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# Quasi–fixed point scenario in the modified NMSSM

## 1 Introduction

A rapid development of experimental high–energy physics over the last decades of the XX century gave impetus to intensive investigations of various extensions of the Standard Model. Its supersymmetric generalization known as the Minimal Supersymmetric Standard Model (MSSM) is one of the most popular extensions of the Standard Model. The Higgs sector of the MSSM includes two doublets of Higgs fields, $`H_1`$ and $`H_2`$. Upon a spontaneous breakdown of gauge symmetry, each of them develops a vacuum expectation value; we denote the corresponding vacuum expectation values by $`v_1`$ and $`v_2`$. The sum of the squares of the vacuum expectation values of the Higgs fields is $`v^2=(246\text{ GeV})^2`$, the ratio of the expectation values being determined by the angle $`\beta `$. By definition, $`\beta =\mathrm{arctan}(v_2/v_1)`$. The value of $`\mathrm{tan}\beta `$ is not fixed experimentally. It is varied within a wide interval, from $`1.31.8`$ to $`5060`$. Within supersymmetric (SUSY) models, the upper and lower limits on $`\mathrm{tan}\beta `$ arise under the assumption that perturbation theory is applicable up to the scale at which gauge coupling constants are unified, $`M_X=310^{16}\text{ GeV}`$ – that is, under the assumption that there is no Landau pole in solutions to relevant renormalization group equations.

The spectrum of the Higgs sector of the MSSM contains four massive states. Two of them are CP–even, one is CP–odd, and one is charged. The presence of a light Higgs boson in the CP–even sector is an important distinguishing feature of SUSY models. Its mass is constrained from above as

$$m_h\sqrt{M_Z^2\mathrm{cos}^22\beta +\mathrm{\Delta }},$$
(1)
where $`M_Z`$ is the $`Z`$–boson mass ($`M_Z91.2\text{ GeV}`$) and $`\mathrm{\Delta }`$ stands for the contribution of loop corrections. The magnitude of these corrections is proportional to $`m_t^4`$ ($`m_t`$ is the running mass of the $`t`$–quark), depends logarithmically on the supersymmetry breakdown scale $`M_S`$, and is virtually independent of the choice of $`\mathrm{tan}\beta `$. An upper limit on the mass of the light CP–even Higgs boson within the MSSM grows with increasing $`\mathrm{tan}\beta `$ and, for $`\mathrm{tan}\beta 1`$, reaches $`125128\text{ GeV}`$ in realistic SUSY models with $`M_S1000\text{ GeV}`$.

At the same time it is known from  that, for $`\mathrm{tan}\beta 5060`$, solutions to the renormalization group equations for the $`t`$–quark Yukawa coupling constant $`h_t(t)`$ are concentrated in the vicinity of the quasi–fixed point

$$Y_{\text{QFP}}(t_0)=\frac{E(t_0)}{6F(t_0)},$$
(2)
where

$$E(t)=\left[\frac{\stackrel{~}{\alpha }_3(t)}{\stackrel{~}{\alpha }_3(0)}\right]^{16/9}\left[\frac{\stackrel{~}{\alpha }_2(t)}{\stackrel{~}{\alpha }_2(0)}\right]^3\left[\frac{\stackrel{~}{\alpha }_1(t)}{\stackrel{~}{\alpha }_1(0)}\right]^{13/99},F(t)=\underset{0}{\overset{t}{}}E(t^{})𝑑t^{},$$

$$\stackrel{~}{\alpha }_i(t)=\left(\frac{g_i(t)}{4\pi }\right)^2,Y_t(t)=\left(\frac{h_t(t)}{4\pi }\right)^2,$$

with $`g_i`$ being the gauge constants of the Standard Model group. The variable $`t`$ is defined in the standard way: $`t=\mathrm{ln}(M_X^2/q^2)`$. Its value at the electroweak scale is $`t_0=2\mathrm{ln}(M_X/M_t^{\text{pole}})`$, where $`M_t^{\text{pole}}174.3\pm 5.1\text{ GeV}`$ is the pole mass of the $`t`$–quark. Along with the $`t`$–quark Yukawa coupling constant, solutions to the renormalization group equations for the corresponding trilinear coupling constant $`A_t`$ characterising the interaction of scalar fields and the combination $`𝔐_t^2=m_Q^2+m_U^2+m_2^2`$ of the scalar particle masses also approach the infrared quasi–fixed point. The properties of solutions to the renormalization group equations within the MSSM and the spectrum of particles in the infrared quasi–fixed point regime at $`\mathrm{tan}\beta 1`$ were investigated in ,.

A reduction of the number of independent parameters in the vicinity of the infrared quasi–fixed point considerably increased the predictive power of the theory. On the basis of the equation relating the Yukawa coupling constant for the $`t`$–quark with its mass at the electroweak scale

$$m_t(M_t^{\text{pole}})=\frac{h_t(M_t^{\text{pole}})}{\sqrt{2}}v\mathrm{sin}\beta ,$$
(3)
and the value calculated for the running mass of the $`t`$–quark within the $`\overline{MS}`$–scheme ($`m_t(M_t^{\text{pole}})=165\pm 5\text{ GeV}`$), it was shown in - that, for a broad class of solutions satisfying the renormalization group equations within the MSSM and corresponding to the infrared quasi–fixed point regime, $`\mathrm{tan}\beta `$ takes values in the interval between $`1.3`$ and $`1.8`$. These comparatively small values of $`\mathrm{tan}\beta `$ lead to much more stringent constraints on the mass of the lightest Higgs boson. A detailed theoretical analysis performed in ,, revealed that, in the case being considered, its mass does not exceed $`94\pm 5\text{ GeV}`$, which is $`2530\text{ GeV}`$ below the absolute upper limit in the minimal SUSY model. It should be noted that the LEP II constraints on the mass of the lightest Higgs boson  are such that a considerable fraction of solutions approaching a quasi–fixed point at $`\mathrm{tan}\beta 1`$ have already been ruled out by existing experimental data.

All the aforesaid furnishes a sufficient motivation for studying the Higgs sector in more complicated SUSY models, as well renormalization group equations and solutions to these equations therein. The present article is devoted to an analysis of coupling constant renormalization within a modified Next–to–Minimal SUSY Model (MNSSM), where the mass of the lightest Higgs boson can be as large as $`120130\text{ GeV}`$ even at comparatively small values of $`\mathrm{tan}\beta 2`$. In addition, the spectrum of superpartners of observable particles and of Higgs bosons is studied in the vicinity of the quasi–fixed point of the renormalization group equations within the MNSSM.

## 2 Modified NMSSM

The Next–to–Minimal Supersymmetric standard Model (NMSSM) - is the simplest extension of the MSSM. Historically, the NMSSM arose as one of the possible solutions to the problem of the $`\mu `$–term in supergravity (SUGRA) models . Along with observable superfields, SUGRA theories contain a hidden sector that includes the dilaton and moduli fields ($`S`$ and $`T_m`$, respectively), which are singlet in gauge interactions. The total superpotential in SUGRA models is usually represented as an expansion in the superfields of the observable sector; that is,

$$W=W_0(S,T_m)+\mu (S,T_m)(\widehat{H}_1\widehat{H}_2)+h_t(S,T_m)(\widehat{Q}\widehat{H}_2)\widehat{U}_R^c+\mathrm{},$$
(4)
where $`W_0(S,T_m)`$ is the superpotential of the hidden sector. The expansion in (4) presumes that the parameter $`\mu `$ appearing in front of the bilinear term $`(\widehat{H}_1\widehat{H}_2)`$ must be about the Planck mass, since this scale is the only dimensional parameter characterising the hidden sector of the theory. In this case, however, the Higgs bosons $`H_1`$ and $`H_2`$ acquire an enormous mass ($`m_{H_1,H_2}^2\mu ^2M_{\text{Pl}}^2`$) and $`SU(2)U(1)`$ symmetry remains unbroken.

In the NMSSM, an additional singlet superfield $`\widehat{Y}`$ is introduced, while the term $`\mu (\widehat{H}_1\widehat{H}_2)`$ is replaced by $`\lambda \widehat{Y}(\widehat{H}_1\widehat{H}_2)+(\varkappa /3)\widehat{Y}^3`$. A spontaneous breakdown of gauge symmetry leads to the emergence of the vacuum expectation value $`Y=y/\sqrt{2}`$ of the field $`Y`$ and to generation an effective $`\mu `$–term ($`\mu =\lambda Y`$). The resulting superpotential of the nonminimal SUSY model is invariant under discrete transformations of the $`Z_3`$ group . The $`Z_3`$ symmetry of the superpotential of the observable sector naturally arises in string models, where all observable fields are massless in the limit of exact supersymmetry.

Upon the introduction of the neutral field $`Y`$ in the superpotential of the NMSSM, there arises the corresponding $`F`$–term in the potential of interaction of Higgs fields. As a result, an upper limit on the mass of the lightest Higgs boson becomes higher than that in the MSSM:

$$m_h\sqrt{\frac{\lambda ^2}{2}v^2\mathrm{sin}^22\beta +M_Z^2\mathrm{cos}^22\beta +\mathrm{\Delta }}.$$
(5)
In the tree approximation ($`\mathrm{\Delta }=0`$), relation (5) was obtained in . For $`\lambda 0`$, the expressions for the upper limit in the MSSM and in the NMSSM coincide, after the substitution of $`\lambda y/\sqrt{2}`$ for $`\mu `$. The Higgs sector of the nonminimal SUSY model and one–loop corrections to it were studied in ,. In , the upper limit on the mass of the lightest Higgs boson within the NMSSM was contrasted against the analogous limits in the minimal standard and the minimal SUSY model.

From relation (5), it follows that the upper limit on $`m_h`$ grows with increasing $`\lambda (t_0)`$. It should be noted that only in the region of small values of $`\mathrm{tan}\beta `$ does it differ significantly from the analogous limit in the MSSM. As to the small $`\mathrm{tan}\beta `$ scenario, it is realised in the case of sufficiently large values of $`h_t(t_0)`$. The growth of the Yukawa coupling constants at the electroweak scale is accompanied by an increase in $`h_t(0)`$ and $`\lambda (0)`$ at the Grand Unification scale; therefore, the upper limit on the mass of the lightest Higgs boson in the nonminimal SUSY model attains a maximum value in the limit of strong Yukawa coupling, in which case both $`h_t^2(0)`$ and $`\lambda ^2(0)`$ are much greater than $`g_i^2(0)`$.

Unfortunately, we were unable to obtain a self–consistent solution in the regime of strong Yukawa coupling within the NMSSM featuring the minimal set of fundamental parameters. Moreover, $`Z_3`$ symmetry, which makes it possible to avoid the problem of the $`\mu `$–term in the nonminimal SUSY model, leads to the emergence of three degenerate vacua in the theory. Immediately following the phase transition at the electroweak scale, the Universe is filled with three degenerate phases that must be separated by domain walls. However, the hypothesis of a domain structure of the vacuum is at odds with data from astrophysical observations. An attempt at destroying $`Z_3`$ symmetry and the domain structure of the vacuum by introducing nonrenormalizable operators in the NMSSM Lagrangian leads to the appearance of quadratic divergences – that is, to the hierarchy problem .

In order to avoid the domain structure of the vacuum and to obtain a self–consistent solution in the regime of strong Yukawa coupling, it is necessary to modify the nonminimal SUSY model. The simplest way to modify the NMSSM is to introduce additional terms in the superpotential of the Higgs sector, $`\mu (\widehat{H}_1\widehat{H}_2)`$ and $`\mu ^{}\widehat{Y}^2`$ , that are not forbidden by gauge symmetry. The additional bilinear terms in the NMSSM superpotential destroy $`Z_3`$ symmetry, and domain walls are not formed in such a theory. Upon the introduction of the parameter $`\mu `$, it becomes possible to obtain the spectrum of SUSY particles in the modified model; for a specific choice of $`\mu ^{}`$, the mass of the lightest Higgs boson reaches its upper limit, taking the largest value at $`\varkappa =0`$. In analysing the modified NMSSM, it is therefore reasonable to set the coupling constant for the self–interaction of neutral superfields $`\widehat{Y}`$ to zero.

