text:
# Fitting inverse power-law quintessence models using the SNAP satellite

## I Introduction

Recent high precision measurements on type Ia supernovae (SNIa), the cosmic microwave background (CMB) and rich galaxy clusters indicate that our Universe is well described by a flat Friedmann-Robertson-Walker (FRW) model with mass energy density $`\mathrm{\Omega }_m0.3`$ and dark energy density $`\mathrm{\Omega }_d0.7`$ sc . However, our knowledge of the nature of the dark energy is still limited, amounting to the facts that it is smooth on small scales and has negative pressure, therefore causing the Universe to accelerate. The most famous dark energy model which meets these two requirements is vacuum energy due to the cosmological constant $`\mathrm{\Lambda }`$, but equally well-known are the many problems associated with its introduction ca . A fairly recent alternative to $`\mathrm{\Lambda }`$ is quintessence, which resembles inflation in that it introduces a new scalar field $`Q`$ to account for the dark energy. Consequently, the equation-of-state parameter $`w_Q=p_Q/\rho _Q`$ is in general time-varying, whereas $`w_\mathrm{\Lambda }=1`$ always. At the present epoch, the field sits still or rolls slowly down its potential which results in a negative equation of state, i.e. negative pressure. A key feature of many quintessence models is that the equations of motion have attractor-like solutions, which ensures that a wide range of initial conditions give the same late-time evolution of the field. Although this behaviour solves one of the fine-tuning problems of the cosmological constant, the tuning of initial conditions, it does not answer the question why $`\mathrm{\Omega }_m\mathrm{\Omega }_d`$ today we .

The prospects of using the proposed SuperNova/Acceleration Probe (SNAP) sn , a two-meter satellite telescope dedicated to the search and follow-up of supernovae, as a tool to probe the nature of dark energy has been examined in several papers (see ma ; ch ; as ; hu ; go ; wa ; ge  and references therein). For example, Goliath et al. show that given an independent high-precision measurement of $`\mathrm{\Omega }_m`$, SNAP can constrain the parameters of a linear equation of state $`w_Q(z)=w_Q^{(0)}+w_Q^{(1)}z`$ to within $`\pm 0.04`$ and $`{}_{0.17}{}^{}{}_{}{}^{+0.15}`$ respectively at the one-sigma level, assuming a flat Universe. Moreover, Weller & Albrecht conclude that SNAP will be able to distinguish some quintessence models from a pure cosmological constant. In this paper, we investigate the possibility to differentiate between different parameters in one and the same potential. As our data we will use simulated SNIa magnitude-redshift measurements corresponding to one year of SNAP data and 300 events from low-$`z`$ supernova searches such as the SNfactory al .

One of the most common quintessence models in the literature is the simple inverse power-law potential introduced by Ratra and Peebles ra  and reanalysed by Steinhardt et al. st ,

$$V=\frac{M^{4+\alpha }}{Q^\alpha }.$$
(1)
Here $`M`$ is a mass parameter which is fine-tuned to give the right $`\mathrm{\Omega }_d`$ today when $`Q`$ is of the order of unity in Planck units st . The exponent $`\alpha `$ is the parameter we want to estimate. It determines the value of $`w_Q`$ today, with smaller $`\alpha `$ giving larger negative $`w_Q`$. In the limit $`\alpha 0`$ we retrieve the cosmological constant with $`\rho _\mathrm{\Lambda }=M^4`$. Although there is some theoretical motivation for such a potential from supersymmetric QCD (see nu  and references therein), the main reason for its introduction is phenomenological. In addition to the attractor-like solutions mentioned above, potentials of this type produce an equation-of-state parameter $`w_Q`$ which automatically decreases to a negative value at the onset of matter domination. Since the energy density of any component evolves as $`\rho _ia^{3(1+w_i)}`$ ($`a`$ being the scale factor), this means that while quintessence starts out as a subdominant contribution, it will eventually come to dominate the Universe.

## II Method

### II.1 Basic equations

We assume a spatially flat FRW Universe with zero cosmological constant and set the Planck mass to unity. For a homogeneous and minimally coupled scalar field, the equations of motion are then given by

$`\ddot{Q}+3H\dot{Q}+V^{}(Q)=0,`$ (2a)
$`H^2={\displaystyle \frac{8\pi }{3}}(\rho _Q+\rho _B),`$ (2b)
where $`H`$ is the Hubble parameter, $`\rho _B`$ is the background energy density and dot and prime represent differentiation with respect to time and $`Q`$ respectively. These equations can be solved numerically for the redshift dependence of the equation of state parameter

$$w_Q=\frac{\frac{1}{2}\dot{Q}^2V}{\frac{1}{2}\dot{Q}^2+V},$$
(3)
independently of the value of the Hubble constant $`H_0`$.

The apparent magnitude $`m`$ of a supernova is $`w_Q`$-dependent through the luminosity distance $`d_L`$,

$$m=+5\mathrm{log}(H_0d_L).$$
(4)
Here $``$ is a constant which depends on $`H_0`$ and the absolute magnitude of the supernova which we assume not to evolve with redshift. The second term however, is $`H_0`$-independent and is given by

$`H_0d_L(z)`$ $`=`$ $`(1+z)\times `$ (5)
$`\times `$ $`{\displaystyle _0^z}𝑑z^{}\left[\mathrm{\Omega }_m(1+z^{})^3+\mathrm{\Omega }_Qf(z^{})\right]^{\frac{1}{2}},`$
$`f(z)`$ $`=`$ $`\mathrm{exp}\left(3{\displaystyle _0^z}𝑑z^{}{\displaystyle \frac{1+w(z^{})}{1+z^{}}}\right).`$ (6)
At low redshifts, $`H_0d_Lz`$ for any cosmology which means that low-$`z`$ events can be used to measure $``$ without any prior knowledge of the cosmological parameters in general and $`H_0`$ in particular. This is why $``$ is sometimes referred to as the Hubble-constant-free absolute magnitude.

### II.2 Simulating supernovae

We use the SuperNova Observation Calculator (SNOC) ar , a program package developed at Stockholm University, to make Monte Carlo simulations of magnitude-redshift datasets attainable with SNAP and other experiments. The fiducial FRW cosmology we use is parametrized by $`=3.4`$, $`\mathrm{\Omega }_m=0.3`$, $`\mathrm{\Omega }_Q=1\mathrm{\Omega }_m=0.7`$ and the inverse power-law exponent $`\alpha `$ an integer number in the range $`010`$ (with the value 0 corresponding to a cosmological constant).

SNAP is expected to observe $`2000`$ SNIa per year for three years at redshifts out to $`z=1.7`$ sn . To this sample we add 300 events at $`z<0.15`$ from future low-$`z`$ supernova searches such as the SNfactory. This is probably a conservative estimate of the amount of low redshift data available at the time of the SNAP launch in 2009. Figure 1 shows our simulated SNIa distribution for the combined experiments. The individual measurement error is assumed to be $`\sigma =0.15`$ mag, including the intrinsic spread of supernova magnitudes but ignoring systematic effects from e.g. gravitational lensing or dust.

### II.3 Fitting procedure

We want to fit our simulated magnitude-redshift measurements for $`\alpha `$ using the method of maximum likelihood. Since we have assumed a flat Universe, the other unknown parameters are $`\mathrm{\Omega }_m`$ and $``$. The best-fit values are then found by minimizing the negative log-likelihood function $``$:

$$=\frac{1}{2}\underset{i=1}{\overset{n}{}}\frac{\left[m(𝜽,z_i)m(𝜽_{\text{sim}},z_i)\right]^2}{\sigma ^2},$$
(7)
where $`𝜽=(\alpha ,\mathrm{\Omega }_m,)`$ and subscript sim means simulated values. Note that additive terms which only result in a shift in $``$ have been dropped in the above expression.

