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# Neutrino Masses, Baryogenesis and Bilinear R-parity Violation

We consider the impact of cosmological $`BL`$ constraints on supersymmetric standard models with bilinear breaking of R-parity. In order to avoid erasing any primordial baryon or lepton asymmetry above the electroweak scale, $`BL`$ violation for at least one generation should be sufficiently small. Working in the context of models with non–universal soft supersymmetry breaking masses, we show how the above cosmological constraint can be satisfied while simultaneously providing a neutrino mass matrix required by current data.

(July 2003)

preprint:  KIAS–P03051, UCCHEP/23-03, hep-ph/0307385

In recent years the increasingly strong evidence for neutrino oscillations from various experiments Fukuda:1998mi  has led to the active study of R-parity violating extensions of the minimal supersymmetric standard model (MSSM) Hall:1983id . Such models maintain the particle spectrum of the MSSM but contain renormalizable lepton flavour violating couplings. The observed neutrino oscillations and mass differences Gonzalez-Garcia:2002dz  can be accommodated with such couplings hemp ; TRpV , and so these models provide a conceivable alternative to seesaw mechanisms seesaw  of neutrino mass generation. In contrast to the R-parity conserving MSSM, the lightest supersymmetric particle is unstable and decays in the detector with branching ratios which are correlated with the neutrino mixing Mukhopadhyaya:1998xj . This provides a robust, experimentally accessible test of the model at the Large Hadron Collider and/or a $`e^+e^{}`$ Linear Collider Diaz:2002ij . Analogous confirmatory signatures are less readily found for the elegant seesaw mechanism seesaw . Bilinear R-parity violation (BRpV) is the minimal extension of the MSSM with R-parity violating terms hemp ; Akeroyd:1997iq ; Frank:gs ; Banks:1995by . The minimal supergravity version of BRpV Diaz:1997xc  (i.e. imposing universal soft supersymmetry breaking masses at an ultraviolet scale) can easily accommodate the atmospheric neutrino oscillation data. However, in order to provide the currently favoured large mixing angle solution for the solar neutrino anomaly, this universality condition must be relaxed Chun:1999bq ; Takayama:1999pc ; Chun:2002vp . Another option for obtaining a realistic neutrino mass matrix is to allow both bilinear and trilinear couplings while keeping the universality condition of the soft supersymmetry breaking masses. The minimal model of trilinear R-parity violation (TRpV) assumes the dominance of the third generation trilinear couplings and thus contains five free parameters of lepton number violation to fit all the neutrino data successfully TRpV .

The theoretical background on massive Majorana neutrinos and lepton violating mixing matrices describing neutrino oscillations can be found in Schechter:1980gr . The atmospheric neutrino data is explained by oscillations $`\nu _\mu \nu _\tau `$, and a global analysis gives the following $`3\sigma `$ ranges Maltoni:2002ni

$`0.3`$ $`\mathrm{sin}^2\theta _{\mathrm{atm}}`$ $`0.7`$ (1)
$`1.2\times 10^3\mathrm{eV}^2`$ $`\mathrm{\Delta }m_{\mathrm{atm}}^2`$ $`4.8\times 10^3\mathrm{eV}^2`$ (2)
with maximal mixing $`\mathrm{sin}^2\theta _{\mathrm{atm}}=0.5`$ and $`\mathrm{\Delta }m_{\mathrm{atm}}^2=2.5\times 10^3\mathrm{eV}^2`$ as the best fit point. Similarly, the solar neutrino data is explained by $`\nu _e`$ oscillation into a mixture of $`\nu _\mu `$ and $`\nu _\tau `$. Global analysis suggests a large mixing angle, although not maximal, and a much smaller mass squared difference. The allowed region for $`\mathrm{\Delta }m_{\mathrm{sol}}^2`$ previous to KAMLAND results Fukuda:1998mi  is now split into two sub-regions. At $`3\sigma `$ we have Maltoni:2002ni ; Gonzalez-Garcia:2003qf

$`0.29`$ $`\mathrm{tan}^2\theta _{\mathrm{sol}}`$ $`0.86`$ (3)
$`5.1\times 10^5\mathrm{eV}^2`$ $`\mathrm{\Delta }m_{\mathrm{sol}}^2`$ $`9.7\times 10^5\mathrm{eV}^2`$ (4)
$`1.2\times 10^4\mathrm{eV}^2`$ $`\mathrm{\Delta }m_{\mathrm{sol}}^2`$ $`1.9\times 10^4\mathrm{eV}^2`$ (5)
with $`\mathrm{tan}^2\theta _{\mathrm{sol}}=0.46`$ and $`\mathrm{\Delta }m_{\mathrm{sol}}^2=6.9\times 10^5\mathrm{eV}^2`$ as the best fit point.

In connection with neutrino physics, there appears an important cosmological consideration. As is well known, the seesaw mechanism provides a natural way to generate the baryon asymmetry of the universe through the out-of-equilibrium decay of a heavy right-handed neutrino Fukugita:1986hr . Being a new physics model just around TeV scale, the R-parity violating MSSM can hardly accommodate such a mechanism of baryogenesis. However, in the supersymmetric model, the so-called Affleck-Dine mechanism can successfully work to generate the required amount of the baryon asymmetry in the flat direction along, e.g., $`LH_u`$ Affleck:1984fy . It is notable that such a property is unaltered even with the presence of R-parity violating terms which must be very small to generate tiny neutrino masses.

It is known that lepton number violating couplings have important consequences for baryogenesis since together with $`B+L`$ violating sphaleron processes they are capable of erasing any pre-existing baryon/lepton asymmetry in the universe Fukugita:1990gb ; Campbell:1990fa ; Dreiner:vm . The purpose of this paper is to explicitly check if such cosmological constraints on the lepton violating couplings can be satisfied in BRpV while simultaneously accommodating the form of the neutrino mass matrix indicated by the atmospheric, solar and reactor neutrino experiments. A previous analysis Davidson:1997mc  derived the cosmological bounds for BRpV but their effect on the neutrino mass matrix was not covered. Given the wealth of new data which has become available since Davidson:1997mc  appeared, we develop their analysis and apply the bounds to the currently favoured bimaximal mixing form of the neutrino mass matrix.

We note that our investigation is not relevant if electroweak baryogenesis Kuzmin:1985mm  is operative, in which case the produced baryon asymmetry cannot be erased solely by R-parity violating processes. For our purposes we assume that a $`BL`$ asymmetry was generated primordially by some means at a high energy scale, and our intention is its preservation at all energies down to the electroweak scale when the sphalerons finally fall out of equilibrium.

We briefly summarize the mechanism of neutrino mass and mixing generation by R-parity violating couplings, both bilinear and trilinear. The R-parity violating MSSM predicts a hierarchical neutrino mass spectrum. The atmospheric mass scale corresponds approximately to the heaviest neutrino mass, $`m_3`$, and it is generated at tree level via a low energy see-saw mechanism due to the mixing of the neutrinos with the neutralinos. On the other hand, the solar mass scale, corresponds approximately to the second heaviest neutrino, $`m_2`$, and is generated at the one loop level . The atmospheric neutrino mixing is also predicted by tree level physics, and depends in a simple way on sneutrino vacuum expectation values expressed in the basis where the bilinear parameters are removed from the superpotential. On the other hand, the solar neutrino mixing angle is again predicted by one-loop physics which is mainly determined either by the trilinear couplings in the superpotential or by the bilinear parameters in the scalar potential.

Let us remark, however, that we cannot exclude the possibility of the loop mass dominating over the tree mass, which may have an interesting implication to baryogenesis as will be discussed later.

The well-known baryogenesis constraint Fukugita:1990gb ; Campbell:1990fa  can be easily applied to the TRpV model with the universality to exclude this possibility. To see this, let us consider the following trilinear R-parity violating couplings in the superpotential;

$$W=\lambda _{ijk}L_iL_jE_k^c+\lambda _{ijk}^{}L_iQ_jD_k^c$$
(6)
which generates a neutrino mass at one-loop level as follows;

$$M_{ij}^{loop}=3\frac{\lambda _{i33}^{}\lambda _{j33}^{}}{8\pi ^2}\frac{m_b^2(A_b+\mu \mathrm{tan}\beta )}{m_{\stackrel{~}{b}_1}^2m_{\stackrel{~}{b}_2}^2}\mathrm{ln}\frac{m_{\stackrel{~}{b}_1}^2}{m_{\stackrel{~}{b}_2}^2}+\frac{\lambda _{i33}\lambda _{j33}}{8\pi ^2}\frac{m_\tau ^2(A_\tau +\mu \mathrm{tan}\beta )}{m_{\stackrel{~}{\tau }_1}^2m_{\stackrel{~}{\tau }_2}^2}\mathrm{ln}\frac{m_{\stackrel{~}{\tau }_1}^2}{m_{\stackrel{~}{\tau }_2}^2}.$$
(7)
Note that we have picked up $`\lambda _{i33}^{}`$ and $`\lambda _{i33}`$ which give the largest contribution to the neutrino masses when all the trilinear couplings are of similar magnitude. Then, requiring the above one-loop mass (7) gives rise to the solar neutrino mass scale, $`m_2\sqrt{\mathrm{\Delta }m_{\mathrm{sol}}^2}8\times 10^3`$ eV, we obtain

$$\lambda _{i33}^{},\lambda _{i33}/\sqrt{3}5\times 10^5\left(\frac{\stackrel{~}{m}}{300\text{ GeV}}\right)^{1/2}\left(\frac{m_2}{8\text{ meV}}\right)^{1/2}$$
(8)
taking $`\stackrel{~}{m}=A_b+\mu \mathrm{tan}\beta =m_{\stackrel{~}{b}_{1,2}}=A_\tau +\mu \mathrm{tan}\beta =m_{\stackrel{~}{\tau }_{1,2}}`$. Now, the problem is that such a large coupling makes lepton number violating interactions very active when the $`B+L`$ violating sphaleron interaction is also in thermal equilibrium, so together they erase the baryon asymmetry before the electroweak phase transition. Indeed, the interaction in Eq. (6) gives the decay width for lepton number violating one-to-two body decays,

$$\mathrm{\Gamma }_{12}=\frac{\pi \lambda _{i33}^{()2}}{192\zeta (3)}\frac{\stackrel{~}{m}^2}{T}$$
(9)
assuming $`T\stackrel{~}{m}`$. The out-of-equilibrium condition, $`\mathrm{\Gamma }_{12}<H=1.66\sqrt{g_{eff}}T^2/m_{Pl}`$, gives

$$\lambda _{i33}^{},\lambda _{i33}<2\times 10^7\left(\frac{\stackrel{~}{m}}{300\text{ GeV}}\right)^{1/2}$$
(10)
for $`g_{eff}=915/4`$. This is for $`T>>\stackrel{~}{m}`$. An improved result which does not make this assumption was presented in Dreiner:vm  and shows that the $`T/\stackrel{~}{m}`$ dependence of Eq. (9) is very mild. One sees a big contradiction between (8) and (10). As indicated in Eq. (8), one needs the trilinear couplings of $`\lambda _{233,333}^{}\lambda _{133,233}𝒪(10^5)`$ to accommodate the required bi-large mixing of the atmospheric and solar neutrino oscillation TRpV . Thus, the baryogenesis constraint rules out a purely TRpV explanation of the observed neutrino data.