The MNSSM superpotential involves a large number of Yukawa coupling constants. At $`\mathrm{tan}\beta 1`$, they are all negligibly small, however, with the exception of the $`t`$–quark Yukawa coupling constant $`h_t`$ and the coupling constant $`\lambda `$, which is responsible for the interaction of the superfield $`\widehat{Y}`$ with the doublets $`\widehat{H}_1`$ and $`\widehat{H}_2`$. Thus, the total superpotential of the modified NMSSM can be represented in the form

$$W_{\text{MNSSM}}=\mu (\widehat{H}_1\widehat{H}_2)+\mu ^{}\widehat{Y}^2+\lambda \widehat{Y}(\widehat{H}_1\widehat{H}_2)+h_t(\widehat{Q}\widehat{H}_2)\widehat{U}_R^c.$$
(6)
Within SUGRA models, the terms in the superpotential (6) that are bilinear in the superfields can be generated owing to the term $`(Z(H_1H_2)+Z^{}Y^2+h.c)`$ in the Kähler potential , or owing to the nonrenormalized interaction of fields from the observable and the hidden sector (this interaction may be due to nonperturbative effects) ,.

Along with the parameters $`\mu `$ and $`\mu ^{}`$, the masses of scalar fields $`m_i^2`$, and the gaugino masses $`M_i`$ are also generated upon a soft breakdown of supersymmetry. Moreover, a trilinear coupling constant $`A_i`$ for the interaction of scalar fields is associated in the total Lagrangian of the theory with each Yukawa coupling constant, while a bilinear coupling constant $`B`$($`B^{}`$) is associated there with the parameter $`\mu `$($`\mu ^{}`$). The hypothesis of universality of these constants at the scale $`M_X`$ makes it possible to reduce their number to four: the scalar particle mass $`m_0`$, the trilinear coupling constant $`A`$ and the bilinear coupling constant $`B_0`$ for the interaction of scalar fields, and the gaugino mass $`M_{1/2}`$.

## 3 Analysis of the evolution of Yukawa couplings and determination of the quasi–fixed point

The MNSSM parameters

$$\lambda ,h_t,\mu ,\mu ^{},m_0,A,B_0,M_{1/2}$$

specified at the Grand Unification scale evolve down to the electroweak scale or the scale of supersymmetry breakdown. Their renormalization is determined by the set of renormalization group equations, these equations for the coupling constants $`\lambda `$, $`h_t`$, $`A_i`$, $`m_i^2`$, and $`M_i`$ being coincident with the corresponding renormalization group equations within the NMSSM (see, for example, ) if one sets $`\varkappa =0`$ in them. The equations describing the evolution of $`\mu `$, $`\mu ^{}`$, $`B`$, and $`B^{}`$ within the modified NMSSM were obtained in .

Even in the one–loop approximation, the full system of renormalization group equations is nonlinear, so that it is hardly possible to solve it analytically. This set of equations can be broken down into two subsets. The first subset includes equations that describe the evolution of gauge and Yukawa coupling constants and of parameters $`\mu `$ and $`\mu ^{}`$. The second subset comprises equations for the parameters of a soft breakdown of supersymmetry.

In studying the evolution of the Yukawa coupling constants, it is convenient to introduce, instead of the constants $`h_t`$, $`\lambda `$, and $`g_i`$, the ratios

$$\rho _t(t)=\frac{Y_t(t)}{\stackrel{~}{\alpha }_3(t)},\rho _\lambda (t)=\frac{Y_\lambda (t)}{\stackrel{~}{\alpha }_3(t)},\rho _1(t)=\frac{\stackrel{~}{\alpha }_1(t)}{\stackrel{~}{\alpha }_3(t)},\rho _2(t)=\frac{\stackrel{~}{\alpha }_2(t)}{\stackrel{~}{\alpha }_3(t)},$$

where $`Y_\lambda (t)=\lambda ^2(t)/(4\pi )^2`$. The region of admissible values of the Yukawa coupling constants at the electroweak scale is bounded by the quasi–fixed (or Hill) line. Beyond this region, solutions to the renormalization group equations for $`Y_i(t)`$ develop a Landau pole below the scale $`M_X`$, so that perturbation theory becomes inapplicable for $`q^2M_X^2`$. The results of our numerical calculations are presented in Fig. 1, whence one can see that, in the regime of strong Yukawa coupling, all solutions for $`Y_i(t)`$ are attracted to the Hill line, which intersects the $`\rho _t`$ axis at the point whose coordinates $`(\rho _\lambda (t_0),\rho _t(t_0))=(0,0.087)`$ correspond to the quasi–fixed point in the MSSM.

In analysing the results of the numerical calculations (see Fig. 1), attention is captured by a pronounced nonuniformity in the distribution of solutions to the renormalization group equations along the quasi–fixed line. The main reason behind this is that, in the regime of strong Yukawa coupling, solutions are attracted not only to the quasi–fixed but also to the infrared fixed (or invariant) line. The latter connects two fixed points. One of them is the stable infrared fixed point for the set of renormalization group equations within the MNSSM $`(\rho _t=7/18,\rho _\lambda =0,\rho _1=0,\rho _2=0)`$ . As the invariant line approaches this point, $`\rho _\lambda (\rho _t7/18)^{25/14}`$. The other fixed point $`(\rho _\lambda /\rho _t)=1`$ corresponds to large values of the Yukawa coupling constants, $`Y_t,Y_\lambda \stackrel{~}{\alpha }_i`$, in which case the gauge coupling constants can be disregarded . In the limiting case of $`\rho _\lambda ,\rho _t1`$, the asymptotic behaviour of the curve being studied is given by

$$\rho _\lambda =\rho _t\frac{8}{15}\frac{2}{75}\rho _1.$$
(7)
The infrared fixed lines and their properties in the minimal standard and the minimal supersymmetric model were studied in detail elsewhere .

With increasing initial values of the Yukawa coupling constants $`Y_t(0)`$ and $`Y_\lambda (0)`$ at the Grand Unification scale, the region where solutions are concentrated at the electroweak scale shrinks abruptly and all solutions to the renormalization group equations within the MNSSM are focused near the point of intersection of the invariant and the quasi–fixed line:

$$\rho _t^{\text{QFP}}(t_0)=0.803,\rho _\lambda ^{\text{QFP}}(t_0)=0.224.$$
(8)
This point can be considered as the quasi–fixed point for the set of renormalization group equations for the modified NMSSM .

Among subsidiary constraints that are frequently imposed in studying supersymmetric models, we would like to mention the unification of the Yukawa coupling constants for the $`b`$–quark and the $`\tau `$–lepton at the scale $`M_X`$; this usually occurs in minimal schemes for unifying gauge interactions – for example, in those that are based on the $`SU(5)`$, the $`E_6`$, or the $`SO(10)`$ group. The unification of $`h_b`$ and $`h_\tau `$ within the MNSSM is realised only in the case where the constants satisfy a specific relation between $`Y_t`$ and $`Y_\lambda `$. Integrating the renormalization group equations and substituting $`R_{b\tau }(t_0)=m_b(t_0)/m_\tau (t_0)=1.61`$, which corresponds to $`m_\tau (t_0)=1.78\text{ GeV}`$ and $`m_b(t_0)=2.86\text{ GeV}`$, we obtain

$$\frac{Y_t(0)}{Y_t(t_0)}=\left[\frac{R_{b\tau }(0)}{R_{b\tau }(t_0)}\right]^{\frac{21}{2}}\left[\frac{\stackrel{~}{\alpha }_3(t_0)}{\stackrel{~}{\alpha }_3(0)}\right]^{\frac{68}{9}}\left[\frac{\stackrel{~}{\alpha }_2(t_0)}{\stackrel{~}{\alpha }_2(0)}\right]^{\frac{9}{4}}\left[\frac{\stackrel{~}{\alpha }_1(t_0)}{\stackrel{~}{\alpha }_1(0)}\right]^{\frac{463}{396}}\left[\frac{Y_\lambda (0)}{Y_\lambda (t_0)}\right]^{\frac{1}{4}}3.67\left[\frac{Y_\lambda (0)}{Y_\lambda (t_0)}\right]^{\frac{1}{4}}.$$
(9)
The results obtained here indicate that $`b\tau `$ unification is possible under the condition that $`Y_t(0)Y_t(t_0)`$, which is realised only in the regime of strong Yukawa coupling. By varying the running mass $`m_b(m_b)`$ of the $`b`$–quark from $`4.1`$ to $`4.4\text{ GeV}`$, we found that the equality of the Yukawa coupling constants at the Grand Unification scale can be achieved only at $`\mathrm{tan}\beta 2`$.

The possibility of unifying the Yukawa coupling constants within the NMSSM was comprehensively studied in ,. The condition $`Y_b(0)=Y_\tau (0)`$ imposes stringent constraints on the parameter space of the model being studied. Since $`h_b`$ and $`h_\tau `$ are small in magnitude at $`\mathrm{tan}\beta 1`$, they can be generated, however, owing to nonrenormalizable operators upon a spontaneous breakdown of symmetry at the Grand Unification scale. In this case, $`h_b`$ and $`h_\tau `$ may be different. In studying the spectrum of superpartners below, we will not therefore assume that $`R_{b\tau }(0)=1`$.

## 4 Renormalization of the soft SUSY breaking parameters

If the evolution of gauge and Yukawa coupling constants is known, the remaining subset of renormalization group equations within the MNSSM can be treated as a set of linear differential equations for the parameters of a soft breakdown of supersymmetry. For universal boundary conditions, a general solution for the trilinear coupling constants $`A_i(t)`$ and for the masses of scalar fields $`m_i^2(t)`$ has the form

$$\begin{array}{c}A_i(t)=e_i(t)A+f_i(t)M_{1/2},\\ 𝔐_i^2(t)=a_i(t)m_0^2+b_i(t)M_{1/2}^2+c_i(t)AM_{1/2}+d_i(t)A^2.\end{array}$$
(10)
The functions $`e_i(t)`$, $`f_i(t)`$, $`a_i(t)`$, $`b_i(t)`$, $`c_i(t)`$, and $`d_i(t)`$, which determine the evolution of $`A_i(t)`$ and $`m_i^2(t)`$, remain unknown. The results of our numerical calculations reveal that these functions greatly depend on the choice of Yukawa coupling constants at the scale $`M_X`$.

In analysing the behaviour of solutions to the renormalization group equations in the regime of strong Yukawa coupling, it is more convenient to consider, instead of the squares of the scalar particle masses, their linear combinations

$$\begin{array}{cc}\hfill 𝔐_t^2(t)& =m_2^2(t)+m_Q^2(t)+m_U^2(t),\hfill \\ \hfill 𝔐_\lambda ^2(t)& =m_1^2(t)+m_2^2(t)+m_y^2(t).\hfill \end{array}$$
(11)
For the universal boundary conditions, solutions to the differential equations for $`𝔐_i^2(t)`$ can be represented in the same form as the solutions for $`m_i^2(t)`$ (see (10)); that is

$$𝔐_i^2(t)=3\stackrel{~}{a}_i(t)m_0^2+\stackrel{~}{b}_i(t)M_{1/2}^2+\stackrel{~}{c}_i(t)AM_{1/2}+\stackrel{~}{d}_i(t)A^2.$$
(12)
Since the homogeneous equations for $`A_i(t)`$ and $`𝔐_i^2(t)`$ have the same form, the functions $`\stackrel{~}{a}_i(t)`$ and $`e_i(t)`$ coincide.