The parameter ranges we consider are $`0\alpha 10.5`$, $`0.1\mathrm{\Omega }_m0.6`$ and $`100`$. In order to minimize $``$ numerically, we need to know $`m`$ and thus $`w_Q`$ for any given $`𝜽`$. Therefore we first solve the equations of motion (2) for the evolution of $`w_Q`$ using 165 different $`(\alpha ,\mathrm{\Omega }_m)`$ combinations in the above ranges and then use linear interpolation to find $`w_Q`$ for *any* combination of $`\alpha `$ and $`\mathrm{\Omega }_m`$. We will display our results using confidence regions in the $`(\alpha ,\mathrm{\Omega }_m)`$ plane.

## III Confidence regions

### III.1 No priors

In this section we assume no prior knowledge of $``$ nor $`\mathrm{\Omega }_m`$. This means that for each grid point in the $`(\alpha ,\mathrm{\Omega }_m)`$ plane, we find the value of $``$ which minimizes the negative log-likelihood function. Naturally, since we are not trying to estimate $``$, this value is of no importance to us.

Figure 2 shows 68% confidence regions with one year of SNAP data. Different contours correspond to the fiducial cosmology with $`0\alpha 10`$. Due to the strong correlation between $`\alpha `$ and $`\mathrm{\Omega }_m`$, it is practically impossible to distinguish between different integer $`\alpha `$ models. The plotted confidence regions are forced to be centered on the true values of the fiducial cosmology, but that will most certainly not be the case for the real confidence region from only one experiment. However, the size and shape of the region will remain approximately the same which means that the region for any $`\alpha 0`$ may drift to cover almost the entire plane. For $`\alpha 2`$, we can still estimate $`\alpha `$ to better than $`{}_{1.4}{}^{}{}_{}{}^{+2.9}`$ at the one-parameter, one-sigma level. In the case of a cosmological constant and a measured value centered on $`\alpha =0`$, we can conclude that $`\alpha 0.9`$ at the one-parameter, one-sigma level.

Combining SNAP with e.g. the SNfactory reduces the error contours somewhat as shown in figure 3. The reason for this was given above; adding low-$`z`$ supernovae corresponds to prior knowledge of $``$, something which will become evident later when we assume exact knowledge of $``$. For $`\alpha 2`$, we can now estimate $`\alpha `$ to better than $`{}_{1.2}{}^{}{}_{}{}^{+2.2}`$ at the one-parameter, one-sigma level. In the case of a cosmological constant and a measured value centered on $`\alpha =0`$, we find $`\alpha 0.6`$ at the one-parameter, one-sigma level. However, to break the degeneracy in parameter space we need an independent assesment of $`\mathrm{\Omega }_m`$.

### III.2 Priors on $`\mathrm{\Omega }_m`$ and $``$

Our assumption of no prior knowledge of $`\mathrm{\Omega }_m`$ is actually unrealistic, especially since we already assume that the Universe is flat, thereby leaning heavily on the latest results from CMB measurements. These same results, as well as independent observations of the evolution of the number density of galaxy rich clusters and mass estimates of galaxy clusters, all favour a low mass Universe. However, we must be certain that these measurements really are independent of $`w_Q`$ before using them to invoke prior knowledge of $`\mathrm{\Omega }_m`$. In ge , Gerke & Efstathiou give a brief summary of present and future experiments which may resolve this issue and conclude that at the time of the SNAP launch, $`w_Q`$-independent measurements of $`\mathrm{\Omega }_m`$ corresponding to a Gaussian prior knowledge with a spread of $`\sigma _{\mathrm{\Omega }_m}=0.05`$ may actually be a conservative expectation, whereas $`\sigma _{\mathrm{\Omega }_m}=0.015`$ could be considered optimistic. We note that a recent analysis of 2dF data already gives $`\mathrm{\Omega }_m=0.27\pm 0.06`$ ve .

The result of imposing these priors respectively is shown in figures 4 and 5. With $`\sigma _{\mathrm{\Omega }_m}=0.05`$, we can determine $`\alpha `$ to better than $`{}_{1.3}{}^{}{}_{}{}^{+1.3}`$ at the one-parameter, one-sigma level for all $`\alpha `$. In the case of a cosmological constant and a measured value centered on $`\alpha =0`$, we can conclude that $`\alpha 1.2`$ at the one-parameter, three-sigma level. If we instead use the optimistic spread of $`\sigma _{\mathrm{\Omega }_m}=0.015`$, we can determine $`\alpha `$ to better than $`{}_{0.7}{}^{}{}_{}{}^{+0.6}`$ at the one-parameter, one-sigma level for all $`\alpha `$ and in the case of a cosmological constant and a measured value centered on $`\alpha =0`$, we can conclude that $`\alpha 0.6`$ at the one-parameter, three-sigma level.

Finally, we have performed the same analysis assuming exact knowledge of $``$. This scenario is admittedly utopian but it serves to illustrate the full potential of the SNAP satellite when combined with other experiments. Moreover, there are plans for future experiments which could provide values of $``$ with a extraordinary precision. The ESA satellite Gaia for example, planned to be launched before 2012, is expected to find roughly $`10^5`$ low-$`z`$ supernovae of all types within 4 years ga .

Figure 6 shows 68%, 95% and 99% confidence regions for $`(\alpha ,\mathrm{\Omega }_m)`$ assuming exact knowledge of $``$ and $`\sigma _{\mathrm{\Omega }_m}=0.015`$. It is clear that such a scenario would enable pinpoint precision in the determination of $`\alpha `$ and in the case of a cosmological constant the ability to rule out $`\alpha 1`$ at the 99% confidence level.

## IV Conclusions

We have investigated the possibility of using future SNIa observations to constrain the exponent $`\alpha `$ of the inverse power-law quintessence potential. We do not use any parametrization of the equation of state nor any of the “standard practices” which according to ma2  may result in substantial estimation errors. In spite of the outstanding redshift range and measurement precision of the SNAP satellite, as well as the relatively accurate determination of $``$ possible with e.g. the SNfactory, it is clear that an independent measurement of the mass energy density $`\mathrm{\Omega }_m`$ is needed in order to make any firm predictions of the value of $`\alpha `$.

However, armed with a Gaussian prior on $`\mathrm{\Omega }_m`$ with a spread of $`\sigma _{\mathrm{\Omega }_m}=0.05`$, we can determine $`\alpha `$ to better than $`{}_{1.3}{}^{}{}_{}{}^{+1.3}`$ at the one-parameter, one-sigma level for $`1\alpha 10`$. In the case of a cosmological constant and a measured value centered on $`\alpha =0`$, we can conclude that $`\alpha 1.2`$ at the one-parameter, one-sigma level. In order to take full advantage of the SNAP satellite’s capabilities, we would need an even more precise measurement of $``$ than possible with 300 low-$`z`$ SNIa. With such a measurement, the determination of $`\alpha `$ would be very accurate indeed.

One can argue that the inverse power-law potential is not the most favoured using current data because it does not provide low enough values of $`w_Q`$. Sticking to integer $`\alpha `$ one finds $`w_Q0.8`$ today, and values as high as $`\alpha =10`$ are already ruled out with present data. We have included them here to illustrate the method used and the possible accuracy of the SNAP satellite. In view of this, the most important aspect of this analysis is the ability to rule out the inverse power-law potential. As such we have shown that the method is effective and it is immediately generalizable to other potentials which mimic a cosmological constant for some choice of parameter(s). Our fitting procedure may also be used to rule out the inverse power-law potential in the case of other quintessence potentials. This is work in progress.