The situation may be different if the neutrino masses are generated purely by bilinear R-parity violating couplings with non-universal soft masses, in which case the non-universality can give much freedom. Forbidding the lepton number violating trilinear couplings in the superpotential in Eq. (6), the BRpV model allows the following dimension-two terms in the superpotential and in the soft supersymmetry breaking scalar potential:

$`W`$ $`=`$ $`\mu (ϵ_iL_iH_2+H_1H_2)`$
$`V_{soft}`$ $`=`$ $`\mu (ϵ_iB_iL_iH_2+BH_1H_2)+m_{L_iH_1}^2L_iH_1^{}+h.c.`$ (11)
Here we have used the same notation for the superfields and their scalar components. A key point to notice is that without the electroweak symmetry breaking, the $`SU(4)`$ rotation in the ‘superfields’, $`L_i`$ and $`H_1`$;

$$L_iL_i+ϵ_iH_1\text{and}H_1H_1ϵ_iL_i$$
(12)
which gets rid of the $`ϵ_i`$ term (valid up to $`O(ϵ_i)`$) leaves invariant the gauge interactions and thus its effect is only to generate the effective couplings as in Eq. (6) with

$$\lambda _{i33}^{}=ϵ_ih_b\text{and}\lambda _{i33}=ϵ_ih_\tau .$$
(13)
Under the $`SU(4)`$ rotation (12), the scalar potential in (Neutrino Masses, Baryogenesis and Bilinear R-parity Violation) becomes

$$V_{soft}=\mu (BH_1H_2ϵ_i\mathrm{\Delta }B_iL_iH_2)+(m_{L_iH_1}^2ϵ_i\mathrm{\Delta }m_i^2)L_iH_1^{}+h.c.$$
(14)
where $`\mathrm{\Delta }B_i=BB_i`$ and $`\mathrm{\Delta }m_i^2=m_{H_1}^2m_{L_i}^2`$. Eq. (14) shows that the additional lepton number violating mixing mass terms for the ‘scalar fields’ $`\stackrel{~}{L}_i`$ and $`H_{1,2}`$ (in the basis of vanishing $`ϵ_i`$) arise in the presence of the non-universal soft supersymmetry breaking parameters. Diagonalizing away such mixing mass terms can be made by the following rotation among the scalar fields $`\stackrel{~}{L}_i`$, $`H_1`$ and $`H_2^{}i\tau _2H_2^{}`$:

$`\stackrel{~}{L}_i\stackrel{~}{L}_i\epsilon _{i1}H_1\epsilon _{i2}H_2^{}`$
$`H_1H_1+\epsilon _{i1}\stackrel{~}{L}_i`$
$`H_2^{}H_2^{}+\epsilon _{i2}\stackrel{~}{L}_i`$ (15)
where the variables $`\epsilon _{i1}`$ and $`\epsilon _{i2}`$ are determined as

$`\epsilon _{i1}`$ $`=`$ $`{\displaystyle \frac{(m_{H_2}^2+\mu ^2m_{L_i}^2)(ϵ_i\mathrm{\Delta }m_i^2m_{L_iH_1}^2)ϵ_i\mu ^2B\mathrm{\Delta }B_i}{(m_{H_1}^2+\mu ^2m_{L_i}^2)(m_{H_2}^2+\mu ^2m_{L_i}^2)\mu ^2B^2}}`$
$`\epsilon _{i2}`$ $`=`$ $`{\displaystyle \frac{(m_{H_1}^2+\mu ^2m_{L_i}^2)ϵ_i\mu \mathrm{\Delta }B_i\mu B(ϵ_i\mathrm{\Delta }m_i^2m_{L_iH_1}^2)}{(m_{H_1}^2+\mu ^2m_{L_i}^2)(m_{H_2}^2+\mu ^2m_{L_i}^2)\mu ^2B^2}}`$ (16)
As will be discussed later, it is useful to rewrite $`\epsilon _{i1,i2}`$ in terms of the variables $`\xi _i`$ and $`\eta _i`$ defined by

$$\xi _i\frac{\stackrel{~}{\nu }_i}{H_1}ϵ_i\text{and}\eta _i\xi _i+ϵ_i\frac{\mathrm{\Delta }B_i}{B}$$

where $`\stackrel{~}{\nu }_i`$ and $`H_1`$ are the vacuum expectation values of the sneutrino and Higgs boson generated after the electroweak symmetry breaking. Using the minimization condition of the Higgs and sneutrino fields, we obtain

$`\epsilon _{i1}`$ $`=`$ $`\xi _i\eta _i{\displaystyle \frac{m_A^2s_\beta ^2(m_{\stackrel{~}{\nu }_i}^2M_Z^2c_{2\beta })}{m_{\stackrel{~}{\nu }_i}^2(m_{\stackrel{~}{\nu }_i}^2m_A^2)(m_{\stackrel{~}{\nu }_i}^2m_A^2s_\beta ^2)M_Z^2c_{2\beta }}}`$
$`\epsilon _{i2}`$ $`=`$ $`{\displaystyle \frac{\eta _i}{t_\beta }}{\displaystyle \frac{m_A^2s_\beta ^2m_{\stackrel{~}{\nu }_i}^2}{m_{\stackrel{~}{\nu }_i}^2(m_{\stackrel{~}{\nu }_i}^2m_A^2)(m_{\stackrel{~}{\nu }_i}^2m_A^2s_\beta ^2)M_Z^2c_{2\beta }}}`$ (17)
where $`t_\beta =\mathrm{tan}\beta =H_2/H_1`$. The variables $`\epsilon _{i1,i2}`$ control the size of lepton number violating interactions which now arise due to the misalignment between the scalars, $`\stackrel{~}{L}_i`$ and $`H_{1,2}`$, and fermions, $`L_i`$ and $`\stackrel{~}{H}_{1,2}`$. That is, the rotation (Neutrino Masses, Baryogenesis and Bilinear R-parity Violation) gives rise to the following lepton number violating vertices:

$`_{eff}`$ $`=`$ $`h_\tau \epsilon _{i1}\stackrel{~}{L}_iL_3E_3^c+h_b\epsilon _{i1}\stackrel{~}{L}_iQ_3D_3^c+h_t\epsilon _{i2}\stackrel{~}{L}_i^{}Q_3U_3^c`$ (18)
$`+{\displaystyle \frac{g^{}\epsilon _{i1}}{\sqrt{2}}}[H_1^{}L_i\stackrel{~}{B}+\stackrel{~}{L}_i^{}\stackrel{~}{H}_1\stackrel{~}{B}]+{\displaystyle \frac{g^{}\epsilon _{i2}}{\sqrt{2}}}\stackrel{~}{L}_i^{}\stackrel{~}{H}_2^{}\stackrel{~}{B}`$
$`+{\displaystyle \frac{g\epsilon _{i1}}{\sqrt{2}}}[H_1^{}\tau ^aL_i\lambda ^a+\stackrel{~}{L}_i^{}\tau ^a\stackrel{~}{H}_1\lambda ^a]+{\displaystyle \frac{g\epsilon _{i2}}{\sqrt{2}}}\stackrel{~}{L}_i^{}\tau ^a\stackrel{~}{H}_2^{}\lambda ^a+h.c.`$
where $`\stackrel{~}{L}_i^{}i\tau _2\stackrel{~}{L}_i^{}`$, $`\tau ^a`$ are Pauli matrices and $`\lambda ^a`$ represent the $`SU(2)`$ gauginos. Applying the constraint (10) to the couplings in Eqs. (13) and (18), we get Davidson:1997mc

$`ϵ_i`$ $`<`$ $`1.2\times 10^5c_\beta \left({\displaystyle \frac{\stackrel{~}{m}}{300\text{ GeV}}}\right)^{1/2}`$
$`\epsilon _{i1}`$ $`<`$ $`3\times 10^7\left({\displaystyle \frac{m_{\chi ^0}}{300\text{ GeV}}}\right)^{1/2}`$ (19)
$`\epsilon _{i2}`$ $`<`$ $`2\times 10^7s_\beta \left({\displaystyle \frac{m_{L_i}}{300\text{ GeV}}}\right)^{1/2}`$
where $`\stackrel{~}{m}`$ is the smallest mass of the sfermions involved in the $`\lambda _{i33}^{}`$ term; $`L_i,Q_3`$ and $`D_3^c`$, $`m_\chi `$ is a gaugino mass involved in the process $`\chi L_iH_1`$ and the last equation comes from the process $`\stackrel{~}{L_i}Q_3U_3^c`$.

The sizes of certain bilinear parameters are determined to generate realistic neutrino masses and mixing in our bilinear model. First of all, upon electroweak symmetry breaking, the Higgs and sneutrino acquire vacuum expectation values and generate a tree-level neutrino mass matrix

$$M_{ij}^{tree}=\frac{M_Z^2}{F_N}\xi _i\xi _jc_\beta ^2$$
(20)
where $`F_N=M_1M_2/(c_W^2M_1+s_W^2M_2)+M_Z^2c_{2\beta }/\mu `$ Chun:1999bq . Recall that $`\xi _i`$ arises through the mismatch of soft terms between $`L_i`$ and $`H_1`$ as follows;

$$\xi _i=ϵ_i\frac{\mathrm{\Delta }m_i^2+\mathrm{\Delta }B_i\mu t_\beta m_{L_iH_1}^2/ϵ_i}{m_{\stackrel{~}{\nu }_i}^2}.$$
(21)
The tree mass in Eq. (20) gives the heavier mass scale, $`m_3=\frac{M_Z^2}{F_N}\xi ^2c_\beta ^2`$. Considering the atmospheric neutrino mass-squared difference, $`\mathrm{\Delta }m_{\mathrm{atm}}^22.5\times 10^3`$ eV $`m_3^2`$, we get

$$\xi c_\beta =7.4\times 10^7\left(\frac{F_N}{M_Z}\right)^{1/2}\left(\frac{m_3}{0.05\text{ eV}}\right)^{1/2}$$
(22)
Since the two mixing angles, $`\theta _{23}=\theta _{\mathrm{atm}}`$ and $`\theta _{13}`$, satisfy

$$\mathrm{tan}\theta _{23}=\xi _2/\xi _31,|\mathrm{tan}\theta _{13}|=|\xi _1|/\sqrt{\xi _2^2+\xi _3^2}1$$
(23)
we need $`\xi _1<0.3\xi _{2,3}`$ to make small $`\theta _{13}`$ and $`\xi _2\xi _3`$ for near maximal atmospheric mixing. Thus, current neutrino oscillation data require

$$\xi _1\xi _2\xi _35.2\times 10^7\frac{1}{c_\beta }\left(\frac{F_N}{M_Z}\right)^{1/2}\left(\frac{m_3}{0.05\text{ eV}}\right)^{1/2}$$
(24)
Let us now consider how one-loop corrections generate the neutrino masses and mixing accounting for the solar neutrino oscillation. In the bilinear model, the bi-large mixing of the atmospheric and solar neutrinos cannot be obtained under the assumption of universal soft terms Chun:1999bq . Thus, one needs to introduce non-universality in soft terms in order to accommodate the large solar mixing.

Depending on the degrees of the deviation from the universality, we can consider two cases. First, the non-universality of soft parameters can arise due to small mismatches (likely to be caused by some threshold corrections) in the renormalization group evolution. In this case, the quantities $`\mathrm{\Delta }m_i^2`$, $`m_{L_iH_1}^2/ϵ_i`$ and $`\mu \mathrm{\Delta }B_i`$ are much smaller than the typical soft mass-squared $`\stackrel{~}{m}^2`$ so that the induced trilinear couplings in Eq. (13) give the major contribution to the size of $`m_2\sqrt{\mathrm{\Delta }m_{\mathrm{sol}}^2}`$ Takayama:1999pc ; Diaz:2003as . As discussed before, this causes the contradiction of Eqs. (8) and (10). In other words, the condition of $`m_28`$ meV yields $`ϵ_i4\times 10^3c_\beta `$ which is far above the first constraint in Eq. (Neutrino Masses, Baryogenesis and Bilinear R-parity Violation).