With increasing $`Y_i(0)`$, the functions $`e_i(t_0)`$, $`c_i(t_0)`$, and $`d_i(t_0)`$ decrease and tend to zero in the limit $`Y_i(0)\mathrm{}`$. Concurrently, $`A_t(t)`$, $`A_\lambda (t)`$, $`𝔐_t^2(t)`$, and $`𝔐_\lambda ^2(t)`$ become independent of $`A`$ and $`m_0^2`$, while relations (10) and (12) are significantly simplified. This behaviour of the solutions in question implies that, as the solutions to the renormalization group equations for the Yukawa coupling constants approach quasi–fixed points, the corresponding solutions for $`A_i(t)`$ and $`𝔐_i^2(t)`$ also approach the quasi–fixed points whose coordinates are

$`\rho _{A_t}^{\text{QFP}}(t_0)`$ $`1.77,`$ $`\rho _{𝔐_t^2}^{\text{QFP}}(t_0)`$ $`6.09,`$ (13)
$`\rho _{A_\lambda }^{\text{QFP}}(t_0)`$ $`0.42,`$ $`\rho _{𝔐_\lambda ^2}^{\text{QFP}}(t_0)`$ $`2.28,`$
where $`\rho _{A_i}(t)=A_i(t)/M_{1/2}`$ and $`\rho _{𝔐_i^2}(t)=𝔐_i^2/M_{1/2}^2`$. At the same time, the functions $`a_i(t)`$ approach some constants independent of $`t`$ and $`Y_i(0)`$:

$$\begin{array}{c}a_y(t)1/7,a_1(t)4/7,a_2(t)5/7,\\ a_u(t)1/7,a_q(t)4/7.\end{array}$$
(14)
In the case of nonuniversal boundary conditions at $`Y_t(0)Y_\lambda (0)`$, the required solution to the renormalization group equations for $`A_i(t)`$ and $`𝔐_i^2(t)`$ can be represented as

$$\begin{array}{cc}\hfill \left(\genfrac{}{}{0pt}{}{A_t(t)}{A_\lambda (t)}\right)& =\alpha _1\left(\genfrac{}{}{0pt}{}{v_{11}(t)}{v_{21}(t)}\right)(ϵ_t(t))^{\lambda _1}+\alpha _2\left(\genfrac{}{}{0pt}{}{v_{12}(t)}{3v_{22}(t)}\right)(ϵ_t(t))^{\lambda _2}+\mathrm{},\hfill \\ \hfill \left(\genfrac{}{}{0pt}{}{𝔐_t^2(t)}{𝔐_\lambda ^2(t)}\right)& =\beta _1\left(\genfrac{}{}{0pt}{}{v_{11}(t)}{v_{21}(t)}\right)(ϵ_t(t))^{\lambda _1}+\beta _2\left(\genfrac{}{}{0pt}{}{v_{12}(t)}{3v_{22}(t)}\right)(ϵ_t(t))^{\lambda _2}+\mathrm{},\hfill \end{array}$$
(15)
where $`\alpha _i`$ and $`\beta _i`$ are constants of integration that can be expressed in terms of $`A_t(0)`$, $`A_\lambda (0)`$, $`𝔐_t^2(0)`$, and $`𝔐_\lambda ^2(0)`$; $`ϵ_t(t)=Y_t(t)/Y_t(0)`$; $`\lambda _1=1`$ and $`\lambda _2=3/7`$. The functions $`v_{ij}(t)`$ are weakly dependent on the Yukawa coupling constants at the scale $`M_X`$, and $`v_{ij}(0)=1`$. In equations (15), we have omitted terms proportional to $`M_{1/2}`$, $`M_{1/2}^2`$, $`A_i(0)M_{1/2}`$, and $`A_i(0)A_j(0)`$.

With increasing $`Y_t(0)Y_\lambda (0)`$, the dependence of $`A_i(t_0)`$ and $`𝔐_i^2(t_0)`$ on $`\alpha _1`$ and $`\beta _1`$ quickly becomes weaker. The results of our numerical analysis that are displayed in Fig. 2 indicate that, for $`h_t^2(0)=\lambda ^2(0)=20`$ and boundary conditions uniformly distributed in the $`(A_t,A_\lambda )`$ and the $`(𝔐_t^2,𝔐_\lambda ^2)`$ plane, the solutions to the renormalization group equations for the parameters of the soft SUSY breaking in the vicinity of the quasi–fixed point are concentrated near some straight lines. The equations of these straight lines can be obtained by setting $`A_\lambda (0)=3A_t(0)`$ and $`𝔐_\lambda ^2(0)=3𝔐_t^2(0)`$ (that is, $`\alpha _1=\beta _1=0`$) at the Grand Unification scale. As a result, we find that, at the electroweak scale, the parameters of a soft breakdown of supersymmetry satisfy the relations

$$\begin{array}{c}A_t+0.137(0.147)A_\lambda =1.70M_{1/2},\\ 𝔐_t^2+0.137(0.147)𝔐_\lambda ^2=5.76M_{1/2}^2.\end{array}$$
(16)
The equation for $`𝔐_i^2`$ has been obtained for all $`A_i(0)`$ set to zero. In relations (16), the coefficients obtained by fitting the results of our numerical calculations (see Fig. 2) are indicated parenthetically. As the Yukawa coupling constants approach quasi–fixed points, the two sets of coefficients in (16) approach fast each other and, at $`Y_i(0)1`$, become virtually coincident.

## 5 Spectrum of SUSY particles and Higgs bosons

Let us now proceed to study of the spectrum of the superpartners of observable particles and Higgs bosons in the vicinity of the quasi–fixed point within the MNSSM. The Yukawa coupling constants $`h_t`$ and $`\lambda `$ are determined here by relations (8). The value of $`\mathrm{tan}\beta `$ can be calculated by formula (3). In the regime of the infrared quasi–fixed point at $`m_t(M_t^{\text{pole}})=165\text{ GeV}`$ the result is $`\mathrm{tan}\beta =1.88`$.

The remaining fundamental parameters of the MNSSM must be chosen in such a way that a spontaneous breakdown of $`SU(2)U(1)`$ gauge symmetry occur at the electroweak scale. The position of the physical minimum of the potential representing the interaction of Higgs fields is determined by solving the set of nonlinear algebraic equations

$$\frac{V(v_1,v_2,y)}{v_1}=0,\frac{V(v_1,v_2,y)}{v_2}=0,\frac{V(v_1,v_2,y)}{y}=0,$$
(17)
where $`V(v_1,v_2,y)`$ is the effective potential of interaction of Higgs fields within the MNSSM .

Since the vacuum expectation value $`v`$ and $`\mathrm{tan}\beta `$ are known, the set of equations (17) can be used to determine the parameters $`\mu `$ and $`B_0`$ and to compute the vacuum expectation value $`Y`$. Instead of $`\mu `$, it is convenient to introduce here $`\mu _{\text{eff}}=\mu +\lambda y/\sqrt{2}`$. The sign of $`\mu _{\text{eff}}`$ is not fixed in solving the set of equations (17); it must be considered as a free parameter of the theory. The results obtained in this way for the vacuum expectation value $`y`$, the parameters $`\mu _{\text{eff}}`$ and $`B_0`$, and the spectrum of particles within the modified NMSSM depend on the choice of $`A`$, $`m_0`$, $`M_{1/2}`$, and $`\mu ^{}`$.

It is of particular interest to analyse the spectrum of particles in that region of the parameter space of the MNSSM where the mass of the lightest Higgs boson is close to its theoretical upper limit, since the remaining part of the parameter space is virtually ruled out by the existing experimental data. For each individual set of the parameters $`A`$, $`m_0`$, and $`M_{1/2}`$, the mass of the lightest Higgs boson reaches the upper bound on itself at a specific choice of $`\mu ^{}`$. It is precisely at these values of the parameter $`\mu ^{}`$ that we have calculated the particle spectrum presented in Tables 1 and 2. On the basis of our numerical results given there, one can judge the effect of the fundamental constants $`A`$, $`m_0`$, and $`M_{1/2}`$ on the spectrum of the superpartners of the $`t`$–quark ($`m_{\stackrel{~}{t}_{1,2}}`$), of the gluino ($`M_3`$), of the neutralino ($`m_{\stackrel{~}{\chi }_{1,\mathrm{},5}}`$), of the chargino ($`m_{\stackrel{~}{\chi }_{1,2}^\pm }`$), and of the Higgs bosons ($`m_h`$, $`m_H`$, $`m_S`$, $`m_{A_{1,2}}`$). For each set of the aforementioned parameters, we quote the mass of the lightest Higgs boson according to the calculations in the one– and the two–loop approximation, along with the corresponding values of $`\mu _{\text{eff}}`$, $`B_0`$, $`y`$, and $`\mu ^{}`$. As can be seen from the data displayed in Tables 1 and 2, the qualitative pattern of the spectrum within the MNSSM undergoes no changes in response to variations of the parameters $`A`$ and $`m_0`$ within reasonable limits.

The CP–even Higgs boson ($`m_S`$), which corresponds to the neutral field $`Y`$ is the heaviest particle in the spectrum of the modified NMSSM, while the neutralino ($`m_{\chi _5}`$) is the heaviest fermion there, the main contribution to its wave function coming from the superpartner of the field $`Y`$. With increasing $`m_0^2`$ the masses of the squarks, the Higgs bosons, and the heavy chargino and neutralino grow, whereas the spectrum of extremely light particles remains unchanged. Since the dependence of the parameters of a soft breakdown of supersymmetry on $`A`$ disappears at the electroweak scale in the regime of strong Yukawa coupling, the parameters $`\mu _{\text{eff}}`$, $`B`$, and $`\mu ^{}`$, together with the spectrum of the superpartners of observable particles and the mass of the lightest Higgs boson, undergo only slight changes in response to a variation of the trilinear coupling constant for the interaction of scalar fields from $`M_{1/2}`$ to $`M_{1/2}`$. Despite this, the $`A`$ dependence of masses of one of the CP–even ($`m_S`$) and two CP–odd ($`m_{A_{1,2}}`$) Higgs bosons survives. It is due primarily to the fact that the bilinear coupling constant $`B^{}`$ for the interaction of neutral scalar fields is proportional to $`A`$. It should be noted in addition that, for a specific choice of fundamental parameters (in particular, of the parameter $`A`$), the mass of the lightest CP–odd Higgs boson may prove to be about $`100\text{ GeV}`$ or less. However, this Higgs boson takes virtually no part in electroweak interactions, since the main contribution to its wave function comes from the CP–odd component of the field $`Y`$. Therefore, attempts at experimentally detecting it run into problems.

Loop corrections play an important role in calculating the mass of the lightest Higgs boson. Their inclusion results in that the mass of the lightest Higgs boson proves to be greater for $`\mu _{\text{eff}}<0`$ than for $`\mu _{\text{eff}}>0`$. This is because $`m_h`$ grows as the mixing in he sector of the superpartners of the $`t`$–quark ($`\stackrel{~}{t}_R`$ and $`\stackrel{~}{t}_L`$) becomes stronger. The point is that the mixing of $`\stackrel{~}{t}_R`$ and $`\stackrel{~}{t}_L`$ is determined by the quantity $`X_t=A_t+\mu _{\text{eff}}/\mathrm{tan}\beta `$ and is therefore greater in magnitude for $`\mu _{\text{eff}}<0`$ since $`A_t<0`$. It should also be noted that the inclusion of two–loop corrections leads to a reduction of $`m_h`$ by approximately $`10\text{ GeV}`$. The mass of the lightest Higgs boson depends only slightly on $`A`$ and $`m_0`$, because the squark masses depend slightly on the corresponding fundamental parameters (see Tables 1 and 2). The value of $`m_h`$ is determined primarily by the supersymmetry breaking scale $`M_S`$ – that is, by the quantity $`M_3`$. From our numerical results quoted in Tables 1 and 2, one can see that, at $`m_t(M_t^{\text{pole}})=165\text{ GeV}`$ and $`M_32\text{ TeV}`$, the mass of the lightest Higgs boson does not exceed $`127\text{ GeV}`$.