###### Acknowledgements.

We are greatful to Lars Bergström, Ariel Goobar, Edvard Mörtsell, Christian Walck and Nelson Nunes for helpful discussions.


format: text

text:
# Classification of 6–dimensional real Manin triples

## 1 Introduction

In recent years, the study of T–duality in string theory has led to discovery of Poisson–Lie T–dual sigma models. Klimčík and Ševera have found a procedure allowing to construct such models from a given Manin triple $`(𝒟,𝒢,\stackrel{~}{𝒢})`$ , i.e. a decomposition of a Lie algebra $`𝒟`$ into two maximally isotropic subalgebras $`𝒢,\stackrel{~}{𝒢}`$. The construction of the Poisson–Lie T–dual sigma models is described in  and . The models have target spaces in the Lie groups $`G`$ and $`\stackrel{~}{G}`$ and are defined by the Lagrangians

$$=E_{ij}(g)(g^1_{}g)^i(g^1_+g)^j$$
(1)
$$\stackrel{~}{}=\stackrel{~}{E}_{ij}(\stackrel{~}{g})(\stackrel{~}{g}^1_{}\stackrel{~}{g})^i(\stackrel{~}{g}^1_+\stackrel{~}{g})^j$$
(2)
where the matrices $`E(g)`$ and $`\stackrel{~}{E}(\stackrel{~}{g})`$ are constructed from a constant invertible matrix $`E(e)`$ by virtue of the adjoint representation of the group $`G`$ resp $`\stackrel{~}{G}`$ on $`𝒟`$. It implies that any pair of Poisson–Lie T–dual sigma models is given (up to the constant matrix $`E`$) by the corresponding Manin triple and that’s why it is interesting and useful to classify these structures.

One can easily see that the dimension of the Lie algebra $`𝒟`$ must be even. In the dimension two $`𝒟`$ must be abelian and there is just one Manin triple $`(𝒟,𝒢,\stackrel{~}{𝒢})(𝒟,\stackrel{~}{𝒢},𝒢)`$ where $`dim𝒢=dim\stackrel{~}{𝒢}=1`$. The classification of Manin triples for the four–dimensional Lie algebras together with the pairs of dual models was given in . In this paper we are going to classify the Manin triples of the 6–dimensional real Lie algebras.

Important steps in this direction were made in  where a list of possible maximally isotropic subalgebras of the 6–dimensional Lie algebras can be found. It turns out that the subalgebras don’t specify the Manin triple completely. For certain algebras there exist several rather different possible pairings, allowing to construct different Manin triples. In the present paper, we present a complete list of real 6–dimensional Manin triples, i.e. we give not only the possible subalgebras, but also the corresponding ad–invariant form (i.e we write dual bases of the algebras with respect to this form and their Lie brackets). The complex solvable Manin triples were classified in .

As we shall see Manin triples are equivalent to Lie bialgebras and the classification of the three–dimensional Lie bialgebras (i.e. six–dimensional Manin triples) was given in . Our classification was done independently without knowledge of . The consequent comparison proved that the results are identical even though we have started from a different description of the three–dimensional algebras and used a completely different method. It means that the present work can be considered as an independent check of  with the results expressed in a different form, namely as Manin triples.

In the following sections, we firstly recall the definitions of Manin triple, Drinfeld double and Lie bialgebra, then briefly explain the approach we have used to find all algebras of 6–dimensional Drinfeld doubles, and finally give a complete list of all 6–dimensional Manin triples.

## 2 Manin triples, Drinfeld doubles, Lie bialgebras

The Drinfeld double $`D`$ is defined as a Lie group such that its Lie algebra $`𝒟`$ equipped by a symmetric ad–invariant nondegenerate bilinear form $`.,.`$ can be decomposed into a pair of maximally isotropic subalgebras $`𝒢`$, $`\stackrel{~}{𝒢}`$ such that $`𝒟`$ as a vector space is the direct sum of $`𝒢`$ and $`\stackrel{~}{𝒢}`$. This ordered triple of algebras $`(𝒟,𝒢`$,$`\stackrel{~}{𝒢})`$ is called Manin triple.

One can see that the dimensions of the subalgebras are equal and that bases $`\{X_i\},\{\stackrel{~}{X}_i\}`$ in the subalgebras can be chosen so that

$$X_i,X_j=0,X_i,\stackrel{~}{X}^j=\stackrel{~}{X}^j,X_i=\delta _i^j,\stackrel{~}{X}^i,\stackrel{~}{X}^j=0.$$
(3)
This canonical form of the bracket is invariant with respect to the transformations

$$X_i^{}=X_kA_i^k,\stackrel{~}{X}^{}_{}{}^{}j=(A^1)_k^j\stackrel{~}{X}^k.$$
(4)
Due to the ad-invariance of $`.,.`$ the algebraic structure of $`𝒟`$ is

$$[X_i,X_j]=f_{ij}^{}{}_{}{}^{k}X_k,[\stackrel{~}{X}^i,\stackrel{~}{X}^j]=\stackrel{~}{f^{ij}}_k\stackrel{~}{X}^k,$$

$$[X_i,\stackrel{~}{X}^j]=f_{ki}^{}{}_{}{}^{j}\stackrel{~}{X}^k+\stackrel{~}{f^{jk}}_iX_k.$$
(5)
It is clear that to any Manin triple $`(𝒟,𝒢,\stackrel{~}{𝒢})`$ one can construct the dual one by interchanging $`𝒢\stackrel{~}{𝒢}`$, i.e. interchanging the structure constants $`f_{ij}^{}{}_{}{}^{k}\stackrel{~}{f^{ij}}_k`$. All properties of Lie algebras (the nontrivial being the Jacobi identities) remain to be satisfied. On the other hand for given Drinfeld double more than two Manin triples can exist.

One can rewrite the structure of a Manin triple also in another, equivalent, but for certain considerations more suitable, form of Lie bialgebra.

A Lie bialgebra is a Lie algebra $`g`$ equipped also by a Lie cobracket111Summation index is suppressed $`\delta :ggg:\delta (x)=x_{[1]}x_{[2]}`$ such that

$`{\displaystyle x_{[1]}x_{[2]}}`$ $`=`$ $`{\displaystyle x_{[2]}x_{[1]}},`$ (6)
$`(id\delta )\delta (x)`$ $`+`$ $`\mathrm{cyclic}\mathrm{permutations}\mathrm{of}\mathrm{tensor}\mathrm{indices}=0,`$ (7)
$`\delta ([x,y])`$ $`=`$ $`{\displaystyle [x,y_{[1]}]y_{[2]}}+y_{[1]}[x,y_{[2]}]`$ (8)
$``$ $`[y,x_{[1]}]x_{[2]}x_{[1]}[y,x_{[2]}]`$
(for detailed account on Lie bialgebras see e.g.  or , Chapter 8).

The correspondence between a Manin triple and a Lie bialgebra can now be formulated in the following way. Because both subalgebras $`𝒢`$, $`\stackrel{~}{𝒢}`$ of the Manin triple are of the same dimension and are connected by nondegenerate pairing, it is natural to consider $`\stackrel{~}{𝒢}`$ as a dual $`𝒢^{}`$ to $`𝒢`$ and to use the Lie bracket in $`\stackrel{~}{𝒢}`$ to define the Lie cobracket in $`𝒢`$; $`\delta (x)`$ is given by $`\delta (x),\stackrel{~}{y}\stackrel{~}{z}=x,[\stackrel{~}{y},\stackrel{~}{z}],`$ $`\stackrel{~}{y},\stackrel{~}{z}𝒢^{}`$, i.e. $`\delta (X_i)=\stackrel{~}{f_i^{jk}}X_jX_k`$. The Jacobi identities in $`\stackrel{~}{𝒢}`$

$$\stackrel{~}{f_m^{kl}}\stackrel{~}{f_l^{ij}}+\stackrel{~}{f_m^{il}}\stackrel{~}{f_l^{jk}}+\stackrel{~}{f_m^{jl}}\stackrel{~}{f_l^{ki}}=0$$
(9)
are then equivalent to the property of cobracket (7) and the $`\stackrel{~}{𝒢}`$–component of the mixed Jacobi identities 222The Jacobi identities $`[X_i,[\stackrel{~}{X}^j,\stackrel{~}{X}^k]]+\mathrm{cyclic}=0`$ lead to both (10) (terms proportional to $`\stackrel{~}{X}^l`$) and (9) (terms proportional to $`X_l`$).

$$\stackrel{~}{f^{jk}}_lf_{mi}^{}{}_{}{}^{l}+\stackrel{~}{f^{kl}}_mf_{li}^{}{}_{}{}^{j}+\stackrel{~}{f^{jl}}_if_{lm}^{}{}_{}{}^{k}+\stackrel{~}{f^{jl}}_mf_{il}^{}{}_{}{}^{k}+\stackrel{~}{f^{kl}}_if_{lm}^{}{}_{}{}^{j}=0$$
(10)
are equivalent to (8).