However, we point out that there is a different way of reconciling the neutrino data with the baryogenesis requirement. Note that one cannot exclude the possibility that the loop mass is larger than the tree mass. For instance, one can take the superpotential bilinear parameter $`ϵ_i`$ much larger than $`\xi _i`$, accepting a very small deviation of the non-universality or a cancellation among the terms TRpV , see Eq. (21). In this situation, the heavier neutrino mass scale can be produced mainly by the bottom-sbottom loop which can be rewritten from Eqs. (7) and (13) as follows:

$$M_{ij}^{loop}=\frac{3h_b^2}{8\pi ^2}ϵ_iϵ_j\frac{m_b^2(A_b+\mu \mathrm{tan}\beta )}{m_{\stackrel{~}{b}_1}^2m_{\stackrel{~}{b}_2}^2}\mathrm{ln}\frac{m_{\stackrel{~}{b}_1}^2}{m_{\stackrel{~}{b}_2}^2}.$$
(25)
As the above loop contribution determines the atmospheric neutrino mass and mixing, the condition (24) has to be replaced by

$$ϵ_1ϵ_2ϵ_38\times 10^3c_\beta \left(\frac{\stackrel{~}{m}}{300\text{ GeV}}\right)^{1/2}.$$
(26)
Similarly to the previous discussions, $`ϵ_{2,3}`$ cannot satisfy the baryogenesis constraint (Neutrino Masses, Baryogenesis and Bilinear R-parity Violation) at all. But, $`ϵ_1`$ can be made arbitrarily small. Let us recall that it is sufficient to suppress lepton number violating couplings for just one lepton flavour. In our case, it is the electron number, which is implied by the smallness of $`\theta _{13}`$. Now, in order for the tree mass (20) to produce the solar neutrino mass and mixing, we need

$$\xi _1\xi _23\times 10^7\frac{1}{c_\beta }\left(\frac{F_N}{M_Z}\right)^{1/2}.$$
(27)
For such small $`ϵ_1`$ and the small deviation of the universality, we expect $`\xi _1\eta _1`$ and thus the variables $`\epsilon _{11,12}`$ in Eq. (Neutrino Masses, Baryogenesis and Bilinear R-parity Violation) can be approximated by

$$\epsilon _{11}\xi _1\frac{m_{\stackrel{~}{\nu }_1}^2m_A^2c_\beta ^2}{m_{\stackrel{~}{\nu }_1}^2m_A^2},\epsilon _{12}\frac{\xi _1}{t_\beta }\frac{m_A^2s_\beta ^2}{m_{\stackrel{~}{\nu }_1}^2m_A^2},$$
(28)
neglecting $`M_Z^2`$ terms. From this, one can see that the baryogenesis constraint (Neutrino Masses, Baryogenesis and Bilinear R-parity Violation) can be satisfied if $`1<t_\beta <(m_{\stackrel{~}{\nu }_1}^2m_A^2)/(m_{\stackrel{~}{\nu }_1}^2m_A^2c_\beta ^2)`$.

Secondly, we consider the more general non-universality implying that $`\mathrm{\Delta }m_i^2`$, $`m_{L_iH_1}^2/ϵ_i`$ and $`\mu \mathrm{\Delta }B_i`$ are of the order $`\stackrel{~}{m}^2`$. In this case, the neutral scalar and neutralino exchange loops can give important contributions to the one-loop mass as long as $`\mathrm{tan}\beta `$ is not too large and the large misalignment between $`\xi _i`$ and $`\eta _i`$ is allowed. Adopting the result of Ref. Chun:2002vp , the one-loop mass coming from the neutral scalar loops is roughly given by

$$M_{ij}^{loop}\frac{g^2}{64\pi ^2}m_{\chi ^0}\theta _{i\varphi }\theta _{j\varphi }B_0(m_{\chi ^0}^2,m_\varphi ^2)$$
(29)
where $`B_0(x,y)=\frac{x}{xy}\mathrm{ln}\frac{x}{y}\mathrm{ln}\frac{x}{Q^2}+1`$ and $`\varphi `$ represents the neural Higgs bosons, $`h,H`$ and $`A`$. Neglecting unimportant contribution of $`\xi _i`$, the variables $`\theta _{i\varphi }`$ are approximately given by

$`\theta _{ih}`$ $``$ $`\eta _is_\beta m_A^2{\displaystyle \frac{m_{\stackrel{~}{\nu }_i}^2c_{\alpha \beta }M_Z^2c_{2\beta }c_{\alpha +\beta }}{(m_{\stackrel{~}{\nu }_i}^2m_h^2)(m_{\stackrel{~}{\nu }_i}^2m_H^2)}}`$
$`\theta _{iH}`$ $``$ $`\eta _is_\beta m_A^2{\displaystyle \frac{m_{\stackrel{~}{\nu }_i}^2s_{\alpha \beta }M_Z^2c_{2\beta }s_{\alpha +\beta }}{(m_{\stackrel{~}{\nu }_i}^2m_h^2)(m_{\stackrel{~}{\nu }_i}^2m_H^2)}}`$
$`\theta _{iA}`$ $``$ $`i\eta _is_\beta {\displaystyle \frac{m_A^2}{m_A^2m_{\stackrel{~}{\nu }_i}^2}}`$ (30)
where $`m_{h,H}`$ are the Higgs boson masses at tree-level determined by $`m_{h,H}^2=1/2[m_A^2+M_Z^2\sqrt{(m_A^2+M_Z^2)^24m_A^2M_Z^2c_{2\beta }^2}]`$, and the angle $`\alpha `$ is defined by $`c_{2\alpha }=c_{2\beta }(m_A^2M_Z^2)/(m_h^2m_H^2)`$ and $`s_{2\alpha }=s_{2\beta }(m_A^2+M_Z^2)/(m_h^2m_H^2)`$. Our convention for the pseudo-scalar Higgs boson mass is that $`m_A^2=\mu B/c_\beta s_\beta `$. Requiring $`m_2M_{ij}^{loop}`$, one obtains

$$\theta _{i\varphi }6\times 10^6\left(\frac{300\text{ GeV}}{m_{\chi ^0}}\right)^{1/2}\left(\frac{m_\varphi }{m_{\chi ^0}}\right)\left(\frac{m_2}{8\text{ meV}}\right)$$
(31)
As discussed in Ref. Chun:2002vp , the large mixing of solar neutrinos require $`\theta _{1\varphi }\theta _{2\varphi }`$. This has to be contrasted the condition $`\xi _2\xi _3`$ (24) for the large atmospheric neutrino mixing.

From Eqs. (Neutrino Masses, Baryogenesis and Bilinear R-parity Violation), (24) and (31), one sees that the couplings $`\epsilon _{i1,i2}`$ are required to be smaller than $`\xi _i`$ or $`\theta _{i\varphi }`$ by one-order of magnitude. Thus, it is generally difficult to satisfy both the baryogenesis constraints and obtain the realistic neutrino masses and mixing. However, it is not impossible to find some reasonable parameter space where both requirements are reconciled, which is due to the fact that the variables $`\epsilon _{i1,i2}`$ and $`\xi _i`$ or $`\theta _{i\varphi }`$ have different dependencies on the input parameters. Comparing Eq. (Neutrino Masses, Baryogenesis and Bilinear R-parity Violation) with Eq. (Neutrino Masses, Baryogenesis and Bilinear R-parity Violation), we notice that $`\epsilon _{i1,i2}`$ (or $`\xi _i`$ and $`\eta _i`$) can be made small while keeping $`\theta _{i\varphi }6\times 10^6`$ (31) when the sneutrino mass $`m_{\stackrel{~}{\nu }_i}`$ is close to one of the Higgs boson masses, $`m_h,m_H`$ and $`m_A`$. Since the heavy Higgs scalar mass, $`m_H`$, is usually close to the pseudo scalar mass, $`m_A`$, and $`s_\beta ^21`$, we find it better that the sneutrino mass is closer to the light Higgs scalar mass, that is, $`m_{\stackrel{~}{\nu }_1}m_h`$. Barring cancellation, both terms in $`\epsilon _{i1}`$ (Neutrino Masses, Baryogenesis and Bilinear R-parity Violation) should be less than $`3\times 10^7`$. Again here, this is possible for $`i=1`$, that is, the electron number violating parameters, $`\epsilon _{11,12}`$, can only be suppressed for our purpose. For illustration, let us calculate $`\epsilon _{i1}+\xi _i`$, $`\epsilon _{i2}`$ and $`\theta _{i\varphi }`$ for the cases with $`m_A=100,300`$ GeV and $`\mathrm{tan}\beta =3,30`$. In what follows, we present the values of $`(\theta _{ih},\theta _{iH},\theta _{iA};\epsilon _{i1}+\xi _i,\epsilon _{i2})`$ normalized with $`\epsilon _{i2}=1`$, indicating the rough ranges of $`m_{\stackrel{~}{\nu }_i}`$ allowing for $`\epsilon _{i1}>\theta _{i\varphi }/20`$:

Case 1 $`t_\beta =3,m_A=100\text{ GeV},m_h=60\text{ GeV}`$
$`(+77,+64,9.1;3.6,1)\text{for}m_{\stackrel{~}{\nu }_i}=55\text{ GeV}`$
$`(22,21,6.5;0.96,1)\text{for}m_{\stackrel{~}{\nu }_i}=71\text{ GeV}`$
Case 2 $`t_\beta =30,m_A=100\text{ GeV},m_h=90\text{ GeV}`$
$`(113,+342,77;17,1)\text{for}m_{\stackrel{~}{\nu }_i}=73\text{ GeV}`$
$`(66,210,49;+11,1)\text{for}m_{\stackrel{~}{\nu }_i}=115\text{ GeV}`$
Case 3 $`t_\beta =3,m_A=300\text{ GeV},m_h=72\text{ GeV}`$
$`(+29,+53,8.4;1.5,1)\text{for}m_{\stackrel{~}{\nu }_i}=60\text{ GeV}`$
$`(10,26,5.5;+0.54,1)\text{for}m_{\stackrel{~}{\nu }_i}=90\text{ GeV}`$
Case 4 $`t_\beta =30,m_A=300\text{ GeV},m_h=91\text{ GeV}`$
$`(+18,+289,74;14,1)\text{for}m_{\stackrel{~}{\nu }_i}=75\text{ GeV}`$
$`(6.9,212,49;+11,1)\text{for}m_{\stackrel{~}{\nu }_i}=115\text{ GeV}`$
From the above calculation, one can see that the non-erasure condition can be satisfied if the difference between the sneutrino and the light Higgs boson mass is within 10%. In order to confirm the above properties, we made a numerical calculation to find a set of points satisfying both the baryogenesis constraints and the atmospheric and solar neutrino data. For this, we incorporate the exact formulae for the neutrino mass matrix derived in Ref. Chun:2002vp . In Figures 1 and 2, we plot the variable $`\epsilon _{11}`$ in terms of the electron sneutrino mass $`m_{\stackrel{~}{\nu }_1}`$ for all the points accommodating all the observed neutrino data for Cases 1 and 2. The plots clearly show the suppression of $`\epsilon _{11}`$ when the sneutrino mass is close to a Higgs boson mass. Similar behavior is also found in Cases 3 and 4.

Another way of suppressing $`\epsilon _{i1}`$ is to arrange a cancellation between two terms in $`\epsilon _{i1}`$. From Eqs. (Neutrino Masses, Baryogenesis and Bilinear R-parity Violation) and (Neutrino Masses, Baryogenesis and Bilinear R-parity Violation), one generally has

$$\epsilon _{i1}\xi _it_\beta \epsilon _{i2}\text{and}\theta _{i\varphi }t_\beta \epsilon _{i2}$$
(36)
for $`m_{\stackrel{~}{\nu }_i}M_Z`$. Now, one can see that the conditions (Neutrino Masses, Baryogenesis and Bilinear R-parity Violation) and (31) can be satisfied for $`t_\beta 30`$ with the cancellation in $`\epsilon _{i1}\xi _i+\theta _{i\varphi }`$. Again, this can work only for the electron direction with $`\xi _1\theta _{1\varphi }`$ since Eq. (24) shows $`\xi _i\theta _{i\varphi }6\times 10^6`$ for $`i=2,3`$ and large $`\mathrm{tan}\beta `$.