## 6 Conclusions

We have studied coupling constant renormalization and the spectrum of particles within the modified Next–to–Minimal Supersymmetric Standard Model (MNSSM). We have shown that, in the regime of strong Yukawa coupling, solutions to the renormalization group equations for $`Y_i(t)`$ are attracted to the Hill line and that, under specific conditions $`b\tau `$ unification is realised at the scale $`M_X`$. In the limit $`Y_i(0)\mathrm{}`$, all solutions for the Yukawa coupling constants are concentrated in the vicinity of the quasi–fixed point that is formed in the space of the Yukawa coupling constants as the result of intersection of the invariant and the Hill line.

As the Yukawa coupling constants approach the quasi–fixed point, the corresponding trilinear coupling constants and combinations (11) of the scalar particle masses cease to depend on the boundary conditions at the scale $`M_X`$. In the case of nonuniversal boundary conditions, $`A_i(t)`$ and $`𝔐_i^2(t)`$ are attracted to straight lines in the space spanned by the parameters of a soft breakdown of supersymmetry and, with increasing $`Y_i(0)`$, approach the quasi–fixed points, moving along these straight lines.

We have analysed the spectrum of particles in the infrared quasi–fixed point regime of the MNSSM. The CP–even Higgs boson, which corresponds to the neutral field $`Y`$, is the heaviest particle in this spectrum. At reasonable values of the parameters of the model being studied, the gluinos, the squarks, and the heavy Higgs bosons are much heavier than the lightest Higgs boson and than the lightest chargino and the lightest neutralino as well. This is not so only for one of the CP–odd Higgs bosons whose mass changes within a wide range in response to variations in the fundamental parameters of the MNSSM. In the vicinity of the quasi–fixed point at $`m_t(M_t^{\text{pole}})=165\text{ GeV}`$, the mass of the lightest Higgs boson does not exceed $`127\text{ GeV}`$.

## Acknowledgements

The authors are grateful to M. I. Vysotsky, D. I. Kazakov, L. B. Okun, and K. A. Ter–Martirosyan for stimulating questions and comments, and P. M. Zerwas and D. J. Miller for fruitful discussions. R. B. Nevzorov is indebted to DESY Theory Group for hospitality extended to him where the main part of this paper was made.

This work was supported by the Russian Foundation for Basic Research (RFBR), projects ## 00-15-96786, 00-15-96562, 02-02-17379.

Table 1. Particle spectrum in the vicinity of the quasi–fixed point in the MNSSM at $`m_t(M_t^{\text{pole}})=165\text{ GeV}`$, $`\mathrm{tan}\beta 1.883`$, and $`\mu _{\text{eff}}>0`$ depending upon the choice of fundamental parameters $`A`$, $`m_0`$, and $`M_{1/2}`$ (all parameters and masses are given in GeV).

| $`m_0^2`$ | 0 | $`M_{1/2}^2`$ | 0 | 0 | 0 | 0 |
| --- | --- | --- | --- | --- | --- | --- |
| $`A`$ | 0 | 0 | $`M_{1/2}`$ | $`0.5M_{1/2}`$ | 0 | 0 |
| $`M_{1/2}`$ | -392.8 | -392.8 | -392.8 | -392.8 | -785.5 | -196.4 |
| $`m_t(t_0)`$ | 165 | 165 | 165 | 165 | 165 | 165 |
| $`\mathrm{tan}\beta `$ | 1.883 | 1.883 | 1.883 | 1.883 | 1.883 | 1.883 |
| $`\mu _{\text{eff}}`$ | 728.6 | 841.7 | 726.8 | 730.1 | 1361.2 | 380.4 |
| $`B_0`$ | -1629.1 | -1935.4 | -1260.0 | -1813.2 | -3064.4 | -861.8 |
| $`y`$ | -0.00037 | -0.00021 | -0.00043 | -0.00035 | -0.00006 | -0.00233 |
| $`\mu ^{}(t_0)`$ | -1899.8 | -2176.7 | -1905.9 | -1898.3 | -3544.6 | -993.1 |
| $`𝐦_𝐡(𝐭_\mathrm{𝟎})`$ | 125.0 | 125.1 | 125.0 | 125.0 | 134.9 | 114.8 |
| (1–loop) |  |  |  |  |  |  |
| $`𝐦_𝐡(𝐭_\mathrm{𝟎})`$ | 118.4 | 118.5 | 118.4 | 118.4 | 123.2 | 111.9 |
| (2–loop) |  |  |  |  |  |  |
| $`M_3(1\text{ TeV})`$ | 1000 | 1000 | 1000 | 1000 | 2000 | 500 |
| $`m_{\stackrel{~}{t}_1}(1\text{ TeV})`$ | 840.6 | 889.7 | 841.1 | 840.3 | 1652.0 | 447.4 |
| $`m_{\stackrel{~}{t}_2}(1\text{ TeV})`$ | 695.1 | 713.6 | 696.6 | 694.3 | 1366.2 | 371.6 |
| $`m_H(1\text{ TeV})`$ | 898.5 | 1080.5 | 895.4 | 900.3 | 1691.0 | 468.8 |
| $`m_S(1\text{ TeV})`$ | 2623.4 | 3034.3 | 2452.2 | 2706.0 | 4901.7 | 1378.0 |
| $`m_{A_1}(1\text{ TeV})`$ | 953.9 | 1113.8 | 1245.7 | 925.2 | 1722.6 | 538.2 |
| $`m_{A_2}(1\text{ TeV})`$ | 704.3 | 762.7 | 872.0 | 318.2 | 1366.2 | 302.2 |
| $`m_{\stackrel{~}{\chi }_1}(t_0)`$ | 164.6 | 164.4 | 164.6 | 164.6 | 326.9 | 84.3 |
| $`m_{\stackrel{~}{\chi }_2}(t_0)`$ | 327.8 | 327.6 | 327.8 | 327.8 | 649.4 | 170.1 |
| $`m_{\stackrel{~}{\chi }_3}(1\text{ TeV})`$ | 755.1 | 870.8 | 753.3 | 756.7 | 1404.2 | 400.9 |
| $`|m_{\stackrel{~}{\chi }_4}(1\text{ TeV})|`$ | 755.9 | 872.6 | 755.1 | 758.4 | 1405.0 | 404.3 |
| $`|m_{\stackrel{~}{\chi }_5}(1\text{ TeV})|`$ | 1931.8 | 2212.3 | 1938 | 1930.3 | 3599.0 | 1015.4 |
| $`m_{\stackrel{~}{\chi }_1^\pm }(t_0)`$ | 327.8 | 327.6 | 327.8 | 327.8 | 649.4 | 169.9 |
| $`m_{\stackrel{~}{\chi }_2^\pm }(1\text{ TeV})`$ | 757.0 | 872.6 | 755.2 | 758.5 | 1405.2 | 404.5 |

Table 2. Particle spectrum in the vicinity of the quasi–fixed point in the MNSSM at $`m_t(M_t^{\text{pole}})=165\text{ GeV}`$, $`\mathrm{tan}\beta 1.883`$, and $`\mu _{\text{eff}}<0`$ depending upon the choice of fundamental parameters $`A`$, $`m_0`$, and $`M_{1/2}`$ (all parameters and masses are given in GeV).

| $`m_0^2`$ | 0 | $`M_{1/2}^2`$ | 0 | 0 | 0 | 0 |
| --- | --- | --- | --- | --- | --- | --- |
| $`A`$ | 0 | 0 | $`M_{1/2}`$ | $`M_{1/2}`$ | 0 | 0 |
| $`M_{1/2}`$ | -392.8 | -392.8 | -392.8 | -392.8 | -785.5 | -196.4 |
| $`m_t(t_0)`$ | 165 | 165 | 165 | 165 | 165 | 165 |
| $`\mathrm{tan}\beta `$ | 1.883 | 1.883 | 1.883 | 1.883 | 1.883 | 1.883 |
| $`\mu _{\text{eff}}`$ | -727.8 | -840.9 | -726.0 | -731.2 | -1360.7 | -378.9 |
| $`B_0`$ | 1008 | 1320.3 | 1366.7 | 647.9 | 2050.4 | 495.8 |
| $`y`$ | -0.00149 | -0.001 | -0.00128 | -0.00177 | -0.00020 | -0.0112 |
| $`\mu ^{}(t_0)`$ | 1671.5 | 1950.6 | 1656.8 | 1690.3 | 3172.7 | 857.8 |
| $`𝐦_𝐡(𝐭_\mathrm{𝟎})`$ | 134.1 | 134.9 | 134.0 | 134.2 | 143.1 | 124.1 |
| (1–loop) |  |  |  |  |  |  |
| $`𝐦_𝐡(𝐭_\mathrm{𝟎})`$ | 124.4 | 124.8 | 124.3 | 124.5 | 127.2 | 119.6 |
| (2–loop) |  |  |  |  |  |  |
| $`M_3(1\text{ TeV})`$ | 1000 | 1000 | 1000 | 1000 | 2000 | 500 |
| $`m_{\stackrel{~}{t}_1}(1\text{ TeV})`$ | 890.2 | 935.6 | 890.5 | 889.8 | 1682.8 | 507.9 |
| $`m_{\stackrel{~}{t}_2}(1\text{ TeV})`$ | 630.3 | 652.2 | 632.2 | 628.0 | 1328.1 | 283.5 |
| $`m_H(1\text{ TeV})`$ | 896.2 | 1078.5 | 893.5 | 899.3 | 1689.9 | 464.4 |
| $`m_S(1\text{ TeV})`$ | 2147.4 | 2565.9 | 2309.2 | 1972.3 | 4126.5 | 1097.7 |
| $`m_{A_1}(1\text{ TeV})`$ | 1123.2 | 1219.3 | 931.0 | 1437.9 | 1984.8 | 623.1 |
| $`m_{A_2}(1\text{ TeV})`$ | 857.6 | 1017.8 | 545.0 | 886.9 | 1657.5 | 412.8 |
| $`m_{\stackrel{~}{\chi }_1}(t_0)`$ | 160.0 | 160.5 | 160.0 | 160.0 | 324.4 | 74.9 |
| $`m_{\stackrel{~}{\chi }_2}(t_0)`$ | 311.1 | 313.7 | 311.0 | 311.2 | 639.9 | 141.4 |
| $`|m_{\stackrel{~}{\chi }_3}(1\text{ TeV})|`$ | 753.7 | 896.6 | 751.9 | 757.2 | 1403.4 | 398.5 |
| $`m_{\stackrel{~}{\chi }_4}(1\text{ TeV})`$ | 764.7 | 878.1 | 763.0 | 768.1 | 1410.0 | 416.7 |
| $`m_{\stackrel{~}{\chi }_5}(1\text{ TeV})`$ | 1700.7 | 1983.2 | 1685.8 | 1719.6 | 3221.8 | 879.1 |
| $`m_{\stackrel{~}{\chi }_1^\pm }(t_0)`$ | 310.7 | 313.4 | 310.7 | 310.8 | 639.8 | 139.4 |
| $`m_{\stackrel{~}{\chi }_2^\pm }(1\text{ TeV})`$ | 763.3 | 877.0 | 761.6 | 766.7 | 1409.1 | 414.5 |

## Figure captions

Fig. 1. Boundary conditions for the renormalization group equations of the MNSSM at the scale $`q=M_X`$ uniformly distributed in the $`(\rho _t,\rho _\lambda )`$ plane in a square $`2h_t^2(0),\lambda ^2(0)10`$ – Fig.1a, and the corresponding values of the Yukawa couplings at the electroweak scale – Fig.1b. The thick and thin curves in Fig.1b represent, respectively, the invariant and the Hill line. The dashed straight line in Fig.1b is a fit of the values $`(\rho _t(t_0),\rho _\lambda (t_0))`$ for $`20h_t^2(0),\lambda ^2(0)100`$.

Fig. 2. Boundary conditions for the renormalization group equations of the MNSSM at the Grand Unification scale ($`t=0`$) at $`h_t^2(0)=\lambda ^2(0)=20`$ uniformly distributed in the $`(A_t/M_{1/2},A_\lambda /M_{1/2})`$ plane – Fig. 2a, and the corresponding values of the trilinear couplings at the electroweak scale ($`t=t_0`$) – Fig. 2b. The straight line in Fig. 2b is a fit of the values $`(A_t(t_0),A_\lambda (t_0))`$.