From now on, we will use the formulation in terms of Manin triples, Lie bialgebra formulation of all results can be easily derived from it. We also consider only algebraic structure, the Drinfeld doubles as the Lie groups can be obtained in principle by means of exponential map and usual theorems about relation between Lie groups and Lie algebras apply, e.g. there is a one to one correspondence between (finite–dimensional) Lie algebras and connected and simply connected Lie groups. The group structure of the Drinfeld double can be deduced e.g. by taking matrix exponential of adjoint representation of its algebra.

## 3 Method of classification

In this section we present the approach we have used to find all 6–dimensional Manin triples, i.e. 3–dimensional Lie bialgebras.

Starting point for our computations is the well known classification of 3–dimensional real Lie algebras (see e.g.  or ). Non–isomorphic Lie algebras are written in 11 classes, traditionally known as Bianchi algebras. Their commutation relations are:

$$[X_1,X_2]=aX_2+n_3X_3,[X_2,X_3]=n_1X_1,[X_3,X_1]=n_2X_2+aX_3,$$
(11)
where the parameters $`a,n_1,n_2,n_3`$ have the following values

| Class | $`a`$ | $`n_1`$ | $`n_2`$ | $`n_3`$ |
| --- | --- | --- | --- | --- |
| $`I`$ | 0 | 0 | 0 | 0 |
| $`II`$ | 0 | 1 | 0 | 0 |
| $`VII_0`$ | 0 | 1 | 1 | 0 |
| $`VI_0`$ | 0 | 1 | -1 | 0 |
| $`IX`$ | 0 | 1 | 1 | 1 |
| $`VIII`$ | 0 | 1 | 1 | -1 |
| $`V`$ | 1 | 0 | 0 | 0 |
| $`IV`$ | 1 | 0 | 0 | 1 |
| $`VII_a(a>0)`$ | $`a`$ | 0 | 1 | 1 |
| $`III`$ | 1 | 0 | 1 | -1 |
| $`VI_a(a>0,a1)`$ | $`a`$ | 0 | 1 | -1 |

Therefore the 1st subalgebra $`𝒢`$ of the Manin triple $`𝒟`$ must be one of the Bianchi algebras given above and we can choose its basis so that the Lie brackets are of the form (11). In the 2nd subalgebra $`\stackrel{~}{𝒢}`$ we choose the dual basis $`\stackrel{~}{X}^i`$ so that (3) holds, and treat nine independent components of structure coefficients $`\stackrel{~}{f}_{}^{ij}{}_{k}{}^{}`$ of the 2nd subalgebra $`\stackrel{~}{𝒢}`$ in the basis $`\stackrel{~}{X}^i`$ as unknowns. We cannot assume that the $`\stackrel{~}{f}_{}^{ij}{}_{k}{}^{}`$ are of the form (11) as well because it can be incompatible with (3). Then we solve the mixed Jacobi identities (10) (these relations form a system of linear equations in $`\stackrel{~}{f}_{}^{ij}{}_{k}{}^{}`$) and the Jacobi identities for the dual algebra (9) (i.e. quadratic in $`\stackrel{~}{f}_{}^{ij}{}_{k}{}^{}`$).

As a result, we have found all structure coefficients of $`\stackrel{~}{𝒢}`$ consistent with the definition of Manin triple and the next step was to determine the Bianchi classes of obtained algebras $`\stackrel{~}{𝒢}`$. Finally we have found the the non–isomorphic Manin triples by considering Manin triples connected by the transformations (4) (i.e. change of basis in $`𝒢`$ accompanied by the dual change of basis in $`\stackrel{~}{𝒢}`$ with respect to $`,`$) as equivalent and choosing one representant in each equivalence class.

In computations computer algebra systems Maple V and Mathematica 4 were independently used for manipulating expressions and solving sets of linear and quadratic equations, their results were checked one against the other.

Before listing our results, we shall give an example showing the progress of computation in some detail.

Example: Let us consider the algebra $`VIII`$, i.e. $`𝒢=sl(2,\mathrm{})`$.

$$[X_1,X_2]=X_3,[X_2,X_3]=X_1,[X_3,X_1]=X_2.$$

When one solves the mixed Jacobi identities (10), he finds that the 2nd subalgebra must have the form

$$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=\alpha \stackrel{~}{X}^1+\beta \stackrel{~}{X}^2,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\gamma \stackrel{~}{X}^2+\alpha \stackrel{~}{X}^3,[\stackrel{~}{X}^3,\stackrel{~}{X}^2]=\gamma \stackrel{~}{X}^1\beta \stackrel{~}{X}^3.$$

The Jacobi identities in the 2nd subalgebra (9) in this case don’t impose any further condition on the structure constants $`\stackrel{~}{f^{ij}}_k`$, i.e. we have already found the structure of all possible 2nd subalgebras $`\stackrel{~}{𝒢}`$ in the Manin triple.

Next we find the Bianchi forms of $`\stackrel{~}{𝒢}`$. It turns out that the 2nd algebra is of the Bianchi type $`I`$ ($`\stackrel{~}{f_k^{ij}}=0`$) if $`\alpha =\beta =\gamma =0`$ and of type $`V`$ otherwise.

Then we find values of $`\stackrel{~}{f^{ij}}_k`$ that allow transformation (4) leading to the rescaled Bianchi form $`V`$ of the 2nd subalgebra $`\stackrel{~}{𝒢}`$ and leaving the Bianchi form of the 1st subalgebra $`sl(2,\mathrm{})`$ invariant. This is possible only for

$$\alpha ^2+\beta ^2\gamma ^2>0$$

(for $`\alpha ^2+\beta ^2\gamma ^2<0`$ the transformation matrix would be complex, not real, for $`\alpha ^2+\beta ^2\gamma ^2=0`$ it would be singular). Therefore we have in the case $`\alpha ^2+\beta ^2\gamma ^2>0`$ a one–parametric set of non–equivalent Manin triples

$$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=b\stackrel{~}{X}^2,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=b\stackrel{~}{X}^3,b>0$$

and we must find representants of remaining classes of possible Manin triples. We choose the forms

$$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=b\stackrel{~}{X}^2,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=b\stackrel{~}{X}^1,b>0$$

for $`\alpha ^2+\beta ^2\gamma ^2<0`$ and

$$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=\stackrel{~}{X}^2,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\stackrel{~}{X}^2,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=(\stackrel{~}{X}^1+\stackrel{~}{X}^3)$$

for $`\alpha ^2+\beta ^2\gamma ^2=0,\alpha 0\beta 0\gamma 0`$ and easily verify that every possible 2nd subalgebra $`\stackrel{~}{𝒢}`$ can be taken to one of the given forms by transformation (4) which doesn’t change the structure constants of the 1st subalgebra $`𝒢=sl(2,\mathrm{})`$.

Details of computations for each Bianchi algebra are given in the Appendix.

## 4 Results: 6–dimensional Manin triples

The forms of non–equivalent Manin triples were choosen according to the following criteria: The 1st subalgebra is in the Bianchi form, the 2nd is in the form closest to Bianchi, i.e. Bianchi form if possible, or the structure constants are multiple of the Bianchi ones, or form a permution of the Bianchi ones, or, if neither is possible, are choosen to be as many zeros and small integers as possible.