In conclusion, we have investigated how the cosmological requirement for a successful baryogenesis can be reconciled with a realistic neutrino mass matrix in the R-parity violating version of supersymmetric standard model. Our main focus has been to see whether the $`BL`$ violating interactions can be sufficiently suppressed in order not to erase a pre-existing baryon or lepton asymmetry of the universe. Such a baryogenesis constraint cannot be satisfied if the trilinear R-parity violating couplings are introduced to explain the atmospheric and solar neutrino masses and mixing under the assumption of the universal soft supersymmetry breaking masses. In the bilinear model, the observed neutrino data can be well explained if the non-universality is allowed. Our analysis shows that the non-erasure condition can be met by suppressing the electron number violating parameters, which is related to the smallness of the angle $`\theta _{13}`$. In the case of a large violation of the universality, the electron sneutrino mass has to be nearly degenerate with the light Higgs scalar mass. For a small violation of the universality, we argued that the situation of the loop mass dominating over the tree mass is preferred contrary to the usual consideration. A consequence of our analysis is that the bilinear R-parity violating supersymmetric standard model can provide a framework not only for a realistic neutrino mass matrix but also for a successful baryogenesis through the Affleck-Dine Mechanism. Finally, let us note that our consideration is not relevant if the electro-weak baryogenesis is operative.

Acknowledgments: EJC was supported by the Korea Research Foundation Grant, KRF-2002-070-C00022 and DWJ by KRF-2002-015-CP0060. MAD was supported by Conicyt grant No. 1030948, and would like to thank the KIAS High Energy Group for their kind hospitality. We thank Sacha Davidson for discussions and IPPP for its hospitality.


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# Untitled Document

hep-th/0307130 DFPD/03/TH/22 SISSA 47/2003/EP

On the Chiral Ring of $`𝒩=1`$ Supersymmetric Gauge Theories

Marco Matone1 and Luca Mazzucato2

1Dipartimento di Fisica “G. Galilei”, Istituto Nazionale di Fisica Nucleare,

Università di Padova, Via Marzolo, 8 – 35131 Padova, Italy

2International School for Advanced Studies, Trieste, Italy

We consider the chiral ring of the pure $`𝒩=1`$ supersymmetric gauge theory with $`SU(N)`$ gauge group and show that the classical relation $`S_{cl}^{N^2}=0`$ is modified to the exact quantum relation $`(S^N\mathrm{\Lambda }^{3N})^N=0`$.

July 2003

Recently, much attention has been devoted to the study of four dimensional $`𝒩=1`$ supersymmetric gauge theories, due to the gauge theory/matrix model correspondence . This result has been clarified from the field theoretical point of view in  by considering the chiral ring of the gauge theory and a generalization of the Konishi anomaly . Furthermore, the relation with $`𝒩=2`$ supersymmetric gauge theories led to an underlying duality in the $`𝒩=1`$ theory . This duality is strictly related to scaling properties of the matrix model free energy. The latter has been also useful in investigating the exact structure of the free energy, leading to the appearance of new bilinear terms depending on an odd integer . In this respect we note that, in particular theories, the are interesting questions concerning the contributions at order $`S^h`$, with $`h`$ the dual Coxeter number .

In this note we will consider the chiral ring structure for pure $`𝒩=1`$ $`SU(N)`$ gauge theory and we will argue that the classical relation

$$S_{cl}^{N^2}=0,$$

where $`S=\frac{1}{32\pi ^2}\mathrm{Tr}W_\alpha W^\alpha `$ is the glueball superfield, gets modified to the exact quantum relation

$$\left(S^N\mathrm{\Lambda }^{3N}\right)^N=0.$$

Let us consider the gaugino condensate in the case of $`SU(N)`$. Properties of the trace for $`SU(N)`$ show that classically also the following relation

$$S_{cl}^N=\{\overline{Q}_{\dot{\alpha }},X^{\dot{\alpha }}\},$$

holds, whose generalization to gauge groups $`Sp(N)`$ and $`SO(N)`$ has been derived by Witten in . Subsequently, in  it has been verified the structure of the classical ring for the exceptional Lie group $`G_2`$ conjectured in . Instantons modify Eq.(1) to the exact operator relation

$$S^N=\mathrm{\Lambda }^{3N}+\{\overline{Q}_{\dot{\alpha }},X^{\dot{\alpha }}\},$$

that generalizes to other groups . Similarly, also $`S^{N^2}=0`$ receives instanton corrections. In particular, consistency with the above finding implies that there is the exact operator relation

$$𝒫(S^N,\mathrm{\Lambda }^{3N})=0,$$

where $`𝒫(S^N\mathrm{\Lambda }^{3N})P(S^N,\mathrm{\Lambda }^{3N})`$ with $`P`$ a homogeneous polynomial of degree $`N1`$ with a non–zero coefficient of $`(S^N)^{N1}`$, whose precise form is unknown .

Fermi statistics requires attention in studying the quantum properties of $`S`$ and its powers as these need to be defined by point splitting. Instanton calculations indicate that one may obtain a well defined field constructed out of $`S`$. For $`SU(N)`$ one obtains (see  for a recent discussion)

$$S^N=\mathrm{\Lambda }^{3N}.$$

This result needs to be specified. There are two ways to calculate the gluino condensate. One is based on the weak–coupling instanton (WCI) calculations, giving the above result, whereas with the strong–coupling instanton (SCI) calculations the right hand side of (1) is replaced by $`2[(N1)!(3N1)]^{1/N}\mathrm{\Lambda }^{3N}`$. However, it turns out that cluster decomposition does not hold in the SCI . Furthermore, it has been observed that on $`𝐑^3\times S^1`$ the results do not depend on the radius of $`S^1`$, so that one ends up with $`𝐑^4`$ in the infinite radius limit, or more precisely $`𝐑^3\times \widehat{𝐑}`$, where $`\widehat{𝐑}𝐑\{\mathrm{}\}`$ is the one point compactification of $`𝐑`$. It is interesting to note that, in the case of $`𝒩=2`$, it has been shown that the instanton moduli space admits a compactification induced by the noncommutative theory. This property is intrinsic to $`𝒩=2`$, and so, even if the field content in the strong coupling region has not emerged yet, it should have a counterpart in a field theoretic derivation of the expansion of the dual SW prepotential $`_D`$ near the critical points $`u=\pm \mathrm{\Lambda }_{SW}^2`$. On the other hand, this region is the one where breaking the $`𝒩=2`$ theory one obtains the $`𝒩=1`$ result (1). This would suggest that the equivalence between the calculation of the gluino condensate in $`𝐑^4`$, made by the WCI calculations, and the evaluation of the gluino condensate in $`𝐑^3\times S^1`$, may be connected with the compactification, induced by noncommutative geometry, of the instanton moduli spaces in $`𝒩=2`$. In this respect, it is worth recalling that in the infrared regime low–energy dynamics of noncommutative $`𝒩=2`$ supersymmetric $`U(N)`$ Yang–Mills theories, the $`U(1)`$ decouples and the $`SU(N)`$ is described by the commutative SW theory .

Using the recursion relations for the instanton contributions, a Deligne–Knudsen–Mumford (DKM) like compactification of instanton moduli space was derived in . A remarkable property of the DKM stable compactification is a sort of regularization as punctures never collide in the degeneration limit. This is at the basis of the recursive structure. It also turns out that, in a different approach, the existence of a nilpotent fermionic symmetry implies a BRST operator that leads to localization of integrals on the instanton moduli spaces . This is related to Nekrasov’s project, formulated in a series of papers . He and collaborators considered localization onto the instanton moduli space, and introduced both the $`Q`$–operator, which makes use of spacetime rotations in addition to the global gauge transformations, as well as the concept of the noncommutative instantons. Remarkably, this culminated in , with the explicit evaluation, for any classical gauge group, of the instanton moduli space integrals (see also ).

The above discussion naturally leads to consider nonperturbative configurations of $`𝒩=1`$ supersymmetric gauge theory on $`𝐑^3\times \widehat{𝐑}`$ rather than $`𝐑^4`$. As argued by Witten , this essentially avoids possible infrared divergences due to the fact that the calculations are performed by choosing a perturbative vacuum which is different from the true one. This one–point compactification can be seen as a way to impose boundary conditions on nonperturbative configurations rather than a change of topology of the space where the gauge theory lives. This is of interest for the definition of the gluino condensate.

We also note that the point splitting is a quantum operation which leads to a modification of the classical operator definition. Even if this operation is sensible to UV physics, the above remarks indicate that topological properties of the space–time and the possible connection to noncommutative geometry may lead to some UV/IR mixing related to the underlying fermionic nature of the gaugino condensate. Moreover, there are some analogies between the matrix model formulation and the noncommutative theory.

Let us go back to the analysis of the chiral ring. The above discussion shows that we can use instanton results in order to define

$$𝒪_\mathrm{\Lambda }S^N\underset{\genfrac{}{}{0pt}{}{x_ix_j}{ij}}{lim}S(x_1)\mathrm{}S(x_N)=S^N\mathrm{\Lambda }^{3N}.$$

Note that the $`X^{\dot{\alpha }}`$ in (1) and (1) can differ only by a chiral operator: dimensional analysis and $`R`$–symmetry forbid the existence of terms $`\{\overline{Q}_{\dot{\alpha }},\delta X^{\dot{\alpha }}\}`$ that vanish as $`\mathrm{\Lambda }0`$. The correction from $`S_{cl}^N`$ to $`S^N`$ concerns a redefinition of the glueball superfield and not $`\{\overline{Q}_{\dot{\alpha }},X^{\dot{\alpha }}\}`$, that is

$$S_{cl}^N=S^N\mathrm{\Lambda }^{3N}.$$

Therefore, the basic observation is that it is the $`N`$–th power of the glueball superfield that gets quantum corrections. For these reasons we used the notation $`𝒪_\mathrm{\Lambda }`$ in (1) instead of $`S_{cl}^N`$. However, since $`S_{cl}^{N^2}=0`$ was derived as an identity, and since, as we said, $`\{\overline{Q}_{\dot{\alpha }},X^{\dot{\alpha }}\}`$ does not receive quantum corrections, it follows by (1) and (1)

$$\{\overline{Q}_{\dot{\alpha }},X^{\dot{\alpha }}\}^N=0.$$

On the other hand, being

$$𝒪_\mathrm{\Lambda }=\{\overline{Q}_{\dot{\alpha }},X^{\dot{\alpha }}\},$$

we have

$$𝒪_\mathrm{\Lambda }^N=0,$$

that is Eq.(1), as promised.

We conclude this note by observing that the emerging structure is reminiscent of the property of forms in a $`(N1)`$–dimensional space. To realize the similarity let us write

$$\omega \{\overline{Q}_{\dot{\alpha }},X^{\dot{\alpha }}\},$$

where $`\omega `$ is a one–form on a $`(N1)`$–dimensional space. Then

$$\{\overline{Q}_{\dot{\alpha }},X^{\dot{\alpha }}\}^N=_{k=1}^N\omega =0,$$

leading to a structure which should be further investigated.

Acknowledgements. It is pleasure to thank L. Alday, M. Cirafici, M. Tsulaia and G. Travaglini for discussions. Work partially supported by the European Community’s Human Potential Programme under contract HPRN-CT-2000-00131 Quantum Spacetime.