Fig. 3. Boundary conditions for the renormalization group equations of the MNSSM at the Grand Unification scale ($`t=0`$) at $`h_t^2(0)=\lambda ^2(0)=20`$ and $`A_t(0)=A_\lambda (0)=0`$ uniformly distributed in the $`(𝔐_t^2/M_{1/2}^2,𝔐_\lambda ^2/M_{1/2}^2)`$ plane – Fig. 3a, and the corresponding values of the trilinear couplings at the electroweak scale ($`t=t_0`$) – Fig. 3b. The straight line in Fig. 3b is a fit of the values $`(𝔐_t^2(t_0),𝔐_\lambda ^2(t_0))`$.

Fig.1a. Fig.1b.

Fig.2a Fig.2b.

Fig.3a. Fig.3b.


format: text

text:
# Orbital-Spin Structure and Coupling to Lattice in 𝑅TiO3 with 𝑅=La,Pr,Nd and Sm

( December 6, 2002 )

## Abstract

The origin of the G-type antiferromagnetism (AFM(G)) and puzzling properties of RTiO3 with $`R`$=La are studied. We clarify that the crystal field from La caused by the GdFeO3-type distortion lifts the $`t_{2g}`$ degeneracy at Ti $`3d`$ orbitals. The lift stabilizes the AFM(G) with spin-exchange constant in agreement with neutron scattering results. The orbital-spin structures for $`R`$=Pr, Nd and Sm are also consistent with experiments. We propose that the GdFeO3-type distortion has a universal mechanism of controlling orbital-spin structure competing with the Jahn-Teller (JT) mechanism.

Rich magnetic and orbital phases, their phase transitions and interplays have attracted much interest in strongly correlated electron systems, particularly in transition metal (TM) oxides. Coupling to lattice further enriches the interplay through lattice distortions, dynamical phonons and cooperative effects such as JT distortions Imada98 . Cuprate superconductors and manganese perovskite compounds with colossal magnetoresistance belong to the TM oxides with $`3d`$ $`e_g`$ bands at the Fermi level. Perovskite-type Ti oxides $`R`$TiO3 with $`R`$ being a rare-earth ion belong to the same type but with $`3d`$ $`t_{2g}`$ bands at the Fermi level and show a very different behavior. Particularly, while the above mother materials are commonly typical Mott insulators, $`R`$TiO3 shows markedly rich and complicated behaviors possibly due to the above interplay. The crystal structure of $`R`$TiO3 is a pseudocubic perovskite with an orthorhombic distortion (GdFeO3-type distortion) and exhibits a magnetic phase transition as a function of the magnitude of this distortion Okimoto95 ; Katsufuji97 ; Goral82 ; Greedan85 . The end compounds $`R=`$Gd and Y with large GdFeO3-type distortions showing the ferromagnetic (FM) ground state are relatively well understood Mochizuki00 ; Mochizuki01a . In contrast, the magnetic structure of LaTiO3 with relatively small GdFeO3-type distortion has AFM(G) structure with N$`\stackrel{´}{\mathrm{e}}`$el temperature ($`T_N`$) of $`130`$Goral82 . The origin of this G-type antiferromagnetism has long been puzzling and controversial. The purpose of the present theoretical study is to solve this puzzle and offer an overall understanding of the interplay in these compounds.

In perovskite TM compounds, the JT distortions often play crucial roles in determining low-energy electronic states. However, with early TM ions, the JT coupling is considerably weaker than that in the late-$`3d`$ compounds. Actually, the distortion of the TiO6 octahedra in LaTiO3 has not been detected in contrast to the manganites and cuprates MacLean79 ; Eitel86 . Therefore, in LaTiO3, the crystal field of O ions surrounding the $`\mathrm{Ti}^{3+}`$ ion has a cubic symmetry so that the degeneracy of the $`t_{2g}`$ level survives. Under this circumstance, the AFM(G) ground state is surprising and controversial since in the orbitally degenerate system, we expect that a FM state with antiferro-orbital ordering is stabilized both by transfers and the Coulomb exchange interaction Imada98 . Indeed, a recent weak coupling study shows that a FM state, out of which two states $`(yz+izx)/\sqrt{2}`$ and $`xy`$ are alternating is favored both by the relativistic spin-orbit (LS) interaction and by the spin-orbital superexchange interaction Mochizuki02 .

Moreover, a recent neutron-scattering study shows the spin-wave spectrum well described by an isotropic spin-1/2 Heisenberg model with a nearest-neighbor superexchange constant $`J15.5`$ meV Keimer00 . If the orbital moment is nonzero, the anisotropy appears through the LS interaction. Therefore, the isotropy indicates that the orbital moments are quenched.

Recently, a possible orbital liquid state was proposed by assuming the G-type antiferromagnetism on the basis of resultant small exchange interaction in the orbital sector Khaliullin00 . However, the origin of the AFM(G) state in LaTiO3 is still puzzling when the orbital is disordered. On the other hand, the possibility of the $`D_{3d}`$ distortion of the TiO6 octahedra was also proposed for the origin of the AFM(G) Mochizuki01b . In this distortion, the TiO6 octahedron is contracted along the threefold direction, and the threefold-degenerate $`t_{2g}`$-levels split into a nondegenerate lower $`a_{1g}`$-level and twofold-degenerate higher $`e_g`$-levels. The lift of the $`t_{2g}`$ levels with the occupation of the lowest $`a_{1g}`$-orbital well explains the emergence of the AFM(G) and the isotropic spin-wave spectrum. However, this $`D_{3d}`$ distortion has so far not been detected.

In addition to the JT distortion, the GdFeO3-type lattice distortion is another generic phenomenon in perovskites. It has been assumed mainly to control the bandwidth through the $`M`$-O-$`M`$ angle with $`M`$ being TM ions, while its direct effects on interplay of spins and orbitals have not been considered seriously.

In this letter, by taking a particular example of LaTiO3, we clarify that the generic GdFeO3-type distortion actually generates a new mechanism for control of orbital-spin low-energy structure through lift of the orbital degeneracy by crystal fields of $`R`$ ions. This mechanism competes with that of the JT distortions and LS interactions. By utilizing the experimentally obtained coordination parameters, we construct the Hamiltonian for the crystal field of La cations in LaTiO3. The analyses of the obtained Hamiltonian show that the shifts of La cations due to the GdFeO3-type distortion turn out to generate the crystal field which is similar to the $`D_{3d}`$-crystal-field. As a result, the threefold degeneracy of the cubic-$`t_{2g}`$-levels splits into three nondegenerate levels. The calculations of the energies and the spin-exchange constant well explain the emergence and the properties of the AFM(G) state in LaTiO3. In addition, we also study the effects of the crystal field of rare-earth ions in $`R`$TiO3 with $`R`$ being Pr, Nd and Sm. Again experimentally observed orbital structure as well as the reduction of spin exchange are reproduced. We point out the importance of GdFeO3-type distortion as a generic control mechanism of orbital-spin structure in perovskite compounds.

In the GdFeO3-type distortion, the $`R`$ ions distort mainly along the $`(1,1,0)`$-axis or the $`b`$-axis, and slightly along the $`(1,1,0)`$-axis or the $`a`$-axis. In Fig. 1 (a), we show the distortions along the $`b`$-axis. There are two kinds of $`R`$O-planes (plane 1 and plane 2) stacking alternatingly along the $`c`$-axis. In plane 1, the $`R`$ ions shift in the positive direction while they shift in the negative direction in plane 2. Consequently, the crystal field from the $`R`$ cations are distorted from a cubic symmetry. For example, in the case of sites 1 and 2, the distances between the Ti ion and the $`R`$ ions located in the $`\pm (1,1,1)`$-directions decrease while those along the $`\pm (1,1,1)`$-directions increase (see also Fig. 1 (b)). On the other hand, the distances along $`\pm (1,1,1)`$-directions decrease while those along $`\pm (1,1,1)`$-directions increase for sites 3 and 4. The changes of the other Ti-$`R`$ distances are rather small. Since the nominal valence of $`R`$ ion is 3+, we expect that Ti $`3d`$ orbitals directed along the shorter Ti-$`R`$ bonds are lowered in energy because of the attractive Coulomb interaction. Without any distortions of the TiO6 octahedra, the crystal field of the ligand oxygens has a cubic symmetry. When we introduce the crystal field of $`R`$ cations ($`H_{R1}`$) as a perturbation, the threefold degeneracy of the cubic-$`t_{2g}`$-levels split. Here, for simplicity, we take $`H_{R1}`$ by assuming that there exist the point charges with +3 valence on each $`R`$ cation. The Coulomb interaction between an electron on a Ti $`3d`$ orbital and a $`\mathrm{La}^{3+}`$ ion is given by using the dielectric constant $`\epsilon _{\mathrm{Ti}R}`$ as,

$$v(\text{r})=\frac{Z_Re^2}{\epsilon _{\mathrm{Ti}R}|\text{R}_i\text{r}|},$$
(1)
where $`\text{R}_i`$ expresses the coordinates of the $`i`$-th $`R`$ ion, and $`Z_R`$(=+3) is the nominal valence of $`\mathrm{La}^{+3}`$ ion. We calculate the following matrix elements,

$$m|v(\text{r})|m^{}=𝑑\text{r}\phi _{}^{}{}_{3d,m}{}^{}v(\text{r})\phi _{3d,m^{}}$$
(2)
with

$$\phi _{3d,m}=R_{3d}(\text{r})Y_{2m}(\theta ,\varphi ).$$
(3)
Here, the integer $`m`$(=$`2,\mathrm{},2`$) is the magnetic quantum number. The coordinates of the La ions are calculated by using the positional parameters and the cell constants obtained by the x-ray diffraction study MacLean79 . After transforming the basis from $`m`$ to the $`t_{2g}`$ representations, we obtain the Hamiltonian $`H_{R1}`$ with $`xy`$-, $`yz`$\- and $`zx`$-basis. These representations are defined in the coordinates with $`x`$-, $`y`$\- and $`z`$-axes attached to each TiO6 octahedron.

By diagonalizing the obtained $`H_{R1}`$, we can evaluate the $`3d`$-level energies and their representations. The threefold degeneracy of the $`t_{2g}`$ orbitals is split into three isolated levels as shown in Fig. 1 (c). The energy levels $`\mathrm{\Delta }_1`$ and $`\mathrm{\Delta }_2`$ are 0.7685/$`\epsilon _{\mathrm{TiLa}}`$ eV and 1.5849/$`\epsilon _{\mathrm{TiLa}}`$ eV, respectively. The representations of the lowest levels at each site can be specified by the linear combinations of $`xy`$, $`yz`$ and $`zx`$ orbitals as $`axybyzczx`$, $`axycyzbzx`$, $`axy+byz+czx`$ and $`axy+cyz+bzx`$, respectively, where $`a^2`$+$`b^2`$+$`c^2`$=1. Here, we note that there exists a mirror plane vertical to the $`c`$-axis, and the orbital structure has the same symmetry as the orthorhombic GdFeO3-type distortion. The coefficients take the values, $`a`$=0.6046, $`b`$=0.3900 and $`c`$=0.6945. This orbital structure is similar to that in the $`D_{3d}`$-crystal-fields with $`[1,1,1]`$-, $`[1,1,1]`$-, - and -trigonal axes at sites 1, 2, 3 and 4, respectively. The representations of the lowest levels in these $`D_{3d}`$-crystal-fields are $`\frac{1}{\sqrt{3}}(xyyzzx)`$, $`\frac{1}{\sqrt{3}}(xyyzzx)`$, $`\frac{1}{\sqrt{3}}(xy+yz+zx)`$ and $`\frac{1}{\sqrt{3}}(xy+yz+zx)`$, respectively. In the previous study Mochizuki01b , this configuration was referred to as config. 4, and it was shown that the $`D_{3d}`$-crystal-field with this trigonal-axes configuration strongly stabilizes the AFM(G) spin structure.

