`\mathrm{tan}\beta =10`$, this model is barely allowed. We note that the lower bounds on the stau and lightest Higgs mass prevent the chargino mass going below $`200`$ GeV for $`\mathrm{tan}\beta =30`$.

Clearly, when the scalar masses are increasead, $`\eta =0.1`$, the regions at moderate $`\mathrm{tan}\beta `$ are also excluded due to the SUSY decoupling, as can be seen comparing the left and right plots in Fig. (1). Then the main conclusion from these results is that the anomaly mediation models seem to be disfavoured in explaining the $`2\sigma `$ BNL deviation, while preserving the CLEO bounds in Eq. (8). These results are also in agreement with the corresponding ones in  and in the second reference of .

In Fig. (2) we show the corresponding results in the gaugino–assisted anomaly mediation model. This model differs from the minimal anomaly–mediation one only by the fact that here the extra contributions to the scalar masses in Eq. (3) are not universal for all the scalars. As in Fig. (1), $`\eta =0.05`$ correspond here to the minimal allowed value for $`\stackrel{~}{m}`$, (at fixed $`m_{3/2}`$). Note that the minimum value for $`\eta `$ differs from the previous scenario due to the presence of the Casimir factors in Eq.(3). Also in this scenario we get similar results with respect to the minimal anomaly mediation one. From the results in Fig. (2) we see that the non-universality in the scalar sector does not help very much in getting allowed extensive regions where the CLEO and BNL constraints are satisfied. However, we see that, with respect to the minimal anomaly mediation scenario, also in this case the intermediate $`\mathrm{tan}\beta `$ regions, such as $`\mathrm{tan}\beta =10`$, are barely favoured in satisfying these constraints.

In Fig. (3) we show the results for the minimal gaugino mediation model with SU(5) unified group. In this scenario the free parameters are the common gaugino mass $`M`$, the parameter $`t_c=\mathrm{Log}(M_c/M_{GUT})`$, where $`M_c`$ is the compactification scale, $`\mathrm{tan}\beta `$, and $`sign(\mu )`$. Since the scalar masses $`\stackrel{~}{m}`$ and trilinear couplings $`A`$ are radiatively generated through the renormalization group running from the compactification scale down to the GUT scale, they will be proportional respectively to $`\stackrel{~}{m}^2M^2\alpha t_c`$, and $`AM\alpha t_c`$ times averaged Casimir factors. For the exact expressions we have used the results of the last reference in . In Fig. we have shown two representative examples with $`t_c=1`$ and $`t_c=4`$ for the left and right plot respectively, and for $`\mathrm{tan}\beta =5,10,30`$. For dashed and continuous curves we use the same convention adopted in Figs. (1-2). From Fig. (3) we see that this class of models are favoured in obtaining extensive regions in the parameter space where $`a_\mu ^{\mathrm{SUSY}}`$ is within the $`2\sigma `$ BNL deviation, while respecting the CLEO constraints, even at intermediate $`\mathrm{tan}\beta `$ regions ($`\mathrm{tan}\beta >10`$). Moreover the regions with $`\mathrm{tan}\beta <5`$ seem to be excluded by the lower bounds of the $`2\sigma `$ BNL constraints. Note that, with respect to the anomaly mediation models, the hierarchy of the SUSY particles masses plotted in Fig. (3) is changed. Now the neutralino is the lightest one, followed in order by the smuon, sneutrino, and chargino ones. Increasing the value of compactification scale, the lightest chargino and sneutrino masses become more degenerate, as shown in the right plot of Fig. (3).

In Fig. (4), the results for the minimal gaugino mediation model with the SO(10) unified group are shown. The difference with the corrseponding results in Fig. (3) lies in the different boundary conditions at GUT scale . As in Fig. (4) we see that also for this model there are extensive regions in the parameter space where both BNL and CLEO constraints are satisfied. Besides, as in the case of SU(5), the regions with $`\mathrm{tan}\beta <5`$ are excluded by the lower bound of the $`2\sigma `$ BNL constraints. Note that when $`t_c=4`$ the sneutrino becomes heavier than the lightest chargino one, for the region of masses and $`\mathrm{tan}\beta `$ considered in Fig. (4).

Thus the remarkable aspect of the BNL deviation is that at $`2\sigma `$ level one can obtain upper limits on the lightest chargino ($`m_{\chi ^\pm }`$), neutralino ($`m_{\chi ^0}`$), smuon ($`\stackrel{~}{m}_\mu `$), and sneutrino ($`\stackrel{~}{m}_{\nu _\mu }`$) masses. The correspondig (conservative) upper limits in the minimal gaugino mediation can be summarized as follows. In the case of SU(5) we obtain, for $`t_c=1(4)`$ and $`\mathrm{tan}\beta 30`$, the following results $`m_{\chi ^0}320(280)`$ GeV, $`m_{\chi ^\pm }720(610)`$ GeV, $`\stackrel{~}{m}_\mu 370(460)`$ GeV, and $`\stackrel{~}{m}_{\nu _\mu }560(580)`$ GeV, while the corresponding ones for SO(10) are given by $`m_{\chi ^0}310(250)`$ GeV, $`m_{\chi ^\pm }690(570)`$ GeV, $`\stackrel{~}{m}_\mu 390(500)`$ GeV, and $`\stackrel{~}{m}_{\nu _\mu }560(600)`$ GeV. As we can see, these upper limits are not very sensitive to the different structure of SU(5) and SO(10) unified gauge group.

In this framework we have also analyzed the implications of the gaugino mediation scenarios for current dark matter detectors, DAMA  and CDMS . Indeed it is known that the lightest neutralino is the natural candidate for dark matter in SUSY models with conserved R parity. These detectors are sensitive to the neutralino–nucleon cross section ($`\sigma _\chi `$) in the range of $`10^610^5`$ pb. Recently in the framework of MSSM with universal boundary conditions it was pointed out that the large $`\mathrm{tan}\beta `$ regime allows $`\sigma _\chi `$ to reach the above range . In addition, with non–universal soft scalar masses it is possible to obtain large cross sections even for moderate $`\mathrm{tan}\beta `$ regions . We checked that in the minimal gaugino mediation scenario, where non–universal soft masses are naturally generated at GUT scale , the neutralino–nucleon cross section is unfortunately not enhanced. In particular we found that in both $`SU(5)`$ and $`SO(10)`$ models and in the parameter region where $`a_\mu ^{\mathrm{SUSY}}`$ is positive, $`\sigma _\chi `$ is always below $`10^7`$ pb for $`\mathrm{tan}\beta 30`$ and $`1<t_c<4`$.

In conclusion, assuming that the complete effect of the BNL deviation is due to supersymmetry, we find that the minimal and gaugino-assisted anomaly mediation models, seem to be both disfavoured by the BNL constraints at $`2\sigma `$ level when combined with the CLEO constraints on $`bs\gamma `$ at $`90\%`$ of C.L. On the contrary, in the minimal gaugino mediation models we found extensive regions in the SUSY parameter space, where these constraints are satisfied. Thus for these models, we have obtained conservative upper bounds on the relevant SUSY spectrum. These are of the order of 300 GeV and 700 GeV for the lightest neutralino and chargino respectively, and of the order of 500 GeV and 600 GeV for the lightest smuon and sneutrino respectively, when $`\mathrm{tan}\beta 30`$ and the compactification scale is in the range $`1t_c4`$.

Acknowledgements

This work was partially supported by the Academy of Finland (project nos. 35224, 48787, and 163394).


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# Reconstructed Rough Growing Interfaces; Ridgeline Trapping of Domain Walls

## I introduction

Equilibrium surface phase transitions have been a topic of research for several decades. Various types of critical behaviors are well established both in theoretical models and actual experiments. This includes surface roughening , surface melting , and surface reconstruction . Moreover, the competition between these phenomena leads to additional phases and phase transitions, like disordered flat phases, preroughening transitions, and reconstructed rough phases . Roughening induced deconstruction in Pt(110)  and preroughening induced deconstruction in Si(110) type geometries are other examples of this competition .

The theory of dynamic non-equilibrium processes like surface growth has flourished during the last decade as well. Several new types of dynamic universality classes have been identified. KPZ type growth is one example . Unfortunately, in this area a gap seems to widen between theoretical and experimental interests. Theoretical oriented research tends to focus on universal aspects of these processes, such as the large scale properties of growing surfaces in the stationary growing state and on how this state is approached in the asymptotic large time limit. Experimental oriented research tends to focus on more microscopic short distance aspects of growing surfaces, e.g., as encountered in actual epitaxial growth.

One of the fundamental issues, relevant to both perspectives, is whether any of the above equilibrium surface phase transitions persist in the stationary state of growing interfaces. In this paper we address whether surface reconstruction order can exist during growth.