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# Electronic, magnetic, and vibrational properties of the molecular magnet Mn4 monomer and dimer

## 1 Introduction

Single-molecule magnets (SMMs) are three-dimensional arrays of identical nanoscale molecules, each of which consists of several transition metal ions surrounded by organic ligands. These SMMs are a promising building block for magnetic storage devices and for investigating macroscopic quantum tunneling and quantum decoherence. A prototype of these SMMs is \[Mn12O12 (CH3COO)16(H2O)4\]$``$2(CH3COOH)$``$4(H2O) (hereafter Mn12) which has an effective ground-state spin of $`S=10`$. Magnetic hysteresis measurements on the SMM Mn12 showed quantum tunneling between spin-up states and spin-down states.  This has been successfully explained by magnetic anisotropy parameters only. However, recent measurements on a new type of SMM, \[Mn4O3Cl4(O2CEt)3(py)3\] (hereafter Mn4) where Et=CH2CH3 and py=NC5H5=pyridine, showed qualitatively different tunneling behavior: quantum tunneling occurred before the magnetic field was reversed and no quantum tunneling was observed at zero field, which is in contrast to other SMMs like Mn12. It was speculated that this behavior was caused by substantial antiferromagnetic exchange interactions between different monomers within a dimer. Suppose that magnetic moments of all molecules of the SMM Mn4 are aligned due to strong external magnetic field. If the direction of the external magnetic field is reversed adiabatically through zero field, then some molecules may change their magnetic moments before the external field reversal. This is because the antiferromagnetic exchange interactions facilitate monomeric magnetic moment flips prior to the external field reversal. This interaction also prevents two monomers from simultaneously flipping their magnetic moments at zero field. In contrast, it is widely accepted that for Mn12 there are no appreciable exchange interactions between different monomers. In this sense, further investigation of the SMM Mn4 is worthwhile. Additionally, the SMM Mn4 consists of the same kinds of Mn spins as those for Mn12 but it is much simpler than Mn12 since the number of Mn spins is smaller. Therefore the SMM Mn4 can be used to obtain some insights into issues remaining in the SMM Mn12 such as clarifying the origins of symmetry-breaking terms in the effective single-spin Hamiltonian and possible spin-orbit-vibron interactions.

A dimeric form of the SMM Mn4 is obtained by inversion symmetry of the threefold symmetric monomer shown in Fig. 1. Since dimers are well separated from each other, interactions between different dimers are negligible so that they are not considered in our calculations. The magnetic core of the Mn4 monomer comprises three ferromagnetically coupled Mn3+ ($`S=2`$) ions coupled antiferromagnetically to the remaining Mn4+ ($`S=3/2`$) ion leading to a total ground-state spin of $`S=2\times 33/2\times 1=9/2`$. The core has a similar cubane structure to the inner core of the SMM Mn12, although in Mn12 there are four Mn4+ ions. In this work, we investigate the electronic structure, magnetic properties, and vibrational modes of the SMM Mn4 using density-functional theory (DFT). In Sec. 2.1, we present calculations of the Mn4 monomer such as optimized geometries, intramolecular exchange interactions between Mn spins, and magnetic anisotropy barriers for the ground-state and excited-state manifolds. In Sec. 2.2, we discuss binding energy and exchange interactions between different monomers within a dimer. In Sec. 2.3, we present calculated infrared and Raman intensities for vibrational normal modes. In Sec. 3, we present our conclusion.

## 2 DFT calculations and Discussion

We have used all-electron Gaussian-orbital-based Naval Research Laboratory Molecular Orbital Library (NRLMOL)  within the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) along with full basis sets for all atoms and fine mesh. In our analysis, we have considered monomers and dimers that are terminated by both H and by the CH2CH3 radicals found in the experiments. We have constructed a dimer comprising two conformers of the monomeric units. Our study showed that both conformers are stable. Our vibrational analysis on a monomer terminated by H confirms that there are no unstable modes. The two conformers have slightly different arrangements of the pyridine ligands. The first conformer was found by the density-functional-based optimization of the hydrogenated geometry. It is called the computationally determined conformer (CDC). The second conformer was obtained by the experimental x-ray data with hydrogen positions corrected. This is called the experimentally determined conformer (EDC).

### 2.1 Monomeric electronic and magnetic properties

Details of finding the CDC monomer were discussed elsewhere so here they are briefly summarized. The Mn4 monomer has threefold symmetry about the direction of the central bridging Cl-Cl bond in the dimer geometry shown in Fig. 1 (or the direction of connecting Mn4+ and Cl in the cubane). To find an initial geometry, we optimize a pyridine ring and a cubane separately. Then the initial geometry for the monomer is relaxed using NRLMOL with the Cl atom fixed to reproduce the experimental Cl-Cl distance upon dimerization. Relaxation continues until maximum forces between atoms are no larger than $`0.001`$ hartree/bohr. A geometry for the dimer can be found by inversion symmetry of the optimized monomer geometry. Charges and magnetic moments for the Mn atoms from the CDC monomer agree well with those from the EDC monomer. The total magnetic moment is 9$`\mu _B`$, which agrees with experiment. The energy gap between the minority lowest unoccupied molecular orbital (LUMO) and the majority highest occupied molecular orbital (HOMO) is much larger than the thermal energy shown in Table 1, so the total magnetic moment of the ground state is stable. Calculated electronic density of states (not shown) confirms that the three Mn3+ spins are antiferromagnetically coupled to a Mn4+ spin.

Since both the CDC and EDC monomers are stable, we choose one of them, for example, the optimized CDC monomer to examine intramolecular exchange interactions. Considering the symmetry of the monomer and the fact that there are two kinds of Mn spins, we recognize that there are two types of exchange interactions between Mn spins within a monomer as shown in Fig. 2. To calculate the exchange coupling constants, we assume that magnetic moments of all Mn spins are aligned along a particular direction and of Ising type. So a Mn3+ spin can have either $`M_z=+2`$ or $`M_z=2`$ and a Mn4+ spin can have $`M_z=+3/2`$ or $`M_z=3/2`$. Thus we can construct three different spin configurations other than the ground-state shown in Table 2. For example, $`M_s=15/2`$ ($`M_s`$ is an eigenvalue of the $`z`$ component of the total spin operator $`S`$) is achieved by flipping a Mn4+ spin from the ground-state $`S=9/2`$: $`M_s=2+2+2+3/2=15/2`$. Notice that all of the examined spin configurations are not eigenstates of $`S^2`$. We set up geometries of the three spin configurations using the optimized ground-state geometry with corresponding Ising-type spin arrangements and proper magnetic moments. Then we minimize self-consistently the energies of the spin configurations. Comparing the energies of the three configurations (refer to Table 2) with the energy gap between the minority LUMO and the majority HOMO, we find that the examined spin configurations have an order of magnitude smaller energy than other kinds of spin excitations such as moving one majority spin to the unoccupied minority orbital. So we call those spin configurations low-energy spin excitations. Since there are three unknowns (the background energy, $`E_0`$, the two types of exchange constants, $`J_1`$ and $`J_2`$) and four equations to solve, we can calculate the exchange constants by the least-square-fit (LSF) method. Our calculated values of $`J_1`$ and $`J_2`$ are presented in Table 3.

Differences between the calculated energies and the LSF-determined values for the ground state and low-energy spin excitations are quite small as shown in Table 2. The exchange constant between Mn3+ spins, $`J_1`$, is confirmed to be ferromagnetic, and the exchange constant between Mn3+ spins and a Mn4+ spin, $`J_2`$, is antiferromagnetic but larger than $`J_1`$. From exact diagonalization of Heisenberg exchange Hamiltonian, we confirm that the ground-state manifold has $`S=9/2`$, that the first excited-state manifolds are doubly degenerate with $`S=7/2`$, and that the second excited-state manifold has $`S=11/2`$. The energy gaps between the ground-state manifold and the excited-state manifolds are given in Table 3. The large energy gap between the ground-state and the first-excited manifold also supports that the ground-state $`S=9/2`$ manifold is stable. To check how good the calculated values of $`J_1`$ and $`J_2`$ are compared to experiment, we calculate the effective moment per molecule, $`\mu _{\mathrm{eff}}`$, at magnetic field of 1 T as a function of temperature $`T`$ as follows:

$`\mu _{\mathrm{eff}}={\displaystyle \frac{\sqrt{3\chi k_BT}}{\mu _B}}`$ (1)
where $`\chi `$ is susceptibility, $`k_B`$ is the Boltzmann constant, and $`\mu _B`$ is the Bohr magneton. If we use the calculated values of $`J_1`$ and $`J_2`$ given in DFT(1) of Table 3, then we obtain overestimated effective moments (dashed curve in Fig. 3) at high temperatures compared to the experimental data. If we use half-reduced values of $`J_1`$ and $`J_2`$ from the DFT-calculated ones, then the calculated effective moment (solid curve in Fig. 3) agrees well with experiment. Notice that the reduced values of $`J_1`$ and $`J_2`$ are quite close to the experimentally extracted values in Table 3. This supports the argument that DFT calculations often overestimate the exchange interactions between atoms because of imperfect treatment of self-interaction of the Coulomb potential.

We calculate the magnetic anisotropy barrier (MAE) in zero magnetic field for both the CDC and EDC monomers for the ground state $`S=9/2`$, assuming that the spin-orbit coupling mainly contributes to the barrier. Following the procedure explained in Ref. , we find that the Mn4 monomer has the easy axis along the threefold axis, in agreement with experiment. The calculated anisotropy barrier is about 11.3 K for the CDC monomer, 11.6 K for the EDC monomer, and 10.9 K for the hydrogenated EDC monomer. All of these values are close to the experimentally measured value of 14.4 K. To investigate the contribution of each Mn spin to the barrier, we project the total barrier onto each Mn spin and calculate its projected anisotropy. The three Mn3+ spins have the easy axes along the $`x`$, $`y`$, and $`z`$ axis respectively. The Mn4+ spin has the easy axis along the $`111`$ direction. Most of the anisotropy originates from the Mn3+ spins due to Jahn-Teller distortion, while the contribution of the Mn4+ spin is insignificant. The same tendency occurs for the SMM Mn12. We also calculate the magnetic anisotropy barriers for the low-energy spin excitations shown in Table 2. The barriers are essentially the same as that for the ground state $`S=9/2`$.

### 2.2 Dimeric properties

For a dimeric form, the distance between the central bridging Cl-Cl bond is kept as the experimental value of 3.86 Å unless specified. We calculate the binding energy of the dimer by subtracting the dimer energy from twice the monomer energy. We find that the dimer is stable for both the CDC and EDC. For the CDC (hydrogenated EDC) dimer, the binding energy is about 0.16 eV (0.45 eV). The magnitude of the binding energy suggests attractive electrostatic interactions between different monomers. We find that the electric dipole moment for each CDC (hydrogenated EDC) monomer is as large as 2.28 (1.91) in atomic units and that it points towards the Cl atom in the cubane along the threefold axis. Since the dimer has inversion symmetry, the electric dipole moment for the dimer vanishes. The discrepancy between the binding energy for the CDC and that for the EDC arises from our substitution of CH2CH3 for H and slightly different geometries of pyridine rings for both conformers.