We next discuss the stability of the magnetic state in the crystal field of $`H_{R1}`$. For this purpose, we employ the effective spin and pseudospin Hamiltonian Mochizuki00 : $`H_{\mathrm{eff}.}=H_{\mathrm{cry}.}+H_{s\tau }`$. The first term $`H_{\mathrm{cry}.}`$ denotes the crystal field on the Ti $`t_{2g}`$ orbitals. The second term $`H_{s\tau }`$ is the spin and pseudospin term, in which the threefold $`t_{2g}`$ orbital degrees of freedom are represented by the pseudo-spin-1 operator $`\tau `$. This effective Hamiltonian is derived from the multiband $`d`$-$`p`$ model in the insulating limit by following an approach similar to the Kugel-Khomskii formulation Kugel72 ; Kugel73 . In this $`d`$-$`p`$ model, the full degeneracies of Ti $`3d`$ and O $`2p`$ orbitals as well as the on-site Coulomb and exchange interactions are taken into account Mochizuki01a . The on-site Coulomb interactions are expressed using Kanamori parameters $`u`$, $`u^{}`$, $`j`$ and $`j^{}`$ which satisfy the following relations Brandow77 ; Kanamori63 : $`u=U+\frac{20}{9}j`$, $`u^{}=u2j`$ and $`j=j^{}`$. Here, $`U`$ gives the magnitude of the multiplet-averaged $`d`$-$`d`$ Coulomb interaction. The charge-transfer energy $`\mathrm{\Delta }`$, which describes the energy difference between occupied O $`2p`$ and unoccupied Ti $`3d`$ levels, is defined using $`U`$ and the energies of the bare Ti $`3d`$ and O $`2p`$ orbitals $`\epsilon _d^0`$ and $`\epsilon _p`$ as $`\mathrm{\Delta }=\epsilon _d^0+U\epsilon _p`$, since the characteristic unoccupied $`3d`$ level energy on the singly occupied Ti site is $`\epsilon _d^0+U`$. The values of the parameters are estimated by the cluster-model analyses of valence-band and transition-metal $`2p`$ core-level photoemission spectra and the analyses of the first-principles band calculations Saitoh95 ; Mahadevan96 . We take the values of these parameters as $`\mathrm{\Delta }=5.5`$ eV, $`U=4.0`$ eV, $`V_{pd\sigma }=2.4`$ eV, $`V_{pd\pi }=1.3`$ eV, $`V_{pp\sigma }=0.52`$ eV, $`V_{pp\pi }=0.11`$ eV and $`j=0.46`$ eV. The effects of the $`\mathrm{GdFeO}_3`$-type distortion are considered through the transfer integrals which are defined using Slater-Koster parameters Harrison89 . Substituting the $`H_{\mathrm{cry}.}`$ term with $`H_{R1}`$, we calculate the energies for several magnetic structures by applying the Hartree-Fock approximation. In Fig. 2, we plot the calculated energies as functions of the magnitude of $`\mathrm{\Delta }_1`$ (=$`0.7685/\epsilon _{\mathrm{Ti}R}`$). We tune the magnitude of $`\mathrm{\Delta }_1`$ by varying $`\epsilon _{\mathrm{Ti}R}`$. In the region of $`\mathrm{\Delta }_1>`$0.03 eV, the AFM(G) state is strongly stabilized relative to the other structures.

In this region, $`\mathrm{\Delta }_1`$ is much larger than $`k_\mathrm{B}T_N`$ so that the orbital occupation is restricted to the lowest level irrespective of the spin structure. We can estimate the magnitudes of the spin-exchange interactions for each Ti-Ti bond in the subspace of singly-occupied lowest levels. The spin-exchange constant $`J`$ can be represented as $`J=(E_{}E_{})/2S^2`$ with $`E_{}`$ and $`E_{}`$ being the energy gains of the Ti-Ti bond for $``$\- and $``$-pairs, respectively. For LaTiO3, the values of $`J`$ along the $`x`$-, $`y`$\- and $`z`$-axes take as $`J_x`$=18.45 meV, $`J_y`$=18.45 meV and $`J_z`$=19.71 meV, respectively. They are in agreement with the value obtained by the neutron scattering experiment of $``$15.5 meV, and are consistent with the spin-wave spectrum well described by the isotropic Heisenberg model.

We further note that the crystal field of the La cations has two origins. One is the Coulomb potential from charged La ions as we have studied above, and the other is the hybridization between the Ti $`3d`$ orbitals and unoccupied orbitals on the La cations. We next estimate the effect of the crystal field due to the latter origin for LaTiO3. We construct the Hamiltonian for hybridization between Ti $`3d`$ and La $`5d`$ orbitals ($`H_{R2}`$) by using the second-order perturbational expansion in terms of the transfers between Ti $`3d`$ and La $`5d`$ orbitals ($`t^{dd}`$). The expression of the matrix element of $`H_{R2}`$ is

$$m|H_{R2}|m^{}=\underset{i,\gamma }{}\frac{t_{m;i\gamma }^{dd}t_{m^{};i\gamma }^{dd}}{\mathrm{\Delta }_{5d}}$$
(4)
Here, the indices $`m`$ and $`m^{}`$ run over the cubic-$`t_{2g}`$-representations, $`xy`$, $`yz`$ and $`zx`$. The symbols $`i`$ and $`\gamma `$ are indices for the eight nearest-neighbor La ions and the fivefold La $`5d`$ orbitals, respectively. The symbol $`\mathrm{\Delta }_{5d}`$ denotes the characteristic energy-difference between Ti $`t_{2g}`$ and La $`5d`$ orbitals. The transfers $`t^{dd}`$ are given in terms of Slater-Koster parameters $`V_{dd\sigma }`$, $`V_{dd\pi }`$ and $`V_{dd\delta }`$. It is assumed that these parameters are proportional to $`d^5`$ with $`d`$ being the Ti-La bond length. On the basis of the analyses of LDA band structure, we fix these parameters as $`V_{dd\sigma }=1.04`$ eV, $`V_{dd\pi }=0.56`$ eV and $`V_{dd\delta }=0`$ eV for Ti-La bond length of 3.5 $`\AA `$, and $`\mathrm{\Delta }_{5d}=3.6`$ eV Hamada02 . By diagonalizing thus obtained $`H_{R2}`$, we have evaluated the energy-levels and their representations (see Table 1). In the obtained energy-level structure, the threefold $`t_{2g}`$-levels split into three nondegenerate levels, which is similar to that of $`H_{R1}`$. Since the representation of the lowest level of $`H_{R2}`$ is also similar to that of $`H_{R1}`$, the level splitting of $`H_{R1}`$+$`H_{R2}`$ is well expressed by the sum of these two contributions. Considering the fact that AFM(G) state is stabilized in the region of $`\mathrm{\Delta }_1>`$0.03 eV, and $`\mathrm{\Delta }_1`$ for $`H_{R2}`$ is $``$0.085 eV, the crystal field due to the hybridization between Ti $`3d`$ and La $`5d`$ orbitals ($`H_{R2}`$) alone turns out to stabilize the AFM(G) spin structure strongly. In addition, the value of $`\mathrm{\Delta }_1`$ is sufficiently large as compared with the coupling constant of the LS interaction in $`\mathrm{Ti}^{3+}`$ ($`\zeta _d`$=0.018 eV) Sugano70 . Consequently, the crystal field of La cations dominates over the LS interaction, resulting in the quenched orbital moment. The reduction of the ordered magnetic moment is attributed to the itinerant fluctuation instead of the LS interaction near the metal-insulator phase boundary as discussed in the literature Mochizuki01b .

We have also studied the effects of the crystal field of $`R`$ ions in $`R`$TiO3 with $`R`$ being Pr, Nd and Sm. The analyses of the crystal field Hamiltonian again reproduces the AFM(G) ground state in each compound. Moreover, the gradual decrease of the spin-exchange constant $`J`$ as $`R`$ goes from La, Pr, Nd to Sm is reproduced (for example $`J`$ shows 20% reduction at Nd from La), which is consistent with the gradual decrease of $`T_N`$ of these compounds. The orbital states show that the occupation of the $`yz`$ orbital decreases at sites 1 and 3 as the GdFeO3-type distortion increases while at sites 2 and 4, the $`zx`$-occupation decreases. As a result, the orbital structure in which sites 1, 2, 3 and 4 are occupied by $`\frac{1}{\sqrt{2}}(xyzx)`$, $`\frac{1}{\sqrt{2}}(xyyz)`$, $`\frac{1}{\sqrt{2}}(xy+zx)`$ and $`\frac{1}{\sqrt{2}}(xy+yz)`$, respectively is progressively stabilized. For example, for Sm, the coefficients take $`a=0.63,b=0.73`$ and $`c=0.24`$ even without the JT distortion. It has the similar symmetry as that realized in YTiO3 with a large JT distortion, which is consistent with recent RXS study Kubota00 . It is interesting to note that, in our results, the character of the orbital symmetry in YTiO3 is retained but quantitatively and continuously decreases toward the type of LaTiO3 with the decreasing GdFeO3-type distortion. When the crystal field from O ion due to the JT distortion is superimposed, our calculation shows that the dominance is taken over by the JT mechanism at $`R=`$Sm. Through severe competition at $`R=`$Sm, the Jahn-Teller mechanism comes to control the orbital-spin structure at $`R=`$Gd and Y.

In summary, in order to elucidate the origin of the AFM(G) state in RTiO3 with $`R`$=Ti, we have examined the crystal field of La cations by considering the experimentally observed distortion of the La ions. The crystal field Hamiltonian is constructed by using the experimental position parameters. Based on this Hamiltonian, we have shown that the distortion of the La ions caused by the GdFeO3-type distortion generate the crystal field with lower symmetry, which is similar to the $`D_{3d}`$ crystal field. Then the threefold degenerate cubic-$`t_{2g}`$-levels split into three isolated levels. The energies and the spin-exchange constant calculated by the effective Hamiltonian show that the lowest-level occupations in this crystal field stabilize the AFM(G) state, and account for the spin-wave spectrum for LaTiO3 with (1) $`J15.5`$ meV, (2) isotropic spin-coupling, and (3) quenched orbital moment. The orbital-spin structre for $`R=`$ Pr, Nd and Sm is also accounted for by the same mechanism. GdFeO3-type distortion has a universal relevance in determining the orbital-spin structure of perovskite compounds in competition with the JT mechanism.

We thank N. Hamada for providing us with data on LDA calculations of LaTiO3. This work is supported by “Research for the Future Program” (JSPS-RFTF97P01103) from the Japan Society for the Promotion of Science.


text:
# Quantum Friction of Micromechanical Resonators at Low Temperatures

## Abstract

Dissipation of micro- and nano-scale mechanical structures is dominated by quantum-mechanical tunneling of two-level defects intrinsically present in the system. We find that at high frequencies—usually, for smaller, micron-scale structures—a novel mechanism of phonon pumping of two-level defects gives rise to weakly temperature-dependent internal friction, $`Q^1`$, concomitant to the effects observed in recent experiments. Due to their size, comparable to or shorter than the emitted phonon wavelength, these structures suffer from superradiance-enhanced dissipation by the collective relaxation of a large number of two-level defects contained within the wavelength.

Physical properties of physically- and chemically-engineered micromechanical systems are of immense fundamental and technical interest physics-today . Some of the recent spectacular examples of micromechanical structures include the measurement of vortex motion in high-$`T_c`$ superconductors bishop-nature , biomolecular recognition biomechanics , actuation of sensors via Casimir force casimir , and shuttling of electron charge in a quantum dot erbe . Important to all these experiments is the oscillation of a particular or a set of micron-sized resonators at a resonance frequency determined by the geometry and material properties. Changes in the ”resonant” oscillation frequency or the oscillation amplitude mostly determine the magnitude of the force of interest, to which the micromechanical structure is coupled. Detrimental to the detection of force is the damping of the resonant structure, quantified by quality factor Q or dissipation $`Q^1`$.