This issue is related to the absence of surface roughening transitions in growing surfaces. Below the equilibrium roughening transition temperature $`T_\mathrm{R}`$ the growing surface is rough at large length scales, but remains flat and grows layer-by-layer at distances shorter than a crossover length scale $`l_\mathrm{R}`$, which varies with temperature and oversaturation. We review this briefly in section II in the context of elementary nucleation theory.

Consider a surface that is flat and reconstructed in equilibrium at low temperatures. Below $`T_\mathrm{R}`$ it appears to grow within $`l_\mathrm{R}`$ as flat in a layer-by-layer mode. Moreover, below $`T_{\mathrm{rec}}`$ (if $`T_{\mathrm{rec}}<T_\mathrm{R}`$) it appears as reconstructed if the new particles can find their proper reconstruction positions at times scales that are short compared to the rate at which a new layer is completed. Presume that this is indeed the case. The next, more intriguing question is whether $`l_{\mathrm{rec}}`$ can be larger than $`l_\mathrm{R}`$; i.e., whether rough growing surfaces be reconstructed? The compatibility of surface roughness with surface reconstruction was addressed in the context of equilibrium phase transitions several years ago. The answer depends on intricate details of the surface topology. For example, in missing row reconstructed (MRR) (110) facets in FCC crystals, like Au and Pt, roughness is incompatible with reconstruction order, and the surface roughening transition must destroy the reconstruction simultaneously . In such geometries, the reconstruction order can not exist in growing surfaces beyond the roughness length scale either, and $`l_{\mathrm{rec}}l_\mathrm{R}`$.

Surface roughness and reconstruction are compatible with each other in other crystal structures. Simple cubic (SC) MR reconstructed (110) facets are an example. In equilibrium, they can roughen before the reconstruction order deconstructs, $`T_\mathrm{R}<T_{\mathrm{rec}}`$. The intermediate phase is known as a reconstructed rough phase . For those surfaces it might be possible to observe genuine deconstruction type phase transitions in growing surfaces. Or, if not, the surface reconstruction can at least persist well beyond the roughness crossover length scale, $`l_{\mathrm{rec}}>l_\mathrm{R}`$, and will be limited by an independent mechanism. These issues are the topic of our research reported here.

In section II we review rough versus layer-by-layer growth in surfaces, and in section III the basic properties of equilibrium reconstructed rough phases. Next, in section IV, we start to focus on the reconstruction versus dynamic roughness issue, and then, in section V, we choose a specific type of reconstruction and a specific type of surface growth dynamics to study it quantitatively by means of Monte Carlo (MC) simulations. The model must be as simple as possible, avoiding secondary effects that might obscure the central issue. Our choice is the so-called restricted solid-on-solid (RSOS) model with negative step energies, which describes a simple cubic checker board type reconstruction, and KPZ type growth. The MC simulation results are presented in section VI, and analyzed in section VII. Finally, in section VIII we summarize our results.

## II Roughness in growing surfaces

The topic of this paper is whether surface reconstruction order can exist during growth, but as a start it is useful to review briefly the related issue of dynamic surface roughness from a long and short length scale perspective. Elementary nucleation theory suffices for this purpose. Equilibrium crystal surfaces undergo well defined roughening transitions from macroscopic flat to macroscopic rough. On the other hand, growing surfaces are theoretically “always rough” . This seems at odds with practical reality, where surfaces appear to grow quite differently below and above the equilibrium roughening temperature $`T_\mathrm{R}`$. Above $`T_\mathrm{R}`$ they are rough (dynamic roughness) while below $`T_\mathrm{R}`$ they seem flat (layer-by-layer step-flow growth). Above $`T_\mathrm{R}`$ the growth velocity $`v_\mathrm{g}`$ is proportional to the oversaturation $`v_\mathrm{g}\mathrm{\Delta }\mu `$, while below $`T_\mathrm{R}`$ it is inversely proportional to a nucleation time scale $`v_\mathrm{g}\tau ^1`$ with $`\tau ^1\mathrm{exp}\left(a\eta ^2/(\mathrm{\Delta }\mu k_BT)\right)`$ . $`\eta `$ is the equilibrium step free energy. As a result, crystal growth shapes have sharp angles, in which many facets, including all that are above their $`T_\mathrm{R}`$, are missing. This apparent difference in growth mechanism is one of the most useful experimental tools to locate equilibrium roughening transitions in crystal facets.

The origin of the exponential factor in $`\tau `$ is the existence of a nucleation barrier for creating a terrace of height $`hh+1`$ below $`T_\mathrm{R}`$ . The edge (step) free energy loss term (proportional to $`\eta `$ times the circumference) competes with the surface energy gain term (proportional to $`\mathrm{\Delta }\mu `$ times the terrace area). The nucleation barrier vanishes when the step free energy $`\eta `$ vanishes, i.e., at $`T_\mathrm{R}`$. After a new terrace larger than the nucleation thresholds is nucleated with an exponential small probability, it spreads out fast by particle adhesion at its edge into a macroscopic domain, until it merges with other spreading terraces that have nucleated in the mean time, and thus complete the new surface layer. However, new terraces are nucleated on top of spreading terraces as well. This nesting effect, together with the spatial fluctuations of nucleation events leads to a loss of a well defined (length scale free) global reference surface level. This means that although at small enough length scales the surface looks flat and seems to grow layer-by-layer, at large length scales it is rough.

There is no phase transition between the layer-by-layer and rough growth regimes, only a characteristic crossover length scale. The latter is of order $`l_\mathrm{R}=v_\mathrm{s}\tau `$, with $`v_\mathrm{s}`$ the step velocity (determined by the particle deposition rate at the step edge) and $`\tau `$ the above time scale at which terrace nuclei are being created. Surface flatness cannot be maintained during growth over large length scales, but at small oversaturations ($`\mathrm{\Delta }\mu `$) and sufficiently below $`T_\mathrm{R}`$ (large step free energies $`\eta `$) the growing surface can appear to be flat for all practical purposes, over any typical experimental length scale.

The same type of issues arise in our study concerning the compatibility of surface reconstruction order with growth dynamics. First we address whether surface reconstruction order can persist during growth at macroscopic length scales (the thermodynamic limit); and, if not, whether it might still exist in a practical sense within a characteristic length scale, $`l_{\mathrm{rec}}`$ below the equilibrium reconstruction temperature $`T_{\mathrm{rec}}`$.

## III Reconstructed Rough Equilibrium Phases

Surface reconstruction is conventionally associated with flat interfaces. However, surface roughness not necessarily destroys the reconstruction order. A rough but still reconstructed surface is in a so-called reconstructed rough (RR) phase. The equilibrium versions of RR phases were studied theoretically some years ago in the context of the competition between surface roughening and reconstruction in MR reconstructed FCC (110) facets . The topological details of those FCC surface prevent the existence of RR phases, implying that in Pt(110) the surface roughness and deconstructs simultaneously  as observed experimentally in Pt(110) . This implies immediately that during growth reconstruction order is limited to the roughness crossover length scale, $`l_{\mathrm{rec}}l_\mathrm{R}`$. The same theoretical studies also identified other surface geometries where RR phases do exist. For those $`l_{\mathrm{rec}}`$ is not limited by $`l_\mathrm{R}`$. In this section we review the basic properties of RR phases, using as examples checkerboard and MR type reconstructed simple cubic stackings.

To avoid confusion, it is useful to distinguish between misplacement and displacement type reconstruction . In misplacement reconstructions, particles have moved to different solid-on-solid type stacking positions, or are removed altogether, compared to the unreconstructed flat surface structure. The checker board reconstruction in Fig.1 and also the more realistic MR type reconstructions are examples of this. The average surface height has changed by half a unit, $`hh\frac{1}{2}`$. In displacement reconstructions the atomic stacking does not change. Instead, the atoms are merely elastically distorted at the surface with a commensurate or incommensurate period compared to the bulk. Misplacement type reconstructions are more likely to disorder at temperatures near $`T_\mathrm{R}`$ than displacement type reconstructions. For clarity we focuses here on misplacement reconstructions.

The definition of the reconstruction order parameter is at the core of RR phases . In checker board and MR reconstructed SC (110) facets , the reconstruction order can be formulated in two distinct ways. One formulation keeps track of whether the black or white fields (even or odd rows) are on top. The other measures it in terms of anti-ferromagnetic order in the parity type Ising variables $`S_r=\mathrm{exp}(i\pi h_r)`$, with $`h_r=0,\pm 1,\pm 2,\mathrm{}`$ the surface height at site $`r`$, see Fig.2. These two formulations might seem equivalent in flat surfaces, but they are not in the presence of roughness.

The compatibility of surface reconstruction with surface roughness depends on topological properties of step and domain wall excitations; on how they affect the two versions of the order parameter. Fig.2 shows in cartoon style a cross section of the reconstructed surface, and also domain wall and step excitations. The domain wall in (b) does not change the surface height. Notice that both order parameters change sign. Across the step in (c), from left to right, the even-odd order parameter changes sign, but the parity order is unaffected. At the step in (d) the opposite happens.