To calculate the exchange coupling constant $`J_{\mathrm{inter}}`$ between different monomers within a dimer, we make assumptions that a monomer is an ideal $`S=9/2`$ object and that its effective spin is aligned along the easy axis and of Ising type (either $`M_z=+9/2`$ or $`M_z=9/2`$). Then we calculate self-consistently the energies of ferromagnetic (parallel monomeric spins) and antiferromagnetic (antiparallel monomeric spins) configurations of the dimer, and take the difference $`\delta `$ between the two energies. We find that the antiferromagnetic configuration is favored, and that from $`\delta =2J_{\mathrm{inter}}(9/2)^2`$ the exchange constant $`J_{\mathrm{inter}}`$ is about 0.24 K for the CDC and 0.27 K for the EDC. This can be compared to the experimentally measured value of 0.1 K. From the analysis of the exchange constants within a monomer, this overestimated value of $`J_{\mathrm{inter}}`$ is not so surprising. We also find that $`J_{\mathrm{inter}}`$ is quite sensitive to the central bridging Cl-Cl bond length. Our calculations show that $`J_{\mathrm{inter}}`$ increases exponentially with decreasing the Cl-Cl distance. More detailed analysis was given in Ref.. Since the experimental results cannot distinguish exchange interaction from magnetic dipole-dipole interaction, we estimate the contribution of the magnetic dipole-dipole interaction to the total interactions between different monomers in a dimeric form. Since the dipole moment is along the easy axis and the two monomers are located along the easy axis, the ferromagnetic configuration is favored. But the difference in the dipole-dipole interaction between the ferromagnetic and antiferromagnetic configuration is about 0.28 K, which is negligible compared to the exchange energy difference of 10 K. This was calculated considering two large spins of $`S=9/2`$. Including the internal structure of a monomer does not substantially change the energy difference in the dipole-dipole interaction.

### 2.3 Vibrational analysis

We calculate vibrational normal modes for the EDC monomer with CH2CH3 substituted by H within the harmonic oscillator approximation. There are a total of 168 normal modes ($`=56\times 3`$), six of which are translational and rotational modes. All of these modes are vibrationally stable, which is also corroborated by our frozen phonon calculations. Based on the normal coordinates obtained from the vibrational analysis, we investigate which modes are infrared (IR) and/or Raman active. IR absorption intensity is proportional to the square of change of electric dipole moment with respect to displacement along the normal coordinates. Raman scattering intensity is proportional to square of the change of polarizability with respect to displacement along the normal coordinates. We calculate the IR absorption and Raman scattering intensities following the method suggested in Ref. . First, we discuss the IR spectra shown in Fig. 4. Projection of the total IR intensities onto each component in the monomer, indicates which component contributes to the spectra at certain modes. Overall, we find four strong IR intensities at 543 cm-1, 1316 cm-1, 1547 cm-1, and 2942 cm-1. For low-frequency modes below 444 cm-1 all parts of the monomer contribute. At 543 cm-1, the dominant contributions are from O2- and Mn. The contributions of Mn and O2- are limited to low-frequency modes (below 602 cm-1). From 671 cm-1 the contribution from pyridine rings becomes important. At 1316 cm-1, 1547 cm-1, 1563 cm-1, and 2942 cm-1 the contributions are from O2CH and pyridine rings. For high-frequency modes the vibrations of O2CH and pyridine rings provide dominant IR intensities. Second, we discuss the Raman spectra shown in Fig. 5. The Raman intensities are strong mostly at very low vibrational frequencies, in contrast to the IR intensities that are strong at high frequencies. The strongest Raman intensity is at 21 cm-1, and the next largest peak is at 35 cm-1. These modes are mainly due to vibrations of pyridine rings as well as small contributions from Cl, Mn, and O2CH. At 76 cm-1 and 96 cm-1 the dominant contributions are from Cl and smaller ones from pyridine, O2CH, and Mn. At 111 cm-1, 168 cm-1, and 212 cm-1, the contributions are from all components except for O2-. At 514 cm-1, 543 cm-1, and 602 cm-1 the contributions are from O2- and Mn only. At 1019 cm-1, only pyridine rings contribute, and at 2942 cm-1 (not shown) O2CH and pyridine rings contribute. At 3115 cm-1, 3132 cm-1, and 3154 cm-1 (not shown) only pyridine rings contribute. Compared to the IR spectra, the contributions of Cl atoms are noticeable for low-frequency modes and those of O2- appear at between 514 cm-1 and 602 cm-1 only. For high-frequency modes, the contributions are from pyridine and O2CH only.

## 3 Conclusion

We have found optimized geometries for the Mn4 monomer and dimer using DFT, and calculated exchange interactions between Mn spins within the monomer and magnetic anisotropy barriers for the ground state $`S=9/2`$ and the low-energy spin excitations. We also have calculated the binding energy and the monomer-monomer exchange interaction and magnetic dipole-dipole interaction within a dimer. Most of our DFT calculations are in good agreement with experiment, although the calculated intermolecular/intramolecular exchange interactions are somewhat overestimated compared to the experimental values as is common for DFT calculations. Our vibrational analysis on the hydrogenated EDC monomer rules out a possibility of breaking the threefold symmetry by stable soft vibrational modes in the SMM Mn4. The calculated IR and Raman spectra can be checked by experiments.

## Acknowledgments

KP was funded by W. M. Keck Foundation, MRP and NB were supported in part by ONR and NRL. Computer time was provided by the DoD HPCMPO at the ERDC MSRC.


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# References

SLAC-PUB-10072

July 21, 2003

A Cosmological Calculation Suggesting
a Threshold for New Physics at 5 Tev***Work supported by Department of Energy contract DE–AC03–76SF00515.

H. Pierre Noyes

Stanford Linear Accelerator Center, Stanford University

noyes@slac.stanford.edu

Abstract

A calculation by E.D.Jones of the cosmological mass scale for the phase transition from pre-geometric to physical description as about 5 Tev could be interpreted as a prediction of an effective threshold for novel physical effects in particle-particle collisions.

PACS numbers: 95.35.+d, 98.80 Qc, 98.80 Bp

To be submitted to Physical Review D as a brief report

E.D.Jones  has sketched a compelling cosmological scenario resting on basic physical principles. Starting from the fact that the validity of current physics is bounded, at best, by the Planck length and the Planck density, he assumes only scaling laws are needed to take the universe from some pre-geometric, pre-physical situation by an “extremely rapid” transition to a much less dense phase in which space, time, particles and temperature carry their usual meaning. He and we refer to the end of this transition as thermalization. The only parameter which is unknown is the “number of Plancktons” — a Planckton is a Planck’s mass worth of mass-energy at the Planck density and temperature — with which, in a poetic sense, our universe “starts out”. An initial presentation of Jones’ ideas by Noyes, et. al. is available, with the caveat that Jones’ own views could differ in ways that have not yet been spelled out. What makes Jones’ work so exciting is that with this minimal input he is able to show that a currently acceptable value of $`\mathrm{\Omega }_\mathrm{\Lambda }=0.7`$ for the cosmological constant density normalized to the critical density implies that the mass scale at which thermalization becomes meaningful is about 5 Tev. In this paper we present a calculation leading to this result and discuss some of the implications.

That an explicitly gravitational effect has such a low mass scale is exciting because 5 Tev is well within the energy range that can be explored once the large hadron collider (LHC) comes on line. In an alternative approach Thomas has shown that in 10 dimensional string theories with 6 compactified dimensions and an appropriate choice of the string coupling constant, black hole effects in hadron-hadron collisions could become observable at energies as low as 1 Tev, and would rapidly come to dominate over conventional scattering and particle production at energies above this threshold. If the threshold is as low as 4 Tev, effects might also become detectable in very high energy neutrino-induced, lateral cosmic ray showers when experimental programs currently under construction collect enough data. In this paper we argue that Jones’ cosmological calculation might provide us with an estimate of the energy scale for significant elementary particle gravitational effects in our universe. Whether this might signal the threshold explored by Thomas and others, or some even more fundamental reason to question the adequacy of conventional physics at this mass scale is briefly discussed below.

Basic operational criteria for what we mean by physical measurement limit the highest mass-energy density at which physical cosmology could possibly be meaningful to the Planck density $`\frac{3}{4\pi }M_P^4`$. Here $`M_P`$ is the Planck mass and we have used units in which $`\mathrm{}=1=c=1=k`$; in these units Newton’s gravitational constant is given by $`G_N=1/M_P^2`$ and the Planck length is $`1/M_P`$. Because there is no way to measure geometry, or any type of geometrical structure at that limit, the only meaningful parameter we can assign to the universe if it “starts” at the Planck density is the number of Plancktons $`N_{Pk}`$. The same considerations which forced us to deny the possibility of physical description under these extreme and necessarily hypothetical conditions require us (following Jones) to envisage an “extremely rapid” transition from this pre-geometrical, pre-physical “state” to a physically describable situation. This transition is given explicit form by defining the expansion parameter $`ZM_P/ϵ`$ which takes the universe from the Planck scale $`1/M_P`$ to a universe with an event horizon $`R_H(ϵ)=1/ϵ`$. When the scale factor of the universe reaches this value the Freedman-Robertson-Walker (FRW) cosmological equations become appropriate; this fact shows that the parameter $`ϵ`$ has physical significance.

The next step is to note that because no Planckton can be localized in the pre-geometric situation with which we must start, each must contribute uniformly to every volume element within the event horizon. This gives us an alternative way to calculate the event horizon as the gravitational horizon due to a total mass of $`N_{Pk}ϵ`$, that is a horizon with radial parameter $`G_NN_{Pk}ϵ=\frac{N_{Pk}ϵ}{M_P^2}`$ . Then we have that

$$1/ϵ=R_H(ϵ)=\frac{N_{Pk}ϵ}{M_P^2}1=\frac{N_{Pk}ϵ^2}{M_P^2}=\frac{N_{Pk}M_P^2}{M_P^2Z^2}N_{Pk}=Z^2$$
(1)
Thus the number of Plancktons $`N_{Pk}`$ is not a separate parameter. It is simply the square of the expansion factor, i.e. $`N_{Pk}=Z^2=M_P^2/ϵ^2`$.

So far all we have done is to envisage some sort of “expansion” of the “virtual energy” which in some sense “existed” before the transition was complete to a density where normal space, time and particles can be defined and provide an appropriate physical description. But how are we to pick a physical criterion which will mark the transition from (at best) scaling laws to normal physics? Jones’ answer is that the mass scale at which this happens is fixed by requiring (momentarily, i.e. at the “end” of the phase transition) energy density equilibrium between the residual energy parameterized by $`ϵ`$ and the mass scale, which we call $`m_\theta `$. The energy $`ϵ`$ itself is only the residual virtual energy per Planckton “left behind” when the bulk of the virtual energy makes a phase transition to conventional energy at the mass scale $`m_\theta `$ and temperature $`\theta `$. Because of the lack of structure at the Planck density, each of the $`N_{Pk}`$ Plancktons must contribute $`ϵ`$ energy to each element of volume used in computing the residual energy density. Hence we require that

$$\frac{3}{4\pi }m_\theta ^4=N_{Pk}\frac{3}{4\pi }ϵ^4orm_\theta ^4=Z^2ϵ^4$$
(2)
Of course the thermalized energy emerging from this momentary equilibrium can be localized down to the mass scale $`1/m_\theta `$ once the residual virtual energy decouples.