The essential problem inherent to the types of force measurement mentioned above is the low quality factor $`Q`$, observed in small resonators. In many experiments, intrinsic two-level defectsphillips2 ; esquinazi  are found to be the dominant cause of internal friction $`Q^1`$ in crystalline resonators kleiman ; mihailovich ; mohanty . The observed linear temperature dependence of $`Q^1T`$ kleiman  could be explained assuming reasonable density of defects within a linear response theory of two-level systems (TLS)phillips ; keyes . Despite the success of the TLS mechanism, dissipation at low temperatures continues to hold many challenges, notably the observation of a weak temperature dependence mohanty  and the non-monotonic dependence of $`Q^1(T)`$ in silicon resonators greywall . Most recent experiments merely add to the list of problems yet to be understood.

Previous theoretical works on the acoustic response of TLS use the linear response approximation or adiabatic approximation for nonlinear responsegalperin ; stockburger . The question we would like to explore is whether the anomaly can be explained in terms of TLS if both assumptions are abandoned. For dissipation in micromechanical resonators, such issues become terribly important, as a new parameter space emerges with decreasing size. For example, emitted phonon wavelength becomes much longer ($`1\mu m`$) compared to the system size at low temperatures, bringing novel correlation effectstobias , extremely relavant to mesoscopic structures.

In this work, we evaluate internal friction $`Q^1`$ when the two-level defects operate non-linearly and non-adiabatically. We show that the nonlinear response of $`Q^1`$ results in a large contribution at low temperatures at high driving frequencies due to the process of phonon pumping. We propose and demonstrate a mechanism of how $`Q^1`$ can be significantly enhanced by the phonon pumping process through cooperative emission of phonons. Cooperative emission becomes possible because of the long wavelength of the emitted phonons, which allows the correlated decay of two-level systems contained within the wavelength. Our theory provides a mechanism for enhanced dissipation in micromechanical resonators within the context of two-level systems.

The Hamiltonian of a TLS is fully characterized by the asymmetry energy $`\mathrm{\Delta }`$ and the tunneling matrix element $`\mathrm{\Delta }_0`$. The asymmetry energy of a TLS is the energy splitting due to the static strain $`\pm \frac{1}{2}\mathrm{\Delta }_s`$ and the applied time-dependent strain field $`ϵ_0\mathrm{cos}\omega t`$: $`\mathrm{\Delta }(t)=\mathrm{\Delta }_s+2\gamma ϵ_0\mathrm{cos}\omega t`$, where $`\gamma `$ is the constant of coupling between the acoustic wave and the asymmetry energy. Friction due to thermal phonons is described by the Hamiltonian for the single TLS coupled to phonon fieldsesquinazi ;

$`H`$ $`=`$ $`{\displaystyle \frac{\mathrm{\Delta }_s+2\gamma ϵ_0\mathrm{cos}\omega t}{2}}\sigma _z+{\displaystyle \frac{\mathrm{\Delta }_0}{2}}\sigma _x+{\displaystyle \underset{𝐪,\alpha }{}}\mathrm{}\omega _\alpha (𝐪)a_{𝐪,\alpha }^{}a_{𝐪,\alpha }`$ (1)
$`+`$ $`{\displaystyle \underset{𝐪,\alpha }{}}\gamma _\alpha \sqrt{{\displaystyle \frac{q\mathrm{}}{2\rho 𝒱v_\alpha }}}\sigma _z(a_{𝐪,\alpha }+a_{𝐪,\alpha }^{}),`$
where $`𝒱`$ and $`\rho `$ are the volume and the mass density of the resonator, $`v_\alpha `$ is the sound velocity for polarization $`\alpha `$, $`a_{𝐪,\alpha }(a_{𝐪,\alpha }^{})`$ is the phonon annihilation(creation) operator. $`\gamma _\alpha `$ is the coupling constant which relates the change in the asymmetry energy to the local elastic strain.

In crystalline materials with many TLSs, it is known that the static asymmetry energy $`\mathrm{\Delta }_s`$ has a wide distribution due to the randomness of local strain, while tunneling splitting energy $`\mathrm{\Delta }_0`$ has a well-defined valuephillips . For simplicity, we consider a rectangular distributionkeyes  of $`\mathrm{\Delta }_s`$ with $`n`$ number of TLS per unit volume in $`0<\mathrm{\Delta }_s<\mathrm{\Delta }_s^{max}`$. The underlying assumption, $`\mathrm{}\omega \gamma ϵ_0\mathrm{\Delta }_s^{max}`$, holds in most experiments.

The internal friction $`Q^1`$ is related to the energy loss per unit volume $`\delta E`$ in a cycle of the acoustic wave ; $`Q^1=\frac{\delta E}{2\pi E_0}`$, where $`E_0=2\rho ϵ_0^2v^2`$ is the acoustic wave energy stored per unit volumeesquinazi . The time-averaged phonon emission power $`\overline{P}(\mathrm{\Delta }_s,T)`$ of a TLS is related to $`Q^1`$: $`Q^1(T)=\frac{n}{2\rho v^2}\frac{1}{ϵ_0^2\omega }_0^{\mathrm{\Delta }_s^{max}}\overline{P}(\mathrm{\Delta }_s,T)𝑑\mathrm{\Delta }_s.`$ Furthermore, we divide the two-level systems into two kinds based on their asymmetry energy $`\mathrm{\Delta }_s`$: (i) $`\mathrm{\Delta }_s<2\gamma ϵ_0`$, and (ii) $`\mathrm{\Delta }_s>2\gamma ϵ_0`$; which contribute to the total dissipation according to $`Q^1(T)=Q_1^1+Q_2^1`$:

$`Q_1^1(T)`$ $`=`$ $`{\displaystyle \frac{n}{2\rho v^2}}{\displaystyle \frac{1}{ϵ_0^2\omega }}{\displaystyle _0^{2\gamma ϵ_0}}\overline{P}(\mathrm{\Delta }_s,T)𝑑\mathrm{\Delta }_s`$ (2)
$`Q_2^1(T)`$ $`=`$ $`{\displaystyle \frac{n}{2\rho v^2}}{\displaystyle \frac{1}{ϵ_0^2\omega }}{\displaystyle _{2\gamma ϵ_0}^{\mathrm{\Delta }_s^{max}}}\overline{P}(\mathrm{\Delta }_s,T)𝑑\mathrm{\Delta }_s.`$ (3)
In linear response theory where $`ϵ_0`$ is infinitesimally small, all the TLS belong to category (ii), and $`Q_1^1=0`$. However, even a small experimental value of $`ϵ_0=10^6`$ will give rise to nonlinear behaviorkleiman , which implies that TLS with $`\mathrm{\Delta }_s<2\gamma ϵ_0`$ may also play an important rolekeyes .

Usually a time-dependent unitary transformation $`U`$ is used for solving time-dependent Hamiltonian in the nonlinear regime, so that the TLS has time-dependent energy levels given as $`\pm \frac{1}{2}E(t)`$,($`E(t)=\sqrt{\mathrm{\Delta }(t)^2+\mathrm{\Delta }_0^2}`$). In the standard adiabatic limitgalperin ; stockburger  used to explain the low-frequency experiments, the acoustic field frequency is assumed to be very low so that the additional term due to the unitary transformation $`i\mathrm{}U^{}\frac{U}{t}=\sigma _y\frac{\mathrm{\Delta }_0\gamma ϵ_0}{E(t)^2}\mathrm{}\omega \mathrm{sin}\omega t`$ can be safely neglected. In contrast, here we consider the high frequency regime where the matrix element of this additional term can not be neglected in comparison to the diagonal term $`\frac{1}{2}E(t)\sigma _z`$ even at the level-crossing point $`E(t)=\mathrm{\Delta }_0`$:

$`{\displaystyle \frac{\gamma ϵ_0\mathrm{}\omega }{\mathrm{\Delta }_0}}\mathrm{\Delta }_0.`$ (4)
Under this condition, as the tunneling motion between the two sites is not fast compared to the rapid time evolution of the acoustic wave, it is not useful to take the TLS bonding states of the two sites as the basis states. Instead, it is more natural to consider the localized basis states in each local potential minimum and consider the tunneling term $`\frac{1}{2}\mathrm{\Delta }_0\sigma _x`$ as a perturbation.

We treat the coupling to the acoustic wave adiabatically and treat the tunneling term and the coupling to the thermal phonon pertubatively. The approximation is guaranteed by the fact TLS-phonon interaction can be treated pertubatively whenever the two-level approximation is validleggett . Let $`|l>`$ and $`|r>`$ be the left and the right localized states respectively. The leading term for the transition from one state to the other is the second order process involving the tunnelling and emission (absorption) of a phonon; at low temperatures single phonon process dominates. The thermal averaged relaxation rate is written as

$`{\displaystyle \frac{1}{\tau (\mathrm{\Delta })}}=A\mathrm{\Delta }_0^2\mathrm{\Delta }\mathrm{coth}\left({\displaystyle \frac{\mathrm{\Delta }}{2k_BT}}\right),`$ (5)
where $`A=_\alpha \frac{\gamma _\alpha ^2}{2\pi \mathrm{}^4v_\alpha ^5\rho }`$. Here we assume the Debye density of states of phonon with a linear dispersion: $`\omega _\alpha =v_\alpha q`$.

Time evolution of the occupation number $`n_r(=1n_l)`$ follows the rate equationgalperin  for the time-dependent asymmetry energy $`\mathrm{\Delta }(t)=2\gamma ϵ_0\mathrm{cos}\omega t+\mathrm{\Delta }_s`$:

$`{\displaystyle \frac{dn_r}{dt}}={\displaystyle \frac{n_rn_r^{(0)}}{\tau (\mathrm{\Delta }(t))}};n_r^{(0)}(t)=1/(e^{\beta \mathrm{\Delta }(t)}+1),`$ (6)
where $`\beta =1/k_BT`$. The typical process is depicted in Fig. 1. In the regime $`\mathrm{\Delta }_s<2\gamma ϵ_0`$, the two energy levels cross, and at this point population inversion arises. Note that the population inversion process ( $`ABC`$ ) is followed by the spontaneous emission of phonon ($`CD`$). The high-frequency assumption of Eq.(4) is crucial for the pumping process near the level-crossing point. In the conventional adiabatic limit ($`\gamma ϵ_0\mathrm{}\omega /\mathrm{\Delta }_0\mathrm{\Delta }_0`$) with TLS energies of $`\pm \frac{1}{2}E(t)`$, level crossing is avoided and the TLS in the low (high) energy state remains mostly in the low(high) energy state.

The time-averaged phonon emission powergalperin  can be obtained by solving (Eq.6) for $`n_r(t)`$;

$`\overline{P}(\mathrm{\Delta }_s,T)={\displaystyle \frac{\omega }{2\pi }}{\displaystyle _0^{\frac{2\pi }{\omega }}}𝑑t\mathrm{\Delta }(t){\displaystyle \frac{dn_r(t)}{dt}}.`$ (7)
For the general case of asymmetric TLS, numerical integration of Eq.(6) gives $`\overline{P}`$ as a function of the static asymmetry energy $`\mathrm{\Delta }_s`$ and temperature $`T`$, and Eq.(2) subsequently gives $`Q_1^1`$. For the particular case of symmetric TLS ($`\mathrm{\Delta }_s=0`$), Eq.(7) can be rewritten using an analytic solution of $`n_r(t)`$ at $`T=0`$;

$`\overline{P}={\displaystyle \frac{2\gamma ^2ϵ_0^2A\mathrm{\Delta }_0^2}{\pi \omega }}{\displaystyle _{\frac{\pi }{2\omega }}^{\frac{\pi }{2\omega }}}\mathrm{cos}^2\omega t{\displaystyle \frac{\mathrm{exp}(\frac{\mathrm{sin}\omega t}{\omega \tau _ϵ})}{\mathrm{cosh}(1/\omega \tau _ϵ)}}dt`$ (8)
where $`\tau _ϵ`$ is a typical relaxation time scale of symmetric TLS at zero temperature when $`\omega \tau _ϵ>1`$;

$`{\displaystyle \frac{1}{\tau _ϵ}}=2A\mathrm{\Delta }_0^2\gamma ϵ_0.`$ (9)
When $`\mathrm{\Delta }_s>2\gamma ϵ_0`$, the TLS always stays in the lower energy state at zero temperature, hence the TLS does not emit a phonon in its steady state, $`\overline{P}(\mathrm{\Delta }_s>2\gamma ϵ_0,T=0)=0`$. Since $`\overline{P}(\mathrm{\Delta }_s,T=0)`$ is a smoothly-decaying function of $`\mathrm{\Delta }_s`$, an analytic formula for $`Q_1^1(T=0)`$ can be obtained using the approximation $`_0^{2\gamma ϵ_0}\overline{P}(\mathrm{\Delta }_s,T=0)𝑑\mathrm{\Delta }_s\gamma ϵ_0(\overline{P}(0,0)+\overline{P}(\gamma ϵ_0,0))=\gamma ϵ_0\overline{P}(0,0)`$. From Eq.(8), the zero temperature internal friction $`Q_1^1`$ is found to be

$`Q_1^1(T=0){\displaystyle \frac{n\gamma ^2}{\rho v^2}}\mathrm{sech}({\displaystyle \frac{1}{\omega \tau _ϵ}})I_1({\displaystyle \frac{1}{\omega \tau _ϵ}}),`$ (10)
where $`I_1(x)`$ is the first kind modified Bessel function of order 1.