These two types of steps are the only topologically distinct ones that are possible; (c) couples only to the even-odd row type order parameter and (d) only to to the parity version.

It is possible to construct many more step and domain wall structures that look locally different from the ones in the figure, but those induce the same change in height and/or reconstruction order(s) and therefore are from a topological point of view identical to the ones in the figure. Notice also that the excitations in (b)-(d) are related to each other in the sense that any of the three can be interpreted as a bound state the two others. Elastic surface deformations in the actual atomic positions near the surface and additional ones near the steps and domain walls, influence the local internal structure of steps and domain walls, but do not affect those topological features, and therefore need not explicitly be represented in the following discussion. (They certainly renormalize the step and domain wall energies and the interactions between such surface excitations.)

The fate of reconstruction versus roughness depends on the energies of these steps and domain walls, including the kink energies. They set the scale of the meander type entropy and therefore the temperature dependence of the step free energies. If the domain wall free energy vanishes first, the surface remains flat but the reconstruction vanishes, $`T_{\mathrm{rec}}<T_\mathrm{R}`$. In case the free energy of one of the two types of steps vanishes first, the surface enters a reconstructed rough phase, $`T_\mathrm{R}<T_{\mathrm{rec}}`$. At the roughening transition one of the two reconstruction order parameters vanishes, but the other type of order remains. So there exist two topologically distinct types of RR phases. (Notice that only the one with the parity type order is readily observable by, e.g., conventional X-ray diffraction.)

In the RSOS model below, the RR phase has parity order, i.e., the step free energy of the (c) type steps is zero, but walls and (d) type steps still have non-zero free energy. We will refer to those excitations as “loops of zero’s”, because in the rough surface they show up as contours across which the height change is zero, $`dh=0`$. The deconstruction transition (inside the rough phase) takes place at the temperature where the surface tension of the loops vanishes. In equilibrium that turns out to be an ordinary Ising transition. This conclude our brief review. For more details we refer to Refs.  and .

## IV reconstructed rough growth

Let’s focus now on surface growth. Only in surfaces where equilibrium RR phases are topologically possible, can the surface reconstruction length scale $`l_{\mathrm{rec}}`$ exceed the onset of dynamic roughness length scale $`l_\mathrm{R}`$. Moreover, it is quite possible that the reconstruction order persists over all length scales ($`l_{\mathrm{rec}}\mathrm{}`$), such that a genuine dynamic deconstruction phase transition takes place in the stationary state of the growing surface, just like in equilibrium.

For comparison, imagine a two dimensional (2D) lattice with on each site an height variable and an Ising spin degree of freedom (representing the reconstruction order). This leads to two coupled master equations, one for surface growth, e.g., KPZ type dynamics, and another for the reconstruction order, e.g., Glauber type Ising dynamics. In equilibrium surfaces, the coupling between the two sectors is weak, to the extend that the reconstruction transition in the Ising sector and the roughening transition in the height variable sector do not interfere with each other . The central issue is whether and how this coupling changes during growth. The Ising dynamics itself, is blind to the growth bias. If the coupling between the two sectors is remains weak, the Ising spins can still reach the Gibbs equilibrium state and undergo a conventional equilibrium reconstruction transition.

Coupled master equations of this type have been studied recently in the context of specific 1D growth models. Those display strong coupling between the Ising and roughness degrees of freedom, such as growth being pinned down by Ising domain walls . Pinning favors to spontaneous facetting. In our 2D model, we observe different effects, besides the obvious fact that in 1D equilibrium reconstruction order can not exist.

## V  Restricted solid-on-solid Model

The 2D restricted solid on solid (RSOS) is one of the work horses of surface physics research. Integer valued height variables $`h_r=0,\pm 1,\pm 2,\mathrm{}`$ are assigned to a square lattice and nearest neighbor heights are restricted to differ by at most one unit, $`dh=0,\pm 1`$. The energy

$$E=\frac{1}{2}K\underset{r,r^{}}{}(h_rh_r^{})^2$$
(1)
depends only on nearest neighbor interactions. We use dimensionless units, $`K=J/k_\mathrm{B}T`$. The $`K>0`$ side of the phase diagram contains a conventional equilibrium surface roughening transition . Moreover, the non-equilibrium version has been studied extensively for $`K>0`$ as well, because it is a natural lattice realization of KPZ growth .

For $`K<0`$, the model contains one of the simplest examples of an equilibrium RR phase , and is probably the most compact formulation of the coupling between Ising and surface degrees of freedom. The $`dh=\pm 1`$ steps are more favorable than flat $`dh=0`$ segments. At zero temperature, $`K\mathrm{}`$, the $`dh=0`$ states are frozen out, and the model reduces to the so-called body centered solid on solid (BCSOS) model, but in this version it lacks step energies, which means that the surface is rough even at zero temperature. The surface is rough, but since nearest neighbor heights must differ by one, all heights on one sublattice are even and odd at the other, or the other way around. This two-fold degeneracy represents the checker board type RR order. The staggered magnetization, defined in terms of the parity spin type variables $`S_i=\mathrm{exp}(i\pi h_r)`$, is non-zero.

The $`dh=0`$ excitations that appear at $`T>0`$ form closed loops and behave like Ising type domain walls. The reconstruction order changes sign across such loops. Their sizes diverge at the equilibrium deconstruction transition $`K_\mathrm{c}=0.9630`$ . (Determined by transfer matrix finite size scaling techniques). The Ising and roughness variables couple only weakly. Numerically, all reconstruction aspects of the transition follow conventional Ising critical exponents. Moreover, the thermodynamic singularities in the Ising sector affect only the temperature dependence of the surface roughness parameter $`K_\mathrm{G}`$, defined in terms of the height-height correlator,

$$(h_{r+r_0}h_{r_0})^2(\pi K_\mathrm{G})^1\mathrm{ln}(r).$$
(2)
The continuum limit analysis confirms these numerical results. The point in the generalized phase diagram where the Gaussian (height) and Ising degrees of freedom decouple is a stable renormalization type fixed point .

We study this same RSOS model in the presence of a KPZ type growth bias. In the MC simulation, we first select an update column and next whether a particle deposition or evaporation event will be attempted. The move is rejected if it would result in a violation of the RSOS condition, $`dh=0,\pm 1`$. If allowed, it will take place with probability $`P=\mathrm{min}(p,pe^{\mathrm{\Delta }E_j})`$ in case of deposition, and with probability $`P=\mathrm{min}(q,qe^{\mathrm{\Delta }E_j})`$ for evaporation. Without loss of generality we can choose $`p+q=1`$. At infinite temperature ($`K=0`$) and deposition only ($`q=0`$) the model reduces to the well known Kim-Kosterlitz  model for KPZ type growth.

We will present only our MC results far from equilibrium, i.e., at $`q=0`$ with deposition only. We observe no qualitative differences closer to equilibrium, $`0<p<1`$, but the interpretation of the data becomes increasingly obscured (as expected) by (conventional) crossover scaling from the equilibrium deconstruction phase transition.

At low temperatures, $`K\mathrm{}`$, the Metropolis dynamics slows down considerably. The rejection rate becomes high and the density of active sites becomes low. Therefore we employ the following rejection free algorithm. During the MC simulation we keep a list of active sites, i.e., sites where particles can deposit without violating the RSOS condition. They are grouped in $`j=1,\mathrm{},5`$ sets, according to the five distinct energy changes $`\mathrm{\Delta }E_j`$ that can occur during deposition. First we preselect one of those 5 sets, with probability $`(p_jN_j)/(_jp_jN_j)`$, where $`p_j=\mathrm{min}(1,e^{\mathrm{\Delta }E_j})`$ and $`N_j`$ is the number of sites of type $`j`$. Next, a particle is randomly deposited at one of the sites in that specific set $`j`$. Rejection free procedures like this upset the flow of time. To restore proper time, we increase the MC time during each update step by $`1/p\times 1/N_j`$. We checked explicitly that this reproduces the correct value for the KPZ dynamic exponent $`z=8/5`$  at $`K0`$; we find $`z1.6\pm 0.1`$.

The above algorithm resolves the slowing down problem in the actual MC simulation, but does not address its origin. In the limit $`K\mathrm{}`$ the RSOS model reduces to the BCSOS model, with $`dh=\pm 1`$ at all bonds. The $`dh=0`$ loops are frozen out completely. In BCSOS type KPZ growth dynamics, 2 particles are deposited at ones in the form of vertically oriented bricks, otherwise a “forbidden” configuration with $`dh=0`$ would arise. In the $`K<0`$ RSOS model at very low temperatures the same event is achieved as a 2-step two-particle process, by the deposition of a second particle at the same site soon after the first one. The probability for deposition of the first particle is equal to $`p=L^2\mathrm{exp}(2K)`$. The second particle deposition on top of it happens with probability $`p=L^2`$). This implies that the time clock in the RSOS model runs slower by a factor $`r=\mathrm{exp}(2K)(1+4\mathrm{exp}(K)+\mathrm{})`$.