We now show that this scenario defines $`ϵ`$ as a physically meaningful parameter. The scenario only makes sense if we can argue that the virtual energy “left behind” does, indeed, decouple from the conventional energy independent of any specific mechanism used to “explain” how a pre-physical state expands to a low enough density so that the phase transition to an FRW state can take place. But whatever that “mechanism” is, our postulate that it represents, in some sense, an expansion from the limiting (unmeasurable) Planck density to a much lower density where measurement has at least a conceptual foundation requires that at the termination of the process it should still be represented (momentarily) by an “equation of state” with a “negative pressure”, i.e. opposing the gravitational self-attraction of the normal matter. This means (on the grounds of continuity if nothing else) that, if the transition is “sufficiently rapid”, the residual energy density $`\frac{3}{4\pi }ϵ^4`$ left behind can simply be identified with a positive cosmological constant density $`\mathrm{\Omega }_\mathrm{\Lambda }\rho _c`$; here $`\rho _c`$ is the critical density which would close the FRW universe in the absence of a cosmological constant. The positivity of the cosmological constant follows from the fact that in the FRW universe this sign goes with negative pressure. “Sufficiently rapid” amounts to a basic postulate of the scenario defined by limiting the effects of the residual energy at the transition point to the identification with the cosmological constant. Since a positive cosmological constant in the FRW universe we have now described prevents collapse back to higher density, the transition is necessarily irreversible. As a consequence the Jones scenario makes the mass parameter $`ϵ`$ a physical observable. Explicitly

$$\frac{3}{4\pi }ϵ^4=\mathrm{\Omega }_\mathrm{\Lambda }\rho _c=\frac{3}{4\pi }\left(\frac{\mathrm{\Omega }_\mathrm{\Lambda }}{0.7}\right)\left(\frac{h_0}{0.71}\right)^2\times 5.385\times 10^{124}M_P^4$$
(3)
Here we adopt for the value of the critical density $`\rho _c=1.054\times 10^5h_0^2Gev/c^2cm^3`$. For a normalized Hubble constant of $`h_0=0.71`$, we find that $`\rho _c=7.694\times 10^{124}M_P^4`$ in our units. As Eq. 3 indicates, we take $`\mathrm{\Omega }_\mathrm{\Lambda }=0.7`$, a value which is often quoted. Inserting $`ϵ^4=M_P^4/Z^4`$ into Eq. 3 and solving for Z we then find that, for $`\mathrm{\Omega }_\mathrm{\Lambda }=0.7`$ and $`h_0=0.71`$, $`Z=6.564\times 10^{30}`$. We now solve the energy density equilibrium equation (Eq. 2) for $`m_\theta `$ and find that $`m_\theta =4.766Tev/c^2`$.

Note further that, since $`M_P/ϵ=Z=M_P^2/m_\theta ^2`$, we have that

$$m_\theta ^2=ϵM_P$$
(4)
or in words, the mass scale for thermalization is the geometric mean between the cosmological constant “dark energy” mass and the Planck mass, independent of Z! This expression also shows us that the number of Compton wave lengths of size $`1/m_\theta `$ across the universe of size $`1/ϵ`$ is the same as the number of Planck lengths of size $`1/M_p`$ across each Compton wave length $`1/m_\theta `$. But this is the geometrical, counting equivalent of our argument given above that for uniform density, each Planckton must contribute mass $`ϵ`$ to each volume element at mass scale $`m_\theta `$, providing consistency with the intuitive geometrical picture.

To relate these cosmological considerations to elementary particle physics we now introduce what at first sight will appear to be an unrelated line of reasoning. Long ago Dyson pointed out that if there are $`Z_{e^2}=\alpha _{e^2}^1137`$ electromagnetic interactions within the Compton wavelength of a single charged particle-antiparticle pair (i.e. $`\mathrm{}/2mc`$), there is enough energy to create another pair. Whether these interactions are virtual, or real (eg in a system with enough energy and appropriate internal momenta to concentrate $`2mc^2Z_{e^2}`$ of that energy within this Compton wavelength), in a theory for which like charges attract rather than repel each other still more energy can then be gained by creating another pair; the system collapses to negatively infinite energy. Dyson concluded that the renormalized perturbation theory for QED is not uniformly convergent beyond 137 terms. Note that this bound can be written as $`Z_{e^2}\alpha _{e^2}=1`$. Noyes noted that for electron-positron pairs, this critical energy corresponds approximately to the threshold for producing a pion because $`2m_e\times 137m_\pi `$. This fact provides a physical interpretation of the reason for the failure of QED: QED ignores strong interactions mediated by pions, or more generally mediated by quarks and anti-quarks which bind to yield pions as the lowest mass hadronic states.

For gravitation and any mass $`m`$ the coupling constant corresponding to $`e^2/\mathrm{}c=\alpha _{e^2}`$ is $`\alpha _m=G_Nm^2=m^2/M_P^2`$ and the critical condition becomes

$$Z_m\alpha _m=1orZ_m=\frac{M_P^2}{m^2}$$
(5)
where $`Z_m`$ represents the number of gravitational interactions within $`\mathrm{}/mc`$ defining this critical condition. That is, for quantum gravitational perturbation theory, the cutoff mass-energy corresponds to the Planck mass rather than the pion mass, which makes sense in an elementary particle context. But this means that at the moment of the phase transition at mass scale $`m_\theta `$ in the cosmological context we have been discussing, $`Z_{m_\theta }=M_P^2/m_\theta ^2=Z`$. That is, at the mass scale $`m_\theta `$ — which we can predict, given the cosmological constant density or equivalently the expansion factor $`Z`$ from the Planck density — this same $`Z`$ is also the Dyson-Noyes gravitational saturation parameter for particles of mass $`m_\theta `$. Recall now that above we showed that, at this mass scale, there are just enough systems of this mass and Compton wavelenght $`1/m_\theta `$ to, geometrically, fit into the event horizon defined by $`ϵ`$. But each such Compton wavelength itself defines an event horizon within which (barring the existence of some heavier mass) no structure can be defined using particle probes. This again establishes the self-consistency of the scenario provided that at the moment of thermalization there are no heavier particulate masses which can be given physical meaning.

If one accepts HPN’s reasoning that explains the Dyson breakdown of perturbative QED at 137 terms as due to the production of pions of mass $`m_\pi 2m_e/\alpha _{e^2}274m_e`$, we might by analogy say that perturbative gravitational theory breaks down at around 5 Tev because it leaves out the production of some (currently unknown) particle of mass $`m_\theta `$. One obvious candidate is that this mass is the characteristic mass of particulate dark matter, which at least to a first approximation has only gravitational interactions. This was already suggested earlier, but not supported by the arguments given here. If this identification is correct, particulate dark matter searches might eventually pick it up. Of course, if this interpretation is to be consistent, such a particle would have to have a structure which would stabilize it for several Gigayears, which requires a theory that we do not pursue further here. Obviously it could have interesting gravitational effects at LHC energies, but could not be a black hole; conventional black holes of this mass would be unstable due to Hawking radiation. Theorists using string theory explore the possibility of detecting black hole production at the LHC ( and others there cited) and in very high energy neutrino-induced lateral cosmic ray showers (eg and others there cited), might find it profitable to take account of this cosmological significance of the 5 Tev energy range in their parameter studies.

In conclusion we note that the three parameters of Jones’ theory of Microcosmology, namely $`ϵ`$, $`Z^2=N_{Pk}`$ and $`m_\theta `$, emphasize different ways of looking at the theory once we accept it as an overall description of our universe. From an empiricist’s point of view, measuring $`ϵ`$ determines (at least approximately) the number of Plancktons with which our universe starts out and predicts the mass-energy-temperature scale at which the FRW description first becomes appropriate. Like any boundary condition, this leaves unanswered the question why this parameter describes our universe.

If we take the basic parameter to be $`N_{Pk}`$, the unanswered question remains the same, but this point of view raises the possibility of exploring to what extent the cosmological consequences of the choice of the single parameter $`N_{Pk}`$ set constraints on the physical parameters (eg. elementary particle coupling constants) by requiring them to be consistent with cosmological thermalization starting at 5 Tev.

If we focus our attention on $`m_\theta `$, we naturally are led to ask why this particular energy is singled out. Many theoretical speculations are possible. One suggestion, already discussed briefly above, is that $`m_\theta `$ is the mass of particulate dark matter. Then the saturation of the low energy gravitational interaction, or bound on range of validity of perturbative quantum gravity, would correspond to the threshold for production of this particle. Here we assume the correctness of our interpretation that the Dyson calculation of the bound on the validity of perturbative QED corresponds to the threshold for pion production, and infer that particulate dark matter plays the same role in gravitational theory. Clearly this also would imply that 5 Tev is a significant threshold for new physics. An alternative already mentioned is that what has been cosmologically calculated by Ed Jones is in fact the threshold for black hole production allowed by a particular choice of the number of compactified dimensions and string coupling constant.

Independent of any specific theory, we emphasize the fact that 5 Tev is well within the range which will be opened up to experimental study once the large hadron collider (LHC) comes on line without endorsing any specific theoretical interpretation. We believe that Jones’ cosmological calculation greatly strengthens the expectation that fundamental new physics can be expected to emerge from the work at that installation.

In closing this author wishes to thank, once again, E.D.Jones for sharing his ideas and permitting us to discuss them prior to posting his own work. This author is also much indebted to V.A. Karmanov for extensive help in clarifying the physical ideas presented here. He also wishes to thank his collaborators in the earlier discussion (L.H.Kauffman, J.V.Lindesay, and W.R.Lamb) for permission to extend our joint work in this particular way.


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# Spin Liquid State in an Organic Mott Insulator with Triangular Lattice

## Abstract

1H NMR and static susceptibility measurements have been performed in an organic Mott insulator with nearly isotropic triangular lattice, $`\kappa `$-(BEDT-TTF)2Cu2(CN)3, which is a model system of frustrated quantum spins. The static susceptibility is described by the spin $`S`$ = 1/2 antiferromagnetic triangular-lattice Heisenberg model with the exchange constant $`J`$ $``$ 250 K. Regardless of the large magnetic interactions, the 1H NMR spectra show no indication of long-range magnetic ordering down to 32 mK, which is four-orders of magnitude smaller than $`J`$. These results suggest that a quantum spin liquid state is realized in the close proximity of the superconducting state appearing under pressure.

The magnetism of the Mott insulator, which is the mother phase giving the unconventional superconductivity in the high-$`T_\mathrm{C}`$ cuprates and $`\kappa `$-(BEDT-TTF)2X organics, has been attracting much attention, because it holds the key to understand the mechanism of the superconductivity, where BEDT-TTF (ET) denotes bis(ethylenedithio)-tetrathiafulvalene and X denotes inorganic mono-valent anion . The ground states of the Mott insulators studied so far in these materials are antiferromagnets. The stage of the interacting spins are quasi two-dimensional square lattice or anisotropic triangular lattice with the nearest neighbor transfer $`t`$ and the second-nearest neighbor transfer $`t^{}`$. If the lattice is close to isotropic triangle ($`t^{}/t`$ $``$ 1), however, the geometrical frustration gets to work significantly against the long-range magnetic ordering (LRMO), and a spin liquid state without symmetry breaking, which attracts great interest as an exotic state, can emerge .

In the case of $`\kappa `$-(ET)2X, dimerization of a face-to-face ET pair is strong enough to treat the dimer as an unit \[Fig. 1(a)\], and the system can be effectively described by Hubbard model on an anisotropic triangular lattice \[Fig. 1(b)\] with a half-filled conduction band . The effective transfer integrals between the dimers are given as $`t=(|t_\mathrm{p}|+|t_\mathrm{q}|)/2`$ and $`t^{}=t_{\mathrm{b2}}/2`$, respectively, where $`t_\mathrm{p}`$, $`t_\mathrm{q}`$ and $`t_{\mathrm{b2}}`$ are transfer integrals shown in Fig.1(a) and evaluated with the extended Hückel method and the tight-binding approximation. Among the $`\kappa `$-(ET)2X family, a Mott insulator $`\kappa `$-(ET)2Cu2(CN)3  is unique in that the ratio of transfer integrals is almost unity ($`t^{}/t`$ = 1.06) , suggesting that the $`S`$ = 1/2 nearly isotropic triangular lattice is realized and it can be a promising candidate of the spin liquid insulator. Actually, the EPR measurement has shown no signature of the antiferromagnetic (AF) transition down to 1.7 K , although the nature of the spin state is still unknown. It is in sharp contrast to another Mott insulator $`\kappa `$-(ET)2Cu\[N(CN)2\]Cl with $`t^{}/t`$ $``$ 0.75, which exhibits the AF transition at $`T_\mathrm{N}`$ = 27 K at ambient pressure  and the superconducting transition at $`T_\mathrm{C}`$ = 12.8 K under pressure . It is also noted that moderate hydrostatic pressure induces superconductivity in $`\kappa `$-(ET)2Cu2(CN)3 with $`T_\mathrm{C}`$ of 3.9 K .