In order to shorten the list, we have not explicitly written out the structure of algebras that can be found by the duality transform $`𝒢\stackrel{~}{𝒢}`$ from the ones given in the list.

1. Dual algebras to Bianchi algebra $`IX`$:

$$[X_1,X_2]=X_3,[X_2,X_3]=X_1,[X_3,X_1]=X_2.$$

Dual algebras:

1. Bianchi algebra $`I`$

    $$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.$$
    2. Bianchi algebra $`V`$

    $$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=b\stackrel{~}{X}^2,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=b\stackrel{~}{X}^3,b>0.$$
2. Dual algebras to Bianchi algebra $`VIII`$:

$$[X_1,X_2]=X_3,[X_2,X_3]=X_1,[X_3,X_1]=X_2.$$

Dual algebras:

1. Bianchi algebra $`I`$

    $$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.$$
    2. Bianchi algebra $`V`$

    1. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=b\stackrel{~}{X}^2,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=b\stackrel{~}{X}^3,b>0.`$
        2. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=b\stackrel{~}{X}^2,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=b\stackrel{~}{X}^1,b>0.`$
        3. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=\stackrel{~}{X}^2,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\stackrel{~}{X}^2,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=(\stackrel{~}{X}^1+\stackrel{~}{X}^3).`$
3. Dual algebras to Bianchi algebra $`VII_a`$:

$$[X_1,X_2]=aX_2+X_3,[X_2,X_3]=0,[X_3,X_1]=X_2+aX_3,a>0.$$

Dual algebras:

1. Bianchi algebra $`I`$

    $$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.$$
    2. Bianchi algebra $`II`$

    1. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\stackrel{~}{X}^1,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.`$
        2. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\stackrel{~}{X}^1,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.`$
    3. Bianchi algebra $`VII_{1/a}`$

    $$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=b(\frac{1}{a}\stackrel{~}{X}^2+\stackrel{~}{X}^3),[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=b(\stackrel{~}{X}^2+\frac{1}{a}\stackrel{~}{X}^3),b\mathrm{}\{0\}.$$
4. Dual algebras to Bianchi algebra $`VII_0`$:

$$[X_1,X_2]=0,[X_2,X_3]=X_1,[X_3,X_1]=X_2.$$

Dual algebras:

1. Bianchi algebra $`I`$

    $$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.$$
    2. Bianchi algebra $`II`$

    1. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=\stackrel{~}{X}^3,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.`$
        2. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=\stackrel{~}{X}^3,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.`$
    3. Bianchi algebra $`IV`$

    $$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=b(\stackrel{~}{X}^2+\stackrel{~}{X}^3),[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=b\stackrel{~}{X}^3,b\mathrm{}\{0\}.$$
    4. Bianchi algebra $`V`$

    1. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=\stackrel{~}{X}^2,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=\stackrel{~}{X}^3,.`$
        2. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=b\stackrel{~}{X}^2,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=b\stackrel{~}{X}^1,b>0.`$
5. Dual algebras to Bianchi algebra $`VI_a`$:

$$[X_1,X_2]=aX_2X_3,[X_2,X_3]=0,[X_3,X_1]=X_2+aX_3,a>0,a1.$$

Dual algebras:

1. Bianchi algebra $`I`$

    $$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.$$
    2. Bianchi algebra $`II`$

    $$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\stackrel{~}{X}^1,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.$$
    3. Bianchi algebra $`VI_{1/a}`$

    1. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=b(\frac{1}{a}\stackrel{~}{X}^2+\stackrel{~}{X}^3),[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=b(\stackrel{~}{X}^2+\frac{1}{a}\stackrel{~}{X}^3),b\mathrm{}\{0\}.`$
        2. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=\stackrel{~}{X}^1,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\frac{a+1}{a1}(\stackrel{~}{X}^2+\stackrel{~}{X}^3),[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=\stackrel{~}{X}^1.`$
        3. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=\stackrel{~}{X}^1,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\frac{a1}{a+1}(\stackrel{~}{X}^2+\stackrel{~}{X}^3),[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=\stackrel{~}{X}^1.`$
6. Dual algebras to Bianchi algebra $`VI_0`$:

$$[X_1,X_2]=0,[X_2,X_3]=X_1,[X_3,X_1]=X_2.$$

Dual algebras:

1. Bianchi algebra $`I`$

    $$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.$$
    2. Bianchi algebra $`II`$

    $$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=\stackrel{~}{X}^3,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.$$
    3. Bianchi algebra $`IV`$

    1. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=b(\stackrel{~}{X}^2+\stackrel{~}{X}^3),[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=b\stackrel{~}{X}^3,b\mathrm{}\{0\}.`$
        2. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=(\stackrel{~}{X}^1+\stackrel{~}{X}^2+\stackrel{~}{X}^3),[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\stackrel{~}{X}^3,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=\stackrel{~}{X}^3.`$
    4. Bianchi algebra $`V`$

    1. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=\stackrel{~}{X}^2,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=\stackrel{~}{X}^3.`$
        2. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=\stackrel{~}{X}^1+\stackrel{~}{X}^2,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\stackrel{~}{X}^3,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=\stackrel{~}{X}^3.`$
        3. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\stackrel{~}{X}^2,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=\stackrel{~}{X}^1.`$
7. Dual algebras to Bianchi algebra $`V`$:

$$[X_1,X_2]=X_2,[X_2,X_3]=0,[X_3,X_1]=X_3.$$

Dual algebras:

1. Bianchi algebra $`I`$

    $$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.$$
    2. Bianchi algebra $`II`$

    1. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\stackrel{~}{X}^1,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.`$
        2. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=\stackrel{~}{X}^3,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.`$

and dual algebras ($`𝒢\stackrel{~}{𝒢}`$) to algebras given above for $`VI_0`$, $`VII_0`$, $`VIII`$, $`IX`$.
8. Dual algebras to Bianchi algebra $`IV`$:

$$[X_1,X_2]=X_2+X_3,[X_2,X_3]=0,[X_3,X_1]=X_3.$$

Dual algebras:

1. Bianchi algebra $`I`$

    $$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.$$
    2. Bianchi algebra $`II`$

    1. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\stackrel{~}{X}^1,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.`$
        2. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\stackrel{~}{X}^1,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.`$
        3. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=b\stackrel{~}{X}^2,b\mathrm{}\{0\}.`$

and dual algebras ($`𝒢\stackrel{~}{𝒢}`$) to algebras given above for $`VI_0`$, $`VII_0`$.
9. Dual algebras to Bianchi algebra $`III`$:

$$[X_1,X_2]=X_2X_3,[X_2,X_3]=0,[X_3,X_1]=X_2+X_3.$$

Dual algebras:

1. Bianchi algebra $`I`$

    $$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.$$
    2. Bianchi algebra $`II`$

    $$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\stackrel{~}{X}^1,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.$$
    3. Bianchi algebra $`III`$

    1. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=b(\stackrel{~}{X}^2+\stackrel{~}{X}^3),[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=b(\stackrel{~}{X}^2+\stackrel{~}{X}^3),b\mathrm{}\{0\}.`$
        2. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\stackrel{~}{X}^2+\stackrel{~}{X}^3,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.`$
        3. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=\stackrel{~}{X}^1,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=\stackrel{~}{X}^1.`$
10. Dual algebras to Bianchi algebra $`II`$:

$$[X_1,X_2]=0,[X_2,X_3]=X_1,[X_3,X_1]=0.$$

Dual algebras:

1. Bianchi algebra $`I`$

    $$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.$$
    2. Bianchi algebra $`II`$

    1. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=\stackrel{~}{X}^3,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.`$
        2. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=\stackrel{~}{X}^3,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=0,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.`$

and dual algebras ($`𝒢\stackrel{~}{𝒢}`$) to algebras given above for $`III`$, $`IV`$, $`VI_0`$, $`VI_a`$, $`VII_0`$, $`VII_a`$.
11. Dual algebras to Bianchi algebra $`I`$:

$$[X_1,X_2]=0,[X_2,X_3]=0,[X_3,X_1]=0.$$

Dual algebras: all Bianchi algebras (in their Bianchi forms)

## 5 Conclusions

We have classified 6–dimensional Manin triples or, equivalently, 3–dimensional Lie bialgebras. In computations computer algebra systems Maple V and Mathematica 4 were used for solving the sets of linear and quadratic equations that follow from the Jacobi identities and similarity transformations. The results were calculated independently in both systems and afterwards were checked one against the other. The complete list consists of 78 classes of Manin triples (if one considers dual Lie bialgebras equivalent, then the count is 44). An open problem that remains is detecting the Manin triples that belong to the same Drinfeld double or, in other words, the classification of the 6-dimensional Drinfeld doubles.