A final remark about surface roughness. In normal surfaces, the equilibrium roughness increases with temperature; due to the fact that meander type entropy renormalizes the step energy into a reduced step free energy . In our model, surface roughness evolves the opposite way; it decreases with temperature. The surface is less rough at infinite temperature $`K=0`$ than in the zero temperature limit $`K\mathrm{}`$. A high temperature RSOS surface, with $`dh=0,\pm 1`$ is obviously less rough than a BCSOS surface, with only $`dh=\pm 1`$. Recall that this BCSOS model lacks step energies, such that it is just as rough at $`T=0`$ as at $`T\mathrm{}`$. From the BCSOS perspective the thermally excited $`dh=0`$ loops stiffen the surface, and give rise to an inverted roughness versus temperature profile. On the one hand, this is an interesting phenomena in its own right. Moreover we could fine tune it by introducing next-nearest neighbor interactions, since they represent BCSOS type step energies. On the other hand, this effect is unlikely to affect the central question we want to address (how do roughness and reconstruction degrees couple during growth) and therefore we choose not do so in this study.

## VI  reconstruction during growth

We search for reconstruction order as function of temperature, for $`\mathrm{}<K<0`$. The susceptibility type parameter ,

$$\chi =L^2(m^2|m|^2)$$
(3)
of the reconstruction order parameter,

$$m=(1)^{x+y}e^{i\pi h(x,y)}$$
(4)
is shown in Fig.3 for the stationary state of the growing surface, as function of $`K`$ for different system sizes $`L^2`$. The sharp maxima seem to confirm the existence of a dynamic surface reconstruction transition into a RR phase. However, several features are very different from equilibrium. The peak height diverges as $`\xi L^2`$. i.e., stronger than at the equilibrium transition point where it scales as $`\chi L^{\gamma /\nu }`$. This could be a signal of a first order phase transition. However, the peak position does not converge to a specific critical point $`K_c`$. Instead it keeps shifting with lattice size. It scales logarithmically, as $`K_{\mathrm{peak}}(L)A\mathrm{ln}(L/L_0)`$ with $`A=0.77\pm 0.05`$ and $`L_0=2.2\pm 0.2`$.

Next, we monitor in detail the reconstruction order parameter $`m`$ near and below the equilibrium $`K_c`$ as function of time. It behaves similar as in conventional spontaneously ordered phases, but flip-flops more frequently than justifiable from finite size effects alone. Moreover, the fluctuations in $`m`$ within each phase are too strong. Fig.4 quantifies this in terms of a histogram of the number of times a specific value of $`m`$ appears in a typical time series. The distribution has two distinct peaks, suggesting the presence of spontaneously broken reconstruction order, but the tails have a power law shape instead of the exponential form mandatory for a spontaneous broken symmetry.

Power laws are the hallmark of critical fluctuations. So, quite surprisingly, it appears as if the RR order is critical at low temperatures for all $`K<K_{\mathrm{peak}}`$. Instead of an isolated critical point, we seem to be dealing with a critical phase.

## VII  Loops trapped on ridge lines

The surprising critical fluctuations in the reconstruction order parameter can be traced to the following loop dynamics. Consider a typical configuration at very low temperatures. Fig.5 shows an example . The surface is in an almost pure BCSOS type dynamic rough stationary state (with $`dh\pm 1`$), and contains only a few $`dh=0`$ loops separating surface areas of opposite checker board type RR order.

The typical life cycle of such a loop runs as follows. It is nucleated in a valley bottom. Next it runs up hill, grows in diameter, encompassing the entire valley, until it becomes trapped on a ridge line. There it lingers until another loop annihilates it, or when the KPZ surface fluctuations to which it is slaved shrink it back to zero.

Fig.6(a) represents a cross-section of the 2D rough surface near a valley. It shows a domain of opposite reconstruction inside an otherwise perfectly reconstructed rough configuration. The two flat segments are the locations where the domain wall loop intersects the cross section. In equilibrium, the loop fluctuates with equal probability up and down the slope because depositions and evaporations are equally likely. A growth bias breaks this symmetry, the loops move more likely upwards than downwards, see Fig.6(a). This upward drift is the driving force responsible for the trapping of loops at ridge lines, and thus creates a strong coupling between the roughness and reconstruction degrees of freedom, unlike equilibrium where they effectively decouple.

A few comments on the topology of ridge lines in rough surfaces might be useful. Imagine a rolling ball in this landscape, like in the well known analogy with renormalization flow in statistical physics. Presume strong friction such that the velocity is proportional to the force, i.e., the gradient of the slope, at all times. The hill tops are the completely unstable “fixed points”. The valleys are the attractors. The ridge lines form the water sheds between valleys. Every ridge line runs from an hill top to a saddle point. From each hill top an arbitrary number of ridge lines can emerge, but only two ridge lines can end at each saddle point (at opposite sides of the single direction in which the saddle point attracts). So the ridge lines form a network, and since none of them can not stop in midair it is a closed network. The KPZ rough surface is scale invariant, which means that this ridge line network has fractal properties.

Ignore for the time being the scale invariant aspects of the network. Imagine a landscape consisting of deep smooth valleys surrounded by ridge lines; unlike the real rough surface where every deep valley consists of collections of sub valleys. The life cycle of a macroscopic loop in this surface starts with the nucleation of a new seedling-loop at the floor of the valley and its rise along the slopes, during which it grows into a macroscopic object. The only loops of interest are those nucleated at the valley bottom and then run up-hill encompassing the entire valley. Only those loops are topologically trapped and stable. Loops nucleated on the slopes annihilate by stochastic fluctuations before becoming macroscopically large. The same is true for loops nucleated out of the valley bottom but running up-hill on one slope segment only.

The rise of a seedling loop out of the valley bottom into a macroscopic object, is a very fast process. Almost no MC moves that make the loop grow and rise are rejected; energy barriers are rare, because the length of the loop (its energy) increases uniformly. Compared to this, the nucleation frequency in the valley bottom is very small. This means that the time scale at which a macroscopic loop emerges out of the valley is limited by the nucleation time scale $`\tau _\mathrm{n}`$ and independent of the valley size.

To measure $`\tau _\mathrm{n}`$ we prepared a surface in the BCSOS KPZ stationary state and measure (at a very low temperature, $`KK_\mathrm{c}`$) the intervals between macroscopic loop events. Numerically we find $`\tau _n\mathrm{exp}(\alpha K)`$ (measured in BCSOS time units) with $`\alpha =3.0\pm 0.1`$.

This agrees qualitatively with the following estimate. The deposition of the first particle in the valley bottom occurs with probability $`p=L^2e^{2K}`$. This creates a fledgling loop, but one that is indistinguishable from the intermediate state in an elementary BCSOS type growth event (where a second particle is dropped on top of it with probability $`p=L^2`$). The loop grows when the next particle is dropped not on top but next to the previous one. That happens with probability $`p=L^2e^K`$. The nucleation threshold diameter $`l_\mathrm{c}`$ is reached when the loop growth and BCSOS growth become distinguishable, i.e., when the annihilation of a loop requires the creation of a new well distinguishable loop inside it. That happens at about $`l_c^27`$, see Fig.6b. The time scale at which that stage is reached is approximately $`tL^2e^{4K}`$ (in BCSOS time units), which is of the same order of magnitude as the above numerical nucleation time scale.

The loop rises out of the valley until it becomes trapped on the ridge line that borders this valley to adjacent ones. From there on the loop is slaved to the growth fluctuations of the surface. Valleys grow and shrink (without bias), open-up, fill-up and merge. The loop has to follow this dance of the ridge line until a new loop nucleates out of the valley and annihilates it, or when the encircled terrain happens to shrink to zero (fills-up) by surface growth fluctuations.

We expect that the life time $`\tau _z(L)`$ of a ridge line of size $`L`$ in a growing surface, scales as a power law, $`\tau _zL^z`$, with $`z`$ the dynamic exponent of the surface roughness degrees of freedom (KPZ like in our model). To test this, we measure the decay times of large macroscopic defect loops (of about half the lattice size) as function of $`L`$, at low temperatures $`KK_c`$. The data in Fig.7 collapse indeed onto one universal curve after a rescaling of time by $`\tau _zL^z`$. The collapse fits best at $`z=1.7\pm 0.1`$ (in BCSOS time units), which is consistent with the known KPZ dynamic exponent $`z=8/5`$ .

The ridge line fluctuations are responsible for the power law tails in the time distribution of RR order, Fig.4. Those critical fluctuations only show up below a characteristic length scale $`l_{\mathrm{rec}}`$, where the nucleation time scale $`\tau _\mathrm{n}\mathrm{exp}(\alpha K)`$ is larger than the surface growth time scale, $`\tau _zL^z`$. A simple estimate for $`l_{\mathrm{rec}}`$ follows from equating the two time scales, $`l_{\mathrm{rec}}\mathrm{exp}(\frac{\alpha }{z}K)`$.