In this letter, we report the magnetic properties of $`\kappa `$-(ET)2Cu2(CN)3 revealed by the 1H NMR and the static susceptibility measurements. We have observed no LRMO down to 32 mK well below the exchange constant $`J`$ = 250 K estimated from the magnetic susceptibility at ambient pressure and $`T_\mathrm{C}`$ under soft pressure. These results strongly suggest that a quantum spin liquid state is likely realized in the neighborhood of the superconducting phase.

The single crystals of $`\kappa `$-(ET)2Cu2(CN)3 were prepared by the standard electrochemical method . The magnetic susceptibility was measured for a polycrystalline sample in a temperature range from 1.9 K to 298 K at 0.32 T. The 1H NMR experiments were performed for a polycrystalline sample in a temperature range of 1.4 - 200 K at a field of 3.9 T and for a single crystal weighing 76 $`\mu `$g in a range of 32 mK - 36 K at 2.2 T applied normal to the conducting plane. The latter measurements were performed using the dilution refrigerator of the top-loading type with the crystal soaked to the 3He-4He mixture. The absence of Cu2+ impurity ($`<0.01\%`$) was confirmed by EPR before the 1H NMR measurement. The NMR spectra were obtained by the fast Fourier transformation of the quadrature-detected echo signals. The relaxation curves of nuclear magnetization were obtained from the recovery of the echo intensity following saturation comb pulses and the solid-echo pulse sequence, $`(\pi /2)_\mathrm{x}(\pi /2)_\mathrm{y}`$.

Temperature dependence of the static susceptibility, $`\chi `$, of $`\kappa `$-(ET)2Cu2(CN)3 is shown in Fig. 2, where the core diamagnetic contribution of - 4.37 $`\times `$ 10-4 emu/mol is already subtracted. With decreasing temperature, $`\chi `$ increases slightly and shows a very broad maximum around 70 K (5.4 $`\times `$ 10-4 emu/mol). Below 50 K, $`\chi `$ starts to decrease rapidly, but remains to be paramagnetic even at 1.9 K (2.9 $`\times `$ 10-4 emu/mol). The behavior is quite different from that of $`\kappa `$-(ET)2Cu\[N(CN)2\]Cl which shows a monotonous decrease with temperature and the weak-ferromagnetism below 27 K due to canting of the AF ordered spins . The temperature dependence of $`\chi `$ for $`\kappa `$-(ET)2Cu2(CN)3 is fitted to the high-temperature series expansion of spin $`S`$ = 1/2 triangular lattice Heisenberg model  as shown in Fig. 2, where the \[6/6\] and \[7/7\] Pad$`\stackrel{´}{e}`$ approximants are adopted with $`J`$ = 250 K. This model was successful in explaining $`\chi `$ of another organic triangular lattice system . The peak temperature is much lower than the $`J`$ value, suggesting that the strong spin frustration suppresses the development of the short-range spin correlations. The difference between the experimental result and the Heisenberg model may be partially attributed to the weak spin localization in the present system situated in the vicinity of the Mott transition.

Figure 3 shows the temperature dependence of the 1H NMR spectra of a single crystal of $`\kappa `$-(ET)2Cu2(CN)3 along with the previous result of $`\kappa `$-(ET)2Cu\[N(CN)2\]Cl for comparison . The width and the shape of the spectra of the both salts above 30 K represent typical nuclear dipole interactions between the protons in the ethylene groups of ET molecules. Since the shape of the spectra is sensitive to the direction of the external static magnetic field, the difference of the spectra between the two salts at high temperatures is explained by the difference in the orientation of ET molecules against the applied field and does not matter. A remarkable difference in the shape of the spectra between the two salts was observed at low temperatures. The spectra of $`\kappa `$-(ET)2Cu\[N(CN)2\]Cl clearly split below 27 K and the splitting width reaches $`\pm `$ 80 kHz, reflecting the commensurate AF ordering  with a magnetic moment of 0.45$`\mu _\mathrm{B}`$ per an ET dimer . On the other hand, the spectra of $`\kappa `$-(ET)2Cu2(CN)3 show neither distinct broadening nor split down to 32 mK. The result indicates that no LRMO exists in $`\kappa `$-(ET)2Cu2(CN)3 at least down to 32 mK, which is four-orders of magnitude below the $`J`$ value of 250 K. The fact strongly suggests the realization of the quantum-disordered spin liquid state in $`\kappa `$-(ET)2Cu2(CN)3 due the strong spin frustration of the nearly isotropic triangular lattice. Taking a closer look at the data, the full width of the spectra at the half-maximum intensity shows a slight broadening of $`\pm `$ 2 kHz with decreasing temperature from 4 K to 1 K. It may originate from the random dipole field of a small amount of magnetic impurity or the intrinsic $`T_2`$-broadening as was observed in the triangular lattice compound, LiNiO2 , where $`T_2`$ is the spin-spin relaxation time. The magnetic moment, if any below 4 K, is estimated as less than 0.01$`\mu _\mathrm{B}`$ per an ET dimer with reference to the moment/shift ratio observed in $`\kappa `$-(ET)2Cu\[N(CN)2\]Cl.

The nuclear spin-lattice relaxation rate, $`T_1^1`$, of $`\kappa `$-(ET)2Cu2(CN)3 is shown in Fig.4 as a function of temperature together with that of $`\kappa `$-(ET)2Cu\[N(CN)2\]Cl . An enhancement of $`T_1^1`$ above 150 K is a motional contribution due to the thermally activated vibration of the ethylene groups. The motional contribution almost dies away around 150 K, below which the relaxation is electronic in origin. From 150 K to 50 K, $`T_1^1`$ behaves nearly temperature-independent. The values of $`T_1^1`$ in this region are more than twice as large as those of $`\kappa `$-(ET)2Cu\[N(CN)2\]Cl.

Below 50 K, $`T_1^1`$ of $`\kappa `$-(ET)2Cu2(CN)3 decreases with temperature down to 4 K in a similar manner to $`\chi `$. It is seen that there is no difference between the polycrystalline and single crystal data in the overlapping temperature range of 1.4 K-36 K. This temperature dependence markedly contrasts with that of $`\kappa `$-(ET)2Cu\[N(CN)2\]Cl having a sharp peak at 27 K, which is characteristic of the magnetic transition. Since $`\chi `$ and $`T_1^1`$ measure the $`𝐤`$ = $`\mathrm{𝟎}`$ uniform component and the summation of the spin fluctuations in the $`𝐤`$-space, respectively, the results of $`\chi `$ and $`T_1^1`$ suggest that the spin excitations are suppressed below 50 K over the $`𝐤`$-space. Below 4 K, however, $`T_1^1`$ of $`\kappa `$-(ET)2Cu2(CN)3 turns to increase and shows a broad peak around 1 K as shown in the inset in Fig. 4. It is noted that $`\chi `$ has no appreciable anomaly around 4 K, where $`T_1^1`$ shows an upturn. The broad peak is considered to reflect the characteristic structure in the spin excitation spectrum of quantum liquid with slow spin dynamics.

Below about 0.4 K the relaxation curve starts to bend gradually and fits to a sum of two exponential functions with comparable fractions. The temperature dependences of the two components of $`T_1^1`$ are proportional to $``$ $`T^2`$ and $``$ $`T`$. It means that the two kinds of proton sites with different $`T_1`$ are separated in a macroscopic scale but not in a molecular scale, because the $`T_1`$ distribution in the molecular scale would be averaged by the $`T_2`$ process during such a slow spin-lattice relaxation as in the present case ($`T_1`$ $``$ $`10^2`$ sec and $`10^4`$ sec at the lowest temperature). It is unlikely that LRMO or spin glass transition occurs below 0.4 K, since $`T_1^1`$ has no critical behavior above 0.4 K and the NMR spectra show no broadening below 1 K. Actually, the recent $`\mu `$SR experiment also shows no internal magnetic field down to 20 mK . Taking account that the highly degenerate quantum state on the triangular lattice is likely sensitive to randomness , crystal imperfections or dilute impurity moments may induce some secondary phase with different spin dynamics from the primary phase. It is noted that the inhomogeneous NMR relaxation like the present observation is also encountered in an inorganic frustrated spin system with kagom$`\stackrel{´}{e}`$ lattice . In general, the spin liquid state is discussed to have a finite spin excitation gap . In such a case, $`T_1^1`$ should fall exponentially with lowering temperature. In the present case, however, $`T_1^1`$’s follow power laws at low temperatures, indicating that the ground state has low-lying spin excitations of gapless nature.

The ground state of the $`S`$ = 1/2 triangular lattice Heisenberg model has been intensively studied  since Anderson proposed the spin liquid state . Now, there is an accepted consensus that the ground state of the isotropic triangular lattice is the $`120^{}`$ spiral ordered state. The quantum-disordered state is suggested to appear when the triangular lattice becomes anisotropic , which is, in fact, realized in Cs2CuCl4 ($`J^{}/J`$ $``$ 3) under high magnetic fields . On the other hand, the path integral renormalization group analysis of the $`\mathrm{𝐻𝑢𝑏𝑏𝑎𝑟𝑑}`$ model has predicted that non-magnetic insulating state appears in a restricted region of the $`U/t`$ vs. $`t^{}/t`$ plane with $`\mathrm{𝑚𝑜𝑑𝑒𝑟𝑎𝑡𝑒}`$ values of $`U/t`$ exceeding the critical value of the Mott transition and the region is widen as $`t^{}/t`$ approaches unity . Here $`U`$ represents the effective on-site Coulomb repulsive energy. The band structure calculation suggests that $`\kappa `$-(ET)2Cu2(CN)3 ($`U/t`$ = 8.2, $`t^{}/t`$ = 1.06) is just located in the predicted non-magnetic region. It is interesting that the frustrated Hubbard ladder model predicts the similar phase diagram in the $`U/t`$ vs. $`t^{}/t`$ plane . These theoretical works imply why the promising candidates of the spin liquid phase are realized on the nearly isotropic triangular lattice in organics, where $`U/t`$ is usually not so large. Actually, the fact that $`\kappa `$-(ET)2Cu2(CN)3 undergoes the Mott transition under soft hydrostatic pressure  indicates the marginal $`U/t`$ at ambient pressure.

Finally, it should be reminded that the superconducting phase appears in $`\kappa `$-(ET)2Cu2(CN)3 with the maximum $`T_\mathrm{C}`$ of 3.9 K under moderate hydrostatic pressure. To our knowledge, this is the first example of Mott insulator which shows no LRMO well below the superconducting transition appearing under pressure or carrier doping. The superconducting and metallic phases emerging from the spin liquid insulator can have novel aspects unseen in the high-$`T_\mathrm{C}`$ oxides and the other organic analogues  where the $`d`$-wave superconductors and the pseudo-gapped metals emerge from the AF insulators.

In conclusion, through the 1H NMR study on the Mott insulator $`\kappa `$-(ET)2Cu2(CN)3 with nearly isotropic triangular lattice, we found the evidences for the absence of LRMO down to 32 mK, despite of the large AF interaction of hundreds Kelvin. The result is quite different from the other Mott insulators such as $`\kappa `$-(ET)2Cu\[N(CN)2\]Cl and indicates that the spin liquid state is realized in the proximity of the superconducting phase under pressure.

We thank M. Imada, H. Fukuyama, N. Nagaosa, Y. Kitaoka and K. Yoshimura for enlightening discussions. This work was supported by NEDO and Grant-in-Aids for COE Researches on ”Elements Science” and ”Phase Control in Spin-Charge-Photon Coupled Systems” from the Ministry of Education, Science, Sports and Culture of Japan, and for Scientific Research (No. 14204033) by JSPS.