Now let us turn to $`Q_2^1`$. For weak strain $`2\gamma ϵ_0<\mathrm{\Delta }_s`$, where the energy levels do not cross, phonon pumping process does not take place. This is the regime where the usual linear response theory is a good approximation for describing internal friction. In the linear response theoryphillips ; phillips2 , $`Q_2^1(T)`$ in Eq.(3) for $`k_BT\mathrm{}\omega >\mathrm{}/\tau (\mathrm{\Delta }_0)`$ can be written asphillips2

$`Q_2^1(T)={\displaystyle \frac{n\gamma ^2}{\rho v^2k_BT}}{\displaystyle \frac{1}{\omega }}{\displaystyle _{2\gamma ϵ_0}^{\mathrm{\Delta }_s^{max}}}{\displaystyle \frac{\mathrm{\Delta }^2}{E^2}}\mathrm{sech}^2({\displaystyle \frac{E}{2k_BT}})\tau ^1(E)𝑑\mathrm{\Delta },`$ (11)
where $`E=\sqrt{\mathrm{\Delta }^2+\mathrm{\Delta }_0^2}`$. For $`\mathrm{\Delta }_0\gamma ϵ_0\mathrm{\Delta }_s^{max}`$, an expression for $`Q_2^1`$ is easily found:

$`Q_2^1(T)={\displaystyle \frac{n\gamma ^2}{\rho v^2}}{\displaystyle \frac{2}{\omega \tau _ϵ}}f\left({\displaystyle \frac{k_BT}{2\gamma ϵ_0}}\right),`$ (12)
where $`f(x)`$ is an almost linear function, defined by $`f(x)=x_{1/x}^{\mathrm{}}𝑑t\frac{t}{\mathrm{sinh}t}`$.

Fig. 2 shows the temperature dependence of $`Q^1=Q_1^1+Q_2^1`$ for $`\omega \tau _ϵ=1`$, calculated from Eqs.(2,3,6,7 and 12). $`Q^1`$ shows a weak temperature dependence with decreasing temperature, as $`Q_1^1`$ becomes more important than $`Q_2^1`$ at low temperatures. The low-temperature saturation value of $`Q^1`$ for $`\omega \tau _ϵ1`$ is well approximated by $`0.3(1/\omega \tau _ϵ)(n\gamma ^2/\rho v^2)`$. Now, let us estimate $`\tau _ϵ`$ from experimental datakleiman . Since $`n\gamma ^2/\rho v^2`$ is roughly the high-temperature saturationphillips2  value of $`Q^1`$, for the single-crystalline silicon data in Ref.kleiman , we estimate $`n\gamma ^2/\rho v^210^610^5`$ from the experiments at $`\omega 10^310^4`$Hz. Since the low temperature saturation value of $`Q^1`$ was found to be $`10^710^6`$ for these frequencies, we estimate $`\omega \tau _ϵ1`$, which means $`\tau _ϵ10^310^4`$sec. However, these values of $`\tau _ϵ`$ are anomalously small compared to the direct estimate using Eq.(9)with reasonable values of parametersphillips ; phillips2 ; esquinazi . By using $`\gamma 1eV,ϵ_010^6,A=10^8s^1k_B^3`$ into Eq.(9), we get $`\tau _ϵ1`$ sec. In other words, the low-temperature dissipation in experimentskleiman  is anomalously larger than our direct theoretical estimation.

Here we propose and discuss the origin of the anomalously small relaxation time $`\tau _ϵ`$. We believe that the cooperative emission dicke  of phonons provides a natural mechanism for the short relaxation time. In Dicke superradiance dicke , $`N`$ number of two-level atoms within a distance shorter than the emitted photon wavelength emit photons cooperatively, therefore the lifetime of the atom in the excited state is effectively reduced by a factor of $`N`$. In the usual treatment of phonon emission of TLS, as we have done so far, the emission of phonon is calculated by assuming that the TLSs are totally independent. However, this assumption is not valid when a number of TLS are contained within a distance shorter than the wavelength of the emitted phonon. This phonon wavelength, $`\lambda _{ph}\frac{\mathrm{}v_s}{\gamma ϵ_0}`$ ($`v_s`$ is the sound velocity), can be considerably larger ($`\stackrel{>}{}\mu m`$), leading to the cooperative emission from a large number of two-level systems.

Now let us consider $`N`$ two-level systems within a volume $`\lambda _{ph}^3`$. In the context of phonon emission, pumping of the two-level system is done by the acoustic wave applied to the resonator. The many-TLS Hamiltonian in Eq.(1) can be generalized to $`H=H_0+H_{tun}+H_{TLSph}`$ where $`H_0=H_{TLS}+H_{ph}=\frac{1}{2}\mathrm{\Delta }(t)_{i=1}^N\sigma _{i,z}+_{𝐪,\alpha }\mathrm{}\omega _\alpha (𝐪)a_{𝐪,\alpha }^{}a_{𝐪,\alpha }`$, $`H_{tun}=\frac{\mathrm{\Delta }_0}{2}_{i=1}^N\sigma _{i,x}`$, and

$`H_{TLSph}={\displaystyle \underset{i=1}{\overset{N}{}}}{\displaystyle \underset{𝐪,\alpha }{}}\gamma _\alpha \sqrt{{\displaystyle \frac{q\mathrm{}}{2\rho 𝒱v_\alpha }}}\sigma _{i,z}(a_{𝐪,\alpha }+a_{𝐪,\alpha }^{}).`$ (13)
The many-TLS state $`|l,l,l,\mathrm{}l>`$, where all the TLS are in the $`l`$ state, is the maximally excited state or the ground state. We consider the set of many-TLS states generated from $`H_{TLSph}+H_{tun}`$, which are

$`|M>=\sqrt{{\displaystyle \frac{(N/2M)!}{N!(N/2+M)!}}}\left({\displaystyle \underset{i=1}{\overset{N}{}}}\sigma _i^+\right)^{N/2+M}|l,l,l,\mathrm{}l>,`$ (14)
where $`M=N/2,N/2+1,N/2+2,\mathrm{},N/2`$. These states satisfy $`H_{TLS}(t)|M>=M\mathrm{\Delta }(t)|M>`$. As in the case of a single TLS, a perturbation analysis finds the transition rate $`w_{M\pm 1,M}`$ from $`|M>`$ to $`|M\pm 1>`$: to be

$`w_{M\pm 1,M}(t)=w(\mathrm{\Delta }(t))\left({\displaystyle \frac{N}{2}}M\right)\left({\displaystyle \frac{N}{2}}\pm M+1\right),`$ (15)
where

$`w(\mathrm{\Delta })=A\mathrm{\Delta }_0^2{\displaystyle \frac{\mathrm{\Delta }}{1\mathrm{exp}(\mathrm{\Delta }/k_BT)}}`$ (16)
Here, we have used the relation $`<M\pm 1\left|_{i=1}^N\sigma _i^\pm \right|M>=\sqrt{(N/2M)(N/2\pm M+1)}`$. Now the following rate equation for the many-TLS remains to be solved numerically:

$`{\displaystyle \frac{dn_M}{dt}}`$ $`=`$ $`w_{M,M+1}(t)n_{M+1}w_{M1,M}(t)n_M`$ (17)
$`+`$ $`w_{M,M1}(t)n_{M1}w_{M+1,M}(t)n_M,`$
The time-averaged power $`\overline{P}_N`$ emitted by $`N`$ number of TLS can be obtained as:

$`\overline{P}_N={\displaystyle \frac{\omega }{2\pi }}{\displaystyle _0^{2\pi /\omega }}𝑑t{\displaystyle \underset{M=N/2}{\overset{N/2}{}}}M\mathrm{\Delta }(t){\displaystyle \frac{dn_M(t)}{dt}}.`$ (18)
Note that for phonons independently emitted by the TLS, $`\overline{P}_N`$ is simply proportional to the number $`N`$; $`\overline{P}_N=N\overline{P}`$. However, in cooperative emission, the lifetime of the excited state of a single TLS is $`N`$ times shorter, hence the phonon emission power of a single TLS should be $`N`$ times larger when $`\omega \tau _ϵ>1`$comment . This means that $`\overline{P}_N`$ should be proportional to $`N^2`$ for $`\omega \tau _ϵ>1`$. Our numerical results indeed show that the $`\overline{P}_N`$ has a quadratic dependence of $`N`$ (see Fig. 3.)

When $`N`$ number of TLS are within $`\lambda _{ph}`$, one obtains $`Q_1^1`$ by replacing $`\overline{P}`$ with its effective value $`\overline{P}^{}=\overline{P}_N/N`$. The enhanced phonon emission power due to superradiance $`\overline{P}^{}N\overline{P}`$ then provides a natural explanation of the anomalously-large internal friction at low temperatures. Including the phonon superradiance effect, Eq.(10) for $`\omega \tau _ϵ>1`$ can be rewritten as

$`Q^1(T=0)=Q_1^1(T=0){\displaystyle \frac{1}{\omega \tau _ϵ^{}}}{\displaystyle \frac{n\gamma ^2}{\rho v^2}},`$ (19)
where $`\tau _ϵ^{}\tau _ϵ/N`$ is the renormalized relaxation time and $`N`$ is the number of cooperating TLSs. Thus, the enhancement of $`Q^1`$ at low temperature by a factor of $`10^310^4`$ compared to our initial estimate in the independent TLS model (Eq.(10)) indicates that a large number of $`10^310^4`$ TLS emit phonons cooperatively. By taking $`\lambda _{ph}10\mu `$m from $`\lambda _{ph}=\frac{\mathrm{}v_s}{\gamma ϵ_0}`$, the total number of TLSs in the volume $`\lambda _{ph}^3`$ is $`10^5`$ according to Ref.phillips  or $`10^3`$ according to Ref.keyes , which is reasonably large enough number for the cooperative emission by $`10^3`$ TLSs.

In conclusion, we formulate a theory of internal friction of micro- and nano-mechanical resonators, which invokes intrinsic two-level defects in the nonlinear regime at high frequencies. As temperature decreases, the mechanical friction crosses over from the linear regime to the nonlinear regime, resulting in the saturation behavior as $`T`$ goes to zero. Because of the phonon superradiance, the low-temperature saturation value of $`Q^1`$ is strongly enhanced by a factor given by the number of two-level systems contained within the emitted phonon wavelength.

###### Acknowledgements.

This work was supported by Brain Korea 21 project. KHA is thankful to the Boston University Physics Department for the kind hospitality during his visit, where a part of this work was performed. PM thanks the Dean’s Office of Boston University for the support of this work.