The peaks in the susceptibility, in Fig.3, reflect this crossover length $`l_{\mathrm{rec}}`$. Recall that the peak shifts logarithmically. By setting $`\tau _n=\tau _z`$ we obtain the same logarithmic behavior, $`K_\mathrm{c}=\frac{z}{\alpha }\mathrm{ln}(L/L_0)`$. The prefactor is too small by about 30%, but this is not a surprise because the estimate is rather simple minded. It ignores for example the self similarity of the rough surface. Consider a sub valley adjacent to an already trapped loop. Suppose a new loop nucleates out of this subvalley. The loop segments annihilate each other in pairs. The net effect of this nucelation event is therefore that the trapped loop jumps across the sub valley. It now follows the complementary segment of the ridge line that encircles the sub valley. Such events renormalize $`\tau _z`$, in particular near $`K_c`$.

## VIII  Conclusions

In this paper we study the compatibility of surface reconstruction and surface roughness during growth. There are several possibilities.

In surfaces where reconstructed rough (RR) phases are topologically forbidden, like missing row reconstructed FCC(110) facets, the reconstruction order can not exist on a global scale in the stationary growing state. It can appear only locally within the crossover roughness length scale $`l_\mathrm{R}`$ within which the surface grows in a layer-by-layer fashion, i.e., $`l_{\mathrm{rec}}l_\mathrm{R}`$.

The reconstruction length scale $`l_{\mathrm{rec}}`$ can exceed $`l_\mathrm{R}`$, only in surfaces where equilibrium reconstructed rough phases are topologically possible, and those surfaces could in principle even display genuine deconstruction type phase transitions in the stationary growing state.

We address this issue in the context of KPZ type dynamics, in the RSOS model with negative coupling constant $`K<0`$, which in equilibrium has a checker board type RR phase and a true deconstruction phase transition inside the rough phase. We find that the stationary growing rough state lacks true macroscopic RR order; $`l_{\mathrm{rec}}`$ remains finite. Moreover, we identify the mechanism that sets the temperature dependence of $`l_{\mathrm{rec}}`$.

The fundamental features are an upward drift of the reconstruction domain wall loops and their trapping at the ridge lines of the surface. There, the loops are slaved to fluctuations of the surface growth dynamics. $`l_{\mathrm{rec}}`$ is set by the competition between two life times: the nucleation time scale of a new loop out of the valleys (annihilating existing trapped loops) and the time scale $`\tau _{KPZ}L^z`$ at which a ridge line of radius $`L`$ vanishes due to surface growth fluctuations.

At length scales smaller than $`l_{\mathrm{rec}}\mathrm{exp}(\frac{\alpha }{z}K)`$, the surface appears as reconstructed rough, and the life time of the loops is determined by the KPZ growth dynamic fluctuations. The latter follow power laws. This manifests itself in critical fluctuations in the reconstruction order at length scales smaller than $`l_{\mathrm{rec}}`$. In x-ray diffraction from such a growing interface, one would observe not only power law shaped peaks associated with the surface roughness, but also at temperatures where $`l_{\mathrm{rec}}`$ is larger than the coherence length of the surface, power law shaped reconstruction diffraction peaks.

At length scales larger than $`l_{\mathrm{rec}}`$, the surface appears as unreconstructed rough. Loops of that size die by nucleation of new loops instead of KPZ surface fluctuations, and they are not trapped anymore, because loop segments can hop across sub valleys of size $`l>l_{\mathrm{rec}}`$ by means of nucleation of new loops in sub valleys.

In our study we chose to focus on KPZ type surface growth dynamics, but we have good reasons to expect that the trapping of domain walls on ridge lines is a common phenomenon. In general, the quasi-critical fluctuations will reflect the dynamic exponent of whatever growth dynamics is applicable. In recent studies of 1D models with KPZ and Ising type coupled degrees of freedom the Ising defects become trapped in valleys and canyons and thus pin-down the growth . We expect that a tendency towards facetting instead of ridge line trapping can also be realized in our 2D model by varying the local growth rates. This research is supported by the National Science Foundation under grant DMR-9985806.


text:
# Justification of the effective fractional Coulomb energy and the extended Brinkman-Rice picture ∗

## I INTRODUCTION

Ever since a correlation-driven metal-Mott-insulator transition1 of the first order (called the ”Mott transition”) was predicted in 1949, the Mott transition has never been completely solved. The Hubbard model2, one of the theories explaining the Mott transition, showed the second-order metal-insulator transition(MIT) by increasing the on-site Coulomb repulsion $`U`$, whereas the Brinkman-Rice (BR) picture3, based on Gutzwiller’s variational theory4, explained the first-order transition at $`U/U_c`$=1 for the first time. The infinite dimensional($`d=\mathrm{}`$) Hubbard model suggested that the MIT occurs while going from $`U/W`$ to $`U_c/W`$, and that the metallic side exhibits the BR picture.5 Here $`W`$ is the band width. The $`d=\mathrm{}`$ Hubbard model and the BR picture were built on a metallic system with an electronic structure of one electron per atom. However the metallic system which Gutzwiller assumed is a general one without limiting the number of electrons per atom . Furthermore, observations and current understanding of the MIT driven by correlation effects were reviewed.6,7 Validity of the BR picture and the Mott transition was also discussed by theorists, which is because the BR picture has not been proved experimentally.8,9

Experimentally, for the coefficient $`\gamma `$ of the heat capacity of Sr1-xLaxTiO3 (SLTO) which is proportional to the effective mass, the sharp first-order transition was observed between $`x`$=0.95 and 1.10,11 This transition was regarded as the Mott transition on band filling, which could not be explained by the above mentioned Hubbard models and the BR picture. This is because the structure of the metallic system of SLTO is not one electron per atom. Hence, when the number of carriers is less than the number of atoms, the MIT of first-order on band filling has remained a theoretical problem. In particular, the metallic property near the Mott transition is still controversial.12-14 Furthermore the effective mass of quasiparticles as a function of band filling is necessary to take account of high $`T_c`$ superconductivity.15

Recently, an insight on both the effective mass and the Mott transition was proposed on the basis of $`U=\rho ^2\frac{e^2}{r}`$ and experimental data.16 However the justification of $`U=\rho ^2\frac{e^2}{r}`$ and exact calculations for the effective mass were not given. Thus the problem of the Mott transition on band filling remains unanswered.

In this paper, when the number of carriers is less than the number of atoms, the necessity of the development of $`<e>=\rho e`$ is given by introducing the instability of the charge-density-wave potential energy, and the justification of $`<e>=\rho e`$ and $`U=\rho ^2\frac{e^2}{r}`$ is given by means of measurement. The effective mass of quasiparticles is exactly calculated on the basis of the Gutzwiller variational theory. Furthermore, true correlation strengths of the BR picture, not given in reference 16, are evaluated for Sr1-xLaxTiO3 and YBCO.

## II EFFECTIVE FRACTIONAL COULOMB ENERGY

A strongly correlated metallic system of the $`s`$ band structure is assumed for a $`d=\mathrm{}`$ dimensional simple-cubic lattice. Let $`n`$ and $`l`$ be the number of electrons (or carriers) and the number of atoms (or lattices), respectively. In the case of one electron per atom, $`i.e.`$, $`n=l`$, the metallic system is a metal and the existence probability ($`P=n/l=\rho `$= band filling) of electrons on nearest-neighbor sites is one. The on-site Coulomb repulsion is always given by $`U=U^{}\frac{e^2}{r}`$ and an electron on an atom has a spin, as shown in Fig. 1 (a). However, in the case of $`n<l`$ by doping an element to a base insulator or metal, $`U`$ is determined by probability. The metallic system is quite complicated, as shown in Fig. 1 (b). Four types of regions for the system can be distinguished as possible extreme examples. Region A in Fig. 1 (b) has no electrons on its atomic sites, which corresponds to a normal insulator. Region C has the metallic structure of one electron per atom. Regions B and D have a charge-density-wave (CDW) structure unlike the assumed cubic. This must be regarded as a CDW insulator with the CDW-energy gap17 depending on the local CDW-potential energy.17,18 Moreover, even when one electron on an atom is removed in Fig. 1 (a), both nearest-neighbor sites of the atom without an electron and the atom itself also are regarded as region B. The CDW-potential energy is defined by $`V_{CDW}=E_p(Q_iQ_j)^2`$, where $`Q_i`$ and $`Q_j`$ are charges irrespective of spins on $`i`$ and $`j`$ sites, respectively. $`E_p`$ is the small-polaron binding energy which is a constant of electron-phonon coupling. The potential energy is derived by breathing-mode distortion (or frozen-breathing mode) due to a charge disproportionation ($`\delta Q=Q_iQ_j`$) between nearest-neighbor sites. The CDW-energy gap is regarded as a pseudogap (or pinned CDW gap) for this system. Here $`\delta Q`$ is called the electronic structure factor in real-space. $`\delta Q`$=0 indicates that the electronic structure is metallic, while $`\delta Q`$0 suggests that it is insulating. In addition, $`V_{CDW}`$ can also be expressed in terms of band filling as follows: $`V_{CDW}=E_p(1\rho )^2=E_p\mu ^2`$, where $`\mu =1\rho =n_b/l`$ (or $`n_b=ln`$), $`n_b`$ is the number of bound charges bounded by $`V_{CDW}`$.18 As $`\rho `$ increases, $`\mu `$ decreases. This indicates that the pseudogap in the CDW insulating phase decreases as the metallic phase increases, because the pseudogap depends upon $`V_{CDW}`$.