One of interesting results is the number of possible Lie bialgebra structures for the algebra $`VIII`$, i.e. $`sl(2,\mathrm{})`$. In this case there are up to rescaling 3 non–equivalent Manin triples. As mentioned in the Introduction, to every Manin triple correspond a pair of Poisson–Lie T–dual models. Therefore, there should exist 3 different pairs of non-abelian Poisson-Lie T-dual models for $`sl(2,\mathrm{})`$. Only one of them appeared in the literature so far . There is a natural question whether these models are equivalent (i.e. whether they correspond to the decomposition of one Drinfeld double) and if they lead after quantisation to the same quantum model.

## Appendix: Most general form of $`\stackrel{~}{𝒢}`$ of Manin triple with given $`𝒢`$

In this Appendix we present our computations in some detail. For each Bianchi algebra we give solutions of the mixed Jacobi identities (10), i.e. linear equations in $`\stackrel{~}{f}`$, the remaining non–trivial Jacobi identities in $`\stackrel{~}{𝒢}`$ (9), i.e. in general quadratic equations in $`\stackrel{~}{f}`$ and their solutions, in general depending on several parameters $`\alpha ,\beta ,\mathrm{}`$ Finally we specify values of parameters allowing transformation (4) of $`\stackrel{~}{𝒢}`$ into forms of $`\stackrel{~}{𝒢}`$ given in the list of non–isomorphic Manin triples.

* $`𝒢=IX`$
The mixed Jacobi identities (10) imply

$$\stackrel{~}{f^{23}}_3=\stackrel{~}{f^{12}}_1,\stackrel{~}{f^{23}}_2=\stackrel{~}{f^{13}}_1,\stackrel{~}{f^{13}}_3=\stackrel{~}{f^{12}}_2,\stackrel{~}{f^{23}}_1=0,\stackrel{~}{f^{12}}_3=0,\stackrel{~}{f^{13}}_2=0.$$

The Jacobi identities in $`\stackrel{~}{𝒢}`$ (9) in this case don’t impose any new condition. The general form of $`\stackrel{~}{𝒢}`$ is therefore

$$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=\alpha \stackrel{~}{X}^1+\beta \stackrel{~}{X}^2,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\gamma \stackrel{~}{X}^2\alpha \stackrel{~}{X}^3,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=\gamma \stackrel{~}{X}^1\beta \stackrel{~}{X}^3$$

$`\stackrel{~}{𝒢}`$ can be transformed into

+ Bianchi algebra $`I`$ in the standard form $`IX`$ (a) if $`\alpha =\beta =\gamma =0`$,
    + Bianchi algebra $`V`$ in the rescaled standard form $`IX`$ (b) with $`b=\sqrt{\alpha ^2+\beta ^2+\gamma ^2}`$ otherwise.
* $`𝒢=VIII`$
The mixed Jacobi identities (10) imply

$$\stackrel{~}{f^{12}}_1=\stackrel{~}{f^{23}}_3,\stackrel{~}{f^{13}}_1=\stackrel{~}{f^{23}}_2,\stackrel{~}{f^{12}}_2=\stackrel{~}{f^{13}}_3,\stackrel{~}{f^{23}}_1=0,\stackrel{~}{f^{13}}_2=0,\stackrel{~}{f^{12}}_3=0.$$

The Jacobi identities in $`\stackrel{~}{𝒢}`$ (9) in this case don’t impose any new condition. The general form of $`\stackrel{~}{𝒢}`$ is therefore

$$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=\alpha \stackrel{~}{X}^1+\beta \stackrel{~}{X}^2,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\gamma \stackrel{~}{X}^2+\alpha \stackrel{~}{X}^3,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=\gamma \stackrel{~}{X}^1\beta \stackrel{~}{X}^3.$$

$`\stackrel{~}{𝒢}`$ can be transformed into

+ Bianchi algebra $`I`$ in the standard form $`VIII`$ (a) if $`\alpha =\beta =\gamma =0`$,
    + Bianchi algebra $`V`$

    - in the rescaled standard form $`VIII`$ (b) i. with $`b=\sqrt{\alpha ^2+\beta ^2\gamma ^2}`$ if $`\alpha ^2+\beta ^2\gamma ^2>0`$,
        - in the form $`VIII`$ (b) ii. with $`b=\sqrt{(\alpha ^2+\beta ^2\gamma ^2)}`$ if $`\alpha ^2+\beta ^2\gamma ^2<0`$,
        - in the form $`VIII`$ (b) iii. if $`\alpha ^2+\beta ^2\gamma ^2=0`$, and $`\alpha 0\beta 0\gamma 0`$333In order to avoid abundant parentheses, logical conjuctions written in terms of symbols are considered with higher priority than that written by words and, or..
* $`𝒢=VII_a`$
The mixed Jacobi identities (10) imply

$$\stackrel{~}{f^{13}}_2=a\stackrel{~}{f^{13}}_3,\stackrel{~}{f^{12}}_3=a\stackrel{~}{f^{13}}_3,\stackrel{~}{f^{23}}_3=\frac{a^2\stackrel{~}{f^{23}}_2+a^2\stackrel{~}{f^{13}}_1\stackrel{~}{f^{23}}_2+\stackrel{~}{f^{13}}_1}{2a},$$

$$\stackrel{~}{f^{12}}_1=\frac{a^2\stackrel{~}{f^{23}}_2+a^2\stackrel{~}{f^{13}}_1+\stackrel{~}{f^{23}}_2\stackrel{~}{f^{13}}_1}{2a},\stackrel{~}{f^{12}}_2=\stackrel{~}{f^{13}}_3.$$

The Jacobi identities in $`\stackrel{~}{𝒢}`$ (9) reduce to

$$4a\stackrel{~}{f^{23}}_1\stackrel{~}{f^{13}}_3+(a\stackrel{~}{f^{23}}_2)^2+2a^2\stackrel{~}{f^{23}}_2\stackrel{~}{f^{13}}_1+(\stackrel{~}{f^{23}}_2)^22\stackrel{~}{f^{23}}_2\stackrel{~}{f^{13}}_1+(a\stackrel{~}{f^{13}}_1)^2+(\stackrel{~}{f^{13}}_1)^2=0.$$

The solutions of this equation give the following general forms of $`\stackrel{~}{𝒢}`$:

1. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]`$ $`=`$ $`{\displaystyle \frac{1}{2a}}(a^2\alpha +\beta a^2+\alpha \beta )\stackrel{~}{X}^1+\gamma \stackrel{~}{X}^2\gamma a\stackrel{~}{X}^3,`$
    $`[\stackrel{~}{X}^2,\stackrel{~}{X}^3]`$ $`=`$ $`{\displaystyle \frac{1}{4\gamma a}}(a^2\alpha ^2+2\alpha \beta a^2+\alpha ^22\alpha \beta +\beta ^2a^2+\beta ^2)\stackrel{~}{X}^1+\alpha \stackrel{~}{X}^2`$
    $`{\displaystyle \frac{1}{2a}}(a^2\alpha +\beta a^2\alpha +\beta )\stackrel{~}{X}^3,`$
    $`[\stackrel{~}{X}^3,\stackrel{~}{X}^1]`$ $`=`$ $`\beta \stackrel{~}{X}^1\gamma a\stackrel{~}{X}^2\gamma \stackrel{~}{X}^3.`$
    $`\stackrel{~}{𝒢}`$ can be transformed into

    + Bianchi algebra $`VII_{1/a}`$ in the rescaled standard form $`VII_a`$ (c) with $`b=a\gamma `$.
    2. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\alpha \stackrel{~}{X}^1,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=0.`$
    $`\stackrel{~}{𝒢}`$ can be transformed into

    + Bianchi algebra $`I`$ in the standard form $`VII_a`$ (a) if $`\alpha =0`$,
        + Bianchi algebra $`II`$

        - in the standard form $`VII_a`$ (b) i. if $`\alpha >0`$,
            - in the form $`VII_a`$ (b) ii. if $`\alpha <0`$.
* $`𝒢=VII_0`$
The mixed Jacobi identities (10) imply

$$\stackrel{~}{f^{12}}_1=\stackrel{~}{f^{23}}_3,\stackrel{~}{f^{12}}_2=\stackrel{~}{f^{13}}_3,\stackrel{~}{f^{23}}_2=\stackrel{~}{f^{13}}_1,\stackrel{~}{f^{13}}_2=0,\stackrel{~}{f^{23}}_1=0.$$

The Jacobi identities in $`\stackrel{~}{𝒢}`$ (9) reduce to

$$\stackrel{~}{f^{12}}_3\stackrel{~}{f^{13}}_1=0.$$

The solutions of this equation give the following most general forms of $`\stackrel{~}{𝒢}`$:

1. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]`$ $`=`$ $`\alpha \stackrel{~}{X}^1+\beta \stackrel{~}{X}^2+\gamma \stackrel{~}{X}^3,`$
    $`[\stackrel{~}{X}^2,\stackrel{~}{X}^3]`$ $`=`$ $`\alpha \stackrel{~}{X}^3,`$
    $`[\stackrel{~}{X}^3,\stackrel{~}{X}^1]`$ $`=`$ $`\beta \stackrel{~}{X}^3.`$
    $`\stackrel{~}{𝒢}`$ can be transformed into

    + Bianchi algebra $`I`$ in the standard form $`VII_0`$ (a) if $`\gamma =\beta =\alpha =0`$,
        + Bianchi algebra $`II`$

        - in the form $`VII_0`$ (b) i. if $`\gamma >0`$ and $`\beta =\alpha =0`$,
            - in the form $`VII_0`$ (b) ii. if $`\gamma <0`$ and $`\beta =\alpha =0`$,
        + Bianchi algebra $`IV`$ in the rescaled standard form $`VII_0`$ (c) with $`b=\frac{\beta ^2+\alpha ^2}{\gamma }`$ if $`\gamma 0`$ and $`\beta 0\alpha 0`$,
        + Bianchi algebra $`V`$ in the standard form $`VII_0`$ (d) i. with if $`\gamma =0`$ and $`\beta 0\alpha 0`$.
    2. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]`$ $`=`$ $`\alpha \stackrel{~}{X}^1+\beta \stackrel{~}{X}^2,`$
    $`[\stackrel{~}{X}^2,\stackrel{~}{X}^3]`$ $`=`$ $`\gamma \stackrel{~}{X}^2+\alpha \stackrel{~}{X}^3,`$
    $`[\stackrel{~}{X}^3,\stackrel{~}{X}^1]`$ $`=`$ $`\gamma \stackrel{~}{X}^1\beta \stackrel{~}{X}^3.`$
    $`\stackrel{~}{𝒢}`$ can be transformed into

    + Bianchi algebra $`I`$ in the standard form $`VII_0`$ (a) if $`\alpha =\beta =\gamma =0`$,
        + Bianchi algebra $`V`$

        - in the standard form $`VII_0`$ (d) i. if $`\gamma =0`$,
            - in the form $`VII_0`$ (d) ii. with $`b=|\gamma |`$ if $`\gamma 0`$.
* $`𝒢=VI_a`$
The mixed Jacobi identities (10) imply

$$\stackrel{~}{f^{13}}_1=\frac{a^2\stackrel{~}{f^{12}}_1+a^2\stackrel{~}{f^{23}}_3\stackrel{~}{f^{23}}_3\stackrel{~}{f^{12}}_1}{2a},\stackrel{~}{f^{12}}_3=a\stackrel{~}{f^{12}}_2,\stackrel{~}{f^{13}}_2=a\stackrel{~}{f^{12}}_2,$$

$$\stackrel{~}{f^{13}}_3=\stackrel{~}{f^{12}}_2,\stackrel{~}{f^{23}}_2=\frac{a^2\stackrel{~}{f^{12}}_1+a^2\stackrel{~}{f^{23}}_3+\stackrel{~}{f^{23}}_3+\stackrel{~}{f^{12}}_1}{2a}.$$

The Jacobi identities in $`\stackrel{~}{𝒢}`$ (9) reduce to

$$4a\stackrel{~}{f^{23}}_1\stackrel{~}{f^{12}}_2+(a\stackrel{~}{f^{12}}_1)^22a^2\stackrel{~}{f^{12}}_1\stackrel{~}{f^{23}}_32\stackrel{~}{f^{12}}_1\stackrel{~}{f^{23}}_3(\stackrel{~}{f^{12}}_1)^2+(a\stackrel{~}{f^{23}}_3)^2(\stackrel{~}{f^{23}}_3)^2=0.$$

The solutions of this equation give the following most general forms of $`\stackrel{~}{𝒢}`$:

1. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]`$ $`=`$ $`\alpha \stackrel{~}{X}^1+\beta \stackrel{~}{X}^2+a\beta \stackrel{~}{X}^3,`$
    $`[\stackrel{~}{X}^2,\stackrel{~}{X}^3]`$ $`=`$ $`{\displaystyle \frac{a^2\alpha ^22\alpha \gamma a^22\alpha \gamma \alpha ^2+\gamma ^2a^2\gamma ^2}{4a\beta }}\stackrel{~}{X}^1`$
    $`+{\displaystyle \frac{(a^2\alpha +\gamma a^2+\gamma +\alpha )}{2a}}\stackrel{~}{X}^2+\gamma \stackrel{~}{X}^3,`$
    $`[\stackrel{~}{X}^3,\stackrel{~}{X}^1]`$ $`=`$ $`{\displaystyle \frac{a^2\alpha +\gamma a^2\gamma \alpha }{2a}}\stackrel{~}{X}^1a\beta \stackrel{~}{X}^2\beta \stackrel{~}{X}^3.`$
    $`\stackrel{~}{𝒢}`$ can be transformed into

    + Bianchi algebra $`VI_{1/a}`$ in the rescaled standard form $`VI_a`$ (c) with $`b=a\beta `$.
    2. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]`$ $`=`$ $`\alpha \stackrel{~}{X}^1,`$
    $`[\stackrel{~}{X}^2,\stackrel{~}{X}^3]`$ $`=`$ $`\beta \stackrel{~}{X}^1+\alpha {\displaystyle \frac{a+1}{a1}}\stackrel{~}{X}^2+\alpha {\displaystyle \frac{a+1}{a1}}\stackrel{~}{X}^1,`$
    $`[\stackrel{~}{X}^3,\stackrel{~}{X}^1]`$ $`=`$ $`\alpha \stackrel{~}{X}^1.`$
    $`\stackrel{~}{𝒢}`$ can be transformed into