Conversely, the pseudogap, as observed by optical methods,19-22 photoemission spectroscopy,23 and heat capacity measurement24,25 for high-$`T_c`$ superconductors, necessarily occurs if the number of carriers is less than the number of atoms. Therefore, the metallic system is inhomogeneous and cannot be self-consistently represented in $`k`$-space, $`i.e.`$, $`U`$ and the density of states of the system are not given. Thus, in order to overcome this difficulty, charges on atoms in the metal phase (region C) have to be averaged over sites, as shown in Fig. 1 (c). The on-site effective charge is $`Q_i=Q_j=<e>=(n/l)e=\rho e`$, on average over sites. The metallic system, then, is a metal, because $`V_{CDW}=0`$ due to $`\delta Q`$=0. This system is analogous to the case of one electron per atom, such as Fig. 1 (a). Therefore, the effective Coulomb energy is given by $`U=\rho ^2U^{}`$, as shown in Fig. 1 (c).

To illustrate the physical meaning of $`P=(<e>/e)=\rho <1`$, then $`\mu <<1`$, $`\rho =1\mu <1`$. For the CDW insulating side, $`\mu <<1`$ indicates that there are a few doubly occupied atoms such as in region D, while, for the metallic side, $`\rho <1`$ indicates that a number of carriers exist. In other words, this suggests that region C is extremely wide.

The insulating and metallic sides correspond to two phases, which are attributed to the metal-insulator instability(or instability of the CDW-potential energy)18 at $`\rho `$=1 (half filling). This indicates that metals with the electronic structure of Fig. 1 (a) are not synthesized. Junod et al.26 suggested that even the best samples are not 100$`\%`$ superconducting, which supports the metal-insulator instability18. Thus synthetic metals composed of several atoms always have the electronic structure of two phases such as Fig. 1 (b), which is a necessity of the development of $`<e>=\rho e`$.

To justify the fractional charge of carriers of the metallic system with two phases, the concept of measurement is necessary. In the case of measuring charge of carriers in the metallic system of Fig. 1 (b), the measured charge becomes the effective fractional one, $`<e>=\rho e`$, with the average meaning of the system because experimental data for the metallic system are expectation values of statistical averages. In the case of not measuring charge, the charge of carriers in region C in Fig. 1 (b) remains the true elementary one not observed by means of measurement.

Accordingly, for the metallic system of the $`nl`$ case, the effective fractional Coulomb energy, $`U=\rho ^2U^{}`$, is defined by using $`<e>=\rho e`$ and justified by means of measurement.

Furthermore, $`U=\rho ^2U^{}`$, deduced on the basis of the CDW concept, can be applied to even cuprate systems such as La1-xSrxCu2O4(LSCO). This is because the MIT with $`x`$ from the antiferromagnetic insulator, La2CuO4, to a metal of LSCO is continuous although there is a controversy as for the MIT.

## III CALCULATION OF THE EFFECTIVE MASS

For the metallic system regarded as a real synthetic metal with an electronic structure such as Fig. 1 (b), the effective mass of quasiparticles needs to be calculated. Hamiltonians of the metallic system can be considered as follows. Hamiltonian, $`H`$, is given by

$`H`$ $`=`$ $`H_1+H_2,`$ (1)
$`H_1`$ $`=`$ $`{\displaystyle \underset{k}{}}(a_k^{}a_k+a_k^{}a_k)ϵ_k+U{\displaystyle \underset{g}{}}a_g^{}a_g^{}a_ga_g,`$ (2)
$`H_2`$ $`=`$ $`{\displaystyle \underset{i,j}{}}E_p(Q_iQ_j)^2,`$ (3)
where $`a_k^{}`$ and $`a_g^{}`$ are the creation operators for electrons in the Bloch state $`k`$ and the Wannier state $`g`$, respectively, and $`ϵ_k`$ is the kinetic energy when $`U`$=0. $`H_1`$ and $`H_2`$ are Hamiltonians of the metallic region C and the CDW-insulator regions B and D, respectively. In the case of Fig. 1 (a) and (c), the Hamiltonian is reduced to $`H_1`$ because $`H_2`$ disappears due to $`\delta Q=0`$, and the on-site Coulomb energy is given by $`U=\rho ^2U^{}`$. $`H_1`$ is consistent with the Hamiltonian used in the Gutzwiller variational theory4.

In order to calculate the effective mass of quasiparticles and the ground-state energy for a strongly correlated metallic system, the Gutzwiller variational theory4,27-29 is used. $`H_1`$ is supposed to describe the metallic system. The wave function is written as

$`|\mathrm{\Psi }=\eta ^{\overline{\nu }}|\mathrm{\Psi }_0,`$ (4)
where $`|\mathrm{\Psi }_0`$ is the wave function when $`U=0`$, $`\overline{\nu }`$ is the number of doubly occupied atoms, and $`0<\eta <1`$ is variation.4 The expectation value of $`H_1`$ is regarded to be

$`H={\displaystyle \frac{\mathrm{\Psi }|_{ij}_\sigma t_{ij}a_{i\sigma }^{}a_{j\sigma }|\mathrm{\Psi }+\mathrm{\Psi }|U_i\rho _i\rho _i|\mathrm{\Psi }}{\mathrm{\Psi }|\mathrm{\Psi }}}.`$ (5)
The second part of the equation is simply given by $`\mathrm{\Psi }|U_i\rho _i\rho _i|\mathrm{\Psi }`$=$`U\overline{\nu }`$ because $`|\mathrm{\Psi }_0`$ is an eigenstate of the number operator $`_i\rho _i\rho _i`$. The first part is dealt with by assuming that the motion of the up-spin electrons is essentially independent of the behavior of the down-spin particles (and $`viceversa`$). By minimization with respect to $`\eta `$, Gutzwiller obtained an extremely simple result for the ground-state energy, namely,

$`E_g/l=q_{}(\overline{\nu },\rho _i,\rho _i)\overline{ϵ}_{}+q_{}(\overline{\nu },\rho _i,\rho _i)\overline{ϵ}_{}+U\overline{\nu }.`$ (6)
Here,

$`\overline{ϵ}_\sigma =l^1\mathrm{\Psi }|{\displaystyle \underset{ij}{}}t_{ij}a_{i\sigma }^{}a_{j\sigma }|\mathrm{\Psi }=\mathrm{\Sigma }_{k<k_F}ϵ_k<0`$ (7)
is the average energy of the $`\sigma `$ spins without correlation and $`ϵ_k`$ is the kinetic energy in $`H_1`$, with the zero of energy chosen so that $`\mathrm{\Sigma }_kϵ_k`$=0. $`\overline{ϵ}_{}`$ is equal to $`\overline{ϵ}_{}`$.

The discontinuities, $`q_\sigma `$, in the single-particle occupation number at the Fermi surface are given by

$`q_\sigma ={\displaystyle \frac{\left(\sqrt{(\rho _\sigma \overline{\nu })(1\rho _\sigma \rho _\sigma +\overline{\nu })}+\sqrt{(\rho _\sigma \overline{\nu })\overline{\nu }}\right)^2}{\rho _\sigma (1\rho _\sigma )}},`$ (8)
where $`\rho _\sigma =\frac{1}{2}\rho `$, $`0<\rho 1`$ and $`\rho _{}=\rho _{}`$.27,28 This, calculated by Ogawa et. al.27 who simplified the Gutzwiller variational theory, is in the context of the Gutzwiller variational theory. Eq. (8) is a function of $`\rho _\sigma `$ and $`\overline{\nu }`$ irrespective of the quantity of charges. This can be analyzed in two cases of $`\rho `$=1 and $`0<\rho <`$1, because Gutzwiller did not limit the number of electrons on an atom for the metallic system.

In the case of $`\rho `$=1,

$`q_\sigma =8\overline{\nu }(12\overline{\nu }).`$ (9)
This was described in the BR picture.