    + Bianchi algebra $`I`$ in the standard form $`VI_a`$ (a) if $`\alpha =\beta =0`$,
        + Bianchi algebra $`II`$ in the standard form $`VI_a`$ (b) if $`\alpha =0`$ and $`\beta 0`$.
        + Bianchi algebra $`VI_{1/a}`$ in the form $`VI_a`$ (c) ii. if $`\alpha 0`$.
    3. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]`$ $`=`$ $`\alpha \stackrel{~}{X}^1,`$
    $`[\stackrel{~}{X}^2,\stackrel{~}{X}^3]`$ $`=`$ $`\beta \stackrel{~}{X}^1\alpha {\displaystyle \frac{a1}{a+1}}\stackrel{~}{X}^2+\alpha {\displaystyle \frac{a1}{a+1}}\stackrel{~}{X}^3,`$
    $`[\stackrel{~}{X}^3,\stackrel{~}{X}^1]`$ $`=`$ $`\alpha \stackrel{~}{X}^1.`$
    $`\stackrel{~}{𝒢}`$ can be transformed into

    + Bianchi algebra $`I`$ in the standard form $`VI_a`$ (a) if $`\alpha =\beta =0`$,
        + Bianchi algebra $`II`$ in the standard form $`VI_a`$ (b) if $`\alpha =0`$ and $`\beta 0`$.
        + Bianchi algebra $`VI_{1/a}`$ in the form $`VI_a`$ (c) ii. if $`\alpha 0`$.
* $`𝒢=VI_0`$
The mixed Jacobi identities (10) imply

$$\stackrel{~}{f^{13}}_3=\stackrel{~}{f^{12}}_2,\stackrel{~}{f^{13}}_1=\stackrel{~}{f^{23}}_2,\stackrel{~}{f^{12}}_1=\stackrel{~}{f^{23}}_3,\stackrel{~}{f^{13}}_2=0,\stackrel{~}{f^{23}}_1=0.$$

The Jacobi identities in $`\stackrel{~}{𝒢}`$ (9) reduce to

$$\stackrel{~}{f^{12}}_3\stackrel{~}{f^{23}}_2=0.$$

The solutions of this equation give the following most general forms of $`\stackrel{~}{𝒢}`$:

1. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]`$ $`=`$ $`\alpha \stackrel{~}{X}^1+\beta \stackrel{~}{X}^2+\gamma \stackrel{~}{X}^3,`$
    $`[\stackrel{~}{X}^2,\stackrel{~}{X}^3]`$ $`=`$ $`\alpha \stackrel{~}{X}^3,`$
    $`[\stackrel{~}{X}^3,\stackrel{~}{X}^1]`$ $`=`$ $`\beta \stackrel{~}{X}^3.`$
    $`\stackrel{~}{𝒢}`$ can be transformed into

    + Bianchi algebra $`I`$ in the standard form $`VI_0`$ (a) if $`\alpha =\beta =\gamma =0`$,
        + Bianchi algebra $`II`$ in the form $`VI_0`$ (b) if $`\gamma 0`$ and $`\alpha =\beta =0`$,
        + Bianchi algebra $`IV`$

        - in the rescaled standard form $`VI_0`$ (c) i. with $`b=\frac{\alpha ^2\beta ^2}{\gamma }`$ if $`\gamma 0`$ and $`\alpha ^2\beta ^2`$,
            - in the form $`VI_0`$ (c) ii. with if $`\gamma 0`$ and $`\alpha ^2=\beta ^20`$,
        + Bianchi algebra $`V`$

        - in the standard form $`VI_0`$ (d) i. if $`\gamma =0`$ and $`\alpha ^2\beta ^2`$,
            - in the form $`VI_0`$ (d) ii. if $`\gamma =0`$ and $`\alpha ^2=\beta ^20`$,
    2. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]`$ $`=`$ $`\alpha \stackrel{~}{X}^1+\beta \stackrel{~}{X}^2,`$
    $`[\stackrel{~}{X}^2,\stackrel{~}{X}^3]`$ $`=`$ $`\gamma \stackrel{~}{X}^2+\alpha \stackrel{~}{X}^3,`$
    $`[\stackrel{~}{X}^3,\stackrel{~}{X}^1]`$ $`=`$ $`\gamma \stackrel{~}{X}^1\beta \stackrel{~}{X}^3.`$
    $`\stackrel{~}{𝒢}`$ can be transformed into

    + Bianchi algebra $`I`$ in the standard form $`VI_0`$ (a) if $`\alpha =\beta =\gamma =0`$,
        + Bianchi algebra $`V`$

        - in the form $`VI_0`$ (d) i. if $`\gamma =0`$ and $`\alpha ^2\beta ^2`$,
            - in the form $`VI_0`$ (d) ii. if $`\gamma =0`$ and $`\alpha ^2=\beta ^2`$,
            - in the form $`VI_0`$ (d) iii. with $`b=|\gamma |`$ if $`\gamma 0`$.
* $`𝒢=V`$
The mixed Jacobi identities (10) imply

$$\stackrel{~}{f^{12}}_1=\stackrel{~}{f^{23}}_3,\stackrel{~}{f^{13}}_3=\stackrel{~}{f^{12}}_2,\stackrel{~}{f^{23}}_2=\stackrel{~}{f^{13}}_1.$$

The Jacobi identities in $`\stackrel{~}{𝒢}`$ (9) in this case don’t impose any new condition. The general form of $`\stackrel{~}{𝒢}`$ is therefore

$`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]`$ $`=`$ $`\alpha \stackrel{~}{X}^1+\beta \stackrel{~}{X}^2+\gamma \stackrel{~}{X}^3,`$
$`[\stackrel{~}{X}^2,\stackrel{~}{X}^3]`$ $`=`$ $`\delta \stackrel{~}{X}^1ϵ\stackrel{~}{X}^2+\alpha \stackrel{~}{X}^3,`$
$`[\stackrel{~}{X}^3,\stackrel{~}{X}^1]`$ $`=`$ $`ϵ\stackrel{~}{X}^1\zeta \stackrel{~}{X}^2+\beta \stackrel{~}{X}^3.`$
Finding the Bianchi forms of this algebra for all values of parameters seems to be rather complicated, because this case contains also all 2nd subalgebras of duals of Manin triples $`(𝒟,𝒢,\stackrel{~}{𝒢})`$ with $`\stackrel{~}{𝒢}V`$ given above. Therefore we compute only the values of parameters for which $`\stackrel{~}{𝒢}`$ is isomorphic to $`I,\mathrm{},V`$. We find that $`\stackrel{~}{𝒢}`$ can be transformed into444It is helpful to exploit the fact that the commutant of $`II`$ is one–dimensional, i.e. suitably written matrix of structure coefficients has rank 1.

+ Bianchi algebra $`I`$ in the standard form $`V`$ (a) if $`\alpha =\beta =\gamma =\delta =ϵ=\zeta =0`$,
    + Bianchi algebra $`II`$

    - in the form $`V`$ (b) i. if

        * $`x,y`$ s.t. $`\alpha =x\gamma ,\beta =y\gamma ,ϵ=xy\gamma ,\zeta =y^2\gamma ,\delta =x^2\gamma ,\gamma 0`$
            * or $`\alpha =\beta =\gamma =0`$ and $`x`$ s.t. $`ϵ=x\delta ,\zeta =x^2\delta ,x0,\delta 0`$
            * or $`\alpha =\beta =\gamma =\delta =ϵ=0,\zeta 0`$,
        - in the form $`V`$ (b) ii. if $`\alpha =\beta =\gamma =ϵ=\zeta =0`$ and $`\delta 0`$.
* $`𝒢=IV`$
The mixed Jacobi identities (10) imply

$$\stackrel{~}{f^{12}}_3=0,\stackrel{~}{f^{12}}_2=0,\stackrel{~}{f^{23}}_2=\stackrel{~}{f^{13}}_12\stackrel{~