In the case of $`0<\rho <1`$, two kinds of $`q_\sigma `$ can be considered. One is Eq. (8) when the electronic structure is $`\delta Q`$0, as shown in Fig. 1 (b). However, Eq. (8) can not be applied to the metallic system, as mentioned in the above section. The other is Eq. (9) when the electronic structure is $`\delta Q`$=0, as shown in Fig. 1 (c). Eq. (9) is obtained from substituting $`\rho _\sigma `$ in Eq. (8) with $`\rho _\sigma ^{}`$. Here, $`\rho ^{}=(n^{}/l)=1`$ and $`\rho _\sigma ^{}=\frac{1}{2}`$, because the number of the effective charges, $`n^{}`$, is equal to $`l`$. It should be noted that the metallic system with less than one electron per atom, as shown in Fig. 1 (c), is mathematically consistent with that with one electron per atom, as shown in Fig. 1 (a).

Although the following calculations were performed by Brinkman and Rice,3 the calculations are applied to the effective mass. In the case of Fig. 1 (c), by applying Eq. (9) to Eq. (6) and by minimizing it with respect to $`\overline{\nu }`$, the number of the doubly occupied atoms is obtained as

$`\overline{\nu }={\displaystyle \frac{1}{4}}(1+{\displaystyle \frac{U}{8\overline{ϵ}}})`$ $`=`$ $`{\displaystyle \frac{1}{4}}(1{\displaystyle \frac{U}{U_c}}),`$ (10)
$`=`$ $`{\displaystyle \frac{1}{4}}(1\kappa \rho ^2),`$ (11)
where $`U_c`$=8$`|\overline{ϵ}|`$ because of $`\overline{ϵ}=\overline{ϵ}_{}+\overline{ϵ}_{}<`$0, $`U=\rho ^2U^{}`$ and $`U^{}=\kappa U_c`$. $`0<\kappa 1`$ is the correlation strength. By applying Eq. (10) to Eq. (9) again, the effective mass is given by

$`q_\sigma ^1={\displaystyle \frac{m^{}}{m}}`$ $`=`$ $`{\displaystyle \frac{1}{1(\frac{U}{U_c})^2}},`$ (12)
$`=`$ $`{\displaystyle \frac{1}{1\kappa ^2\rho ^4}}.`$ (13)
Although the separate conditions are $`0<\rho 1`$ and $`0<\kappa 1`$, $`m^{}`$ is defined under the combined condition $`0<\kappa \rho ^2<1`$ and is an average of the true effective mass in the BR picture for metal phase (region C in Fig. 1 (b)). The effective mass increases as it approaches $`\kappa `$=1 and $`\rho `$=1. For $`\kappa `$0 and $`\rho `$0, the effective mass decreases and, finally, the metallic system undergoes a normal (or band-type) metal-insulator transition; this transition is continus. The system at $`\kappa \rho ^2=1`$ can be regarded as the insulating state which is the paramagnetic insulator because $`\overline{\nu }=0`$. At a $`\kappa `$ value (not one), the MIT from a metal at a $`\rho `$ value of just below $`\rho `$=1 to the insulator at both $`\rho `$=1 and $`\kappa `$=1 is the first-order transition on band filling. This has been called the Mott transition by a lot of scientists including author. However, this is theoretically not the Mott transition which is an first-order transition from a value of $`U`$ to $`U_c`$ in a metal with the electronic structure of one electron per atom at $`\rho `$=1, as given in the BR picture. The Mott transition does not occur in real crystals because a perfect single-phase metal with $`\rho `$=1 is not made. Conversely, by hole doping (or electron doping to a metallic system with hole carriers) of a very low concentration, the first-order transition from the insulator with $`\overline{\nu }`$=0 to a metal can be interpreted as an abrupt breakdown of the balanced critical Coulomb interaction, $`U_c`$, between electrons. Then, the $`U_c`$ value in the insulator reduces to a $`U`$ value in a metal phase and an insulating phase produces due to doping of opposite charges, as shown in Fig. 1(d). This first-order transition with band filling is very important result found in this picture, which differs from the continuous (Mott-Hubbard or second-order) transition by a large $`U`$ given by the Hubbard theory.

In order to obtain the expectation value of the energy in the (paramagnetic) ground state, Eqs. (10) and (11) are applied to Eq. (6). $`E_g`$ is given by

$`E_g/l=\overline{ϵ}(1\kappa \rho ^2)^2.`$ (14)
As $`U/U_c=\kappa \rho ^2`$ approaches one, $`E_g`$ goes to zero.

In addition, the spin susceptibility in the BR picture is replaced by

$`\chi _s`$ $`=`$ $`{\displaystyle \frac{m^{}}{m}}{\displaystyle \frac{\mu _B^2N(0)}{(1\frac{1}{2}N(0)\kappa \rho ^2U_c\frac{1+\frac{1}{2}\kappa \rho ^2}{(1+\kappa \rho ^2)^2})}},`$ (15)
where $`N(0)`$ is the density of states at the Fermi surface and $`\mu _B`$ is the Bohr magneton. The susceptibility is proportional to the effective mass which allows the enhancement of $`\chi _s`$.

In the above picture, $`m^{}`$, $`E_g/l`$ and $`\chi _s`$ are the averages of true effective values in region C in Fig. 1 (b) which is described by the BR picture, and are justified only by means of measurement. The true effective ones in the BR picture are not measured experimentally, as mentioned in an above section. In particular, the magnitude of the true effective mass in the BR picture has the same value regardless of the extent of region C, while the measured effective mass depends upon the extent of region C.

## IV CONCLUSION

In order to evaluate true correlation strengths of Sr1-xLaxTiO3 and YBCO, explanations not given in the previous paper16 are appended. The experimental data of the heat capacity of Sr1-xLaxTiO3 was well fitted by Eq. (11) with $`\kappa `$=1 for all $`x`$ below $`x=\rho `$=0.95. $`\kappa `$=1 indicates that the effective mass has a constant value although $`\rho `$ changes. The increase of $`x`$ to $`x`$=0.95 corresponds to the increase of region C. Because region C is described by the BR picture, the true correlation strength, $`\kappa _{BR}=U/U_c`$, of the BR picture can be found. When it is assumed that the extent of the metal phase (region C) at $`x`$=0.95 is closely the same as that at $`\rho `$=1, a value of $`m^{}/m=1/(1\rho ^4)`$ at $`x=\rho `$=0.95 and $`\kappa `$=1 is approximately equal to that of $`m^{}/m=1/(1\kappa _{BR}^2)`$ in the BR picture. Then $`\kappa _{BR}`$ = (0.95)2=0.90 is obtained, which indicates that La1-xSrxTiO3 is very strongly correlated. Moreover, the decrease of the effective mass from $`x`$=0.95 to $`x`$=0 is the effect of measurement not the true effect.

In the case of YBCO6+ρ at $`\rho `$=0.96, as shown in Fig. 1 (c) and (d) of reference 16, the true correlation strength is determined as $`\kappa _{BR}`$=0.92 by the same above method. High-$`T_c`$ superconductivity for YBCO is attributed to the true effective mass caused by the large $`\kappa _{BR}`$ value. The heat capacity data measured by Loram et al.24 seems to be explained by the above picture, too.

As another experimental result, the first-order transition at $`x`$=0.02 for $`h`$-BaNbxTi1-xO3 was observed, which may also be in the context of the above picture.30 The validity of the BR picture is indirectly proved through the above picture. Furthermore, the combination of the above picture and the BR picture3 is called the extended BR picture defined in $`0<\kappa \rho ^2<1`$.

ACKNOWLEDGEMENTS

I would like to acknowledge Dr. Kwang-Yong Kang for providing the research environment necessary for this research.


text:
# Hydrostatic Pressure Effect on the Superconducting Transition Temperature of MgB2

## Abstract

The pressure effect on the superconducting transition temperature of MgB2 has been determined using gas pressure up to 1 GPa. The transition temperature $`T_c`$ was found to decrease linearly at a constant rate over the whole pressure range. The recently observed dramatic decrease of $`dT_c/dp`$ at the 40 K freezing pressure (0.5 GPa) cannot be confirmed. The pressure coefficient was also found to be independent of the hydrostatic or nonhydrostatic He environment. The differences in recently reported values of $`dT_c/dp`$ may be attributed to variations in the sample conditions, e.g. stoichiometry.

The recent discovery  of superconductivity in MgB2 at temperatures as high as 40 K has generated great interest. MgB2, which exhibits an AlB2 structure with honeycomb layers of boron atoms, appears to be electrically and mechanically three-dimensional  and its grain boundaries have a far less detrimental effect on superconducting current transport. The new compound may provide a way to a higher superconducting transition temperature $`T_c`$ and an easier avenue for devices. Shortly after the discovery of this exciting compound a still ongoing discussion was initiated whether the superconductivity in MgB2 is better described by a BCS-like theory or by heavily dressed holes in an almost completely filled conduction band. The boron isotope effect on $`T_c`$ and a BCS-like superconducting gap structure favor the BCS-type pairing mechanism. The pressure effect on $`T_c`$ is of special interest since the dressed hole theory predicted an increase of $`T_c`$ with pressure as long as there is no charge transfer between the boron and magnesium planes. First high pressure measurements revealed a negative pressure coefficient of $`dT_c/dp1.6K/GPa`$ indirectly supporting the BCS-mechanism. Subsequent band structure calculations are in good agreement with the experimental pressure effect and could explain the decrease of $`T_c`$ within the BCS model by a pressure induced change of the density of states and the phonon frequency. The negative sign and the order of magnitude of the pressure coefficient were later confirmed but the absolute value $`dT_c/dp`$ varied from $`1.1K/GPa`$ to $`2K/GPa.`$

Compressibility measurements performed at room temperature show consistently that the $`c/a`$ ratio changes very little under pressure (about 1 % at 10 GPa) indicating nearly isotropic compression. The same conclusion was drawn from band structure calculations under pressure. Jorgensen et al. recently found that the compression along the c-axis is 64 % larger than along the a axis. As a result, they proposed that a truly hydrostatic pressure is indispensable to obtain correct results of $`MgB_2`$. Using a He-gas pressure system to generate the best hydrostatic environment for $`MgB_2`$, Tomita et al. found that $`dT_c/dp=1.11K/GPa`$ up to $`0.5GPa`$ but drops to almost zero above $`0.5GPa`$. This is in strong contrast to what previously was observed, namely, $`T_c`$ decreases with pressure linearly up to $`1.8GPa`$ at a greater rate of $`1.6`$ to $`2.0K/GPa`$. Liquid He is known to freeze at about $`40K`$ under $`0.5GPa`$. Consequently, Tomita et al. proposed their smaller $`dT_c/dp`$ below $`0.5GPa`$ should be the ”true hydrostatic value” and the nearly zero $`dT_c/dp`$ above $`0.5GPa`$ should be a result of the non-hydrostaticity associated with the freezing of the liquid He pressure medium. These observations have been cited as supports for the proposed sensitive role of hydrostaticity in the $`T_c`$-behavior of $`MgB_2`$ under pressure. Unfortunately, the reduction of $`dT_c/dp`$ above $`0.5GPa`$ due to the proposed shear-stress effects cannot reconcile with the larger $`dT_c/dp`$ previously observed in a less-than-ideal hydrostatic environment. It should be noted that, despite of the greater compression along the $`c`$-axis than along the $`a`$-axis reported, the overall fractional changes in $`c/a`$, $`c`$ and $`a`$ up to $`0.6GPa`$ are very small, $`10^4`$. Given the small compressibility of $`MgB_2`$, the drastic $`dT_c/dp`$ change upon the freezing of liquid He is rather puzzling in the absence of any phase transition in a quasihydrostatic pressure up to $`8GPa`$, especially in view of the fact that solid He is the softest material at low temperature. An experimental artifact due to a failure to deliver pressure to the sample chamber after freezing of liquid He is therefore suspected.

We have, therefore, carried out high pressure experiments on $`MgB_2`$ samples with different $`T_c`$’s up to $`1GPa`$ using helium as pressure medium. The pressure coefficient of $`T_c`$ is carefully monitored in the hydrostatic ($`p<0.5GPa`$) region and at higher pressure where the He freezes above $`T_c`$. $`T_c`$ was found to decrease linearly with pressure over the whole pressure range at a rate depending on the sample. We conclude that nonhydrostatic pressure environment has no or only minor effect on the superconducting transition temperature of $`MgB_2`$. We also conclude that the observed differences in the value of $`dT_c/dp`$ are due to subtle differences in sample purity, porosity, or stoichiometry.

For the high pressure measurement we prepared a high quality polycrystalline $`MgB_2`$ sample using the standard synthesis. Small Mg chips (99.8 % pure) and B powder (99.7 %) with a ratio of Mg:B = 1.25:2 were sealed inside a Ta tube in an Ar atmosphere. The magnesium was added in excess of the stoichiometric amount in order to compensate for any Mg loss during the synthesis. The sealed Ta ampoule was in turn enclosed in a quartz tube. The ingredients were heated slowly up to $`950{}_{}{}^{}C`$ and kept at this temperature for 2 hours, followed by furnace-cooling to room temperature. The samples so-prepared were dense and x-ray spectra show a very minor amount of MgO phase. The resistivity and thermoelectric power of this sample show very sharp transitions to zero at $`39.3K`$ (midpoint of the superconducting transition) with a width of less than $`0.14K`$. The ac susceptibility, $`\chi _{ac}`$, at ambient pressure exhibits an equally sharp diamagnetic drop at $`39.2K`$ (midpoint) as shown in Fig. 1. For comparison, we have also re-measured another $`MgB_2`$ sample previously studied under the same conditions in the helium environment. This sample exhibits a lower $`T_c`$ ($`<38K`$) and a broader transition. This sample was previously investigated in the Fluorinert FC 77 pressure medium.

The superconducting transition was detected by ac susceptibility measurements. The sample was placed in a transformer in the He gas pressure cell (UNIPRESS) which was connected to a 1.5 GPa gas compressor (UNIPRESS) by a beryllium copper capillary (0.3 mm ID). The gas pressure cell and part of the capillary was inserted into a Model 8CC Variable Temperature Cryostat (CRYO Industries) for cooling and temperature control. Special care was taken in cooling at high pressure ($`p>0.5GPa`$) to avoid freezing of helium in the capillary before it solidifies in the pressure cell. If frozen helium blocks the capillary first and then solidifies inside the pressure cell a large drop of pressure (about 13 % at 0.7 GPa) in the cell is usually observed which may not be recognized if the manometer is located in the room temperature pressure reservoir. This can easily lead to large errors in the pressure measurement. Therefore, the pressure cell was cooled very slowly by controlling the temperature of the cooling He gas to guarantee that the helium freezes from the bottom of the cell towards the upper end connected to the gas supply capillary. The cooling process was monitored by two thermometers mounted to the top and the bottom of the gas pressure cell. Furthermore, a semiconductor pressure gauge was placed inside the pressure cell close to the sample position and the pressure was measured $`insitu`$ also in the solid state of the pressure medium. The pressure values used in Figs. 1 and 2 are measured right at the superconducting transition temperature.

In the first pressure cycle the cell was loaded to $`1GPa`$ at room temperature. After cooling and solidification of the helium the pressure decreased to $`0.843GPa`$ at $`T_c=38.29K`$. The cell was heated to above $`150K`$ before changing pressure. $`\chi _{ac}`$ was measured during cooling and warming through the transition. Fig. 1 shows a set of data taken at different pressures. The pressure values indicated in the figure refer to $`p(T_c)`$. The diamagnetic drop of $`\chi _{ac}`$ shifts in parallel to lower temperature with increasing pressure. $`T_c(p)`$ was determined as the midpoint temperature of this drop. As shown in Fig. 2, $`T_c`$ is a linear function of $`p`$ over the whole pressure range. The pressure coefficient of $`1.07K/GPa`$ is very close to the value of Tomita et al.  in the hydrostatic range ($`p<0.5GPa`$), however, the drastic decrease of $`dT_c/dp`$observed by them at higher pressures is not detected in our experiments.

There remains the question if the larger absolute value of $`dT_c/dp`$ observed in the piston-cylinder clamp using quasi hydrostatic pressure media may be a consequence of pressure induced shear stress. We repeat the He gas pressure measurement with our $`MgB_2`$ sample that was shown to yield a pressure coefficient of $`1.6K/GPa`$ using the Fluorinert FC77 as pressure medium. Again, $`T_c`$ decreases linearly with $`p`$ over the pressure range to $`0.84GPa`$ and no anomaly is detected in passing the freezing pressure of He. A pressure coefficient $`dT_c/dp=1.45K/GPa`$ is obtained and is in agreement with our previous data (within the experimental uncertainty). As mentioned above, this sample shows a lower $`T_c`$ and a broader transition. We propose that the spread of $`dT_c/dp`$ reported by different groups is rather due to subtle differences in the sample condition, e.g. composition, than to shear stress in quasi hydrostatic pressure environment.

In conclusion we have shown that the pressure effect on the superconducting transition temperature of MgB2 is linearly negative to the highest pressure studied and is insensitive to small deviations from truly hydrostatic pressure conditions. Our results support the view that $`MgB_2`$, despite its layered structure, is nearly isotropic with respect to compression. The variation in the value of $`dT_c/dp`$ by various groups results from the differences in sample conditions such as composition.

###### Acknowledgements.

This work was supported in part by NSF Grant No. DMR-9804325, the T. L. L. Temple Foundation, the John J. and Rebecca Moores Endowment and the State of Texas through the Texas Center for Superconductivity at the University of Houston; and at Lawrence Berkeley Laboratory by the Director, Office of Energy Research, Office of Basic Energy Sciences, Division of Material Sciences of the U. S. Department of Energy under Contract No. DE-AC03-76SF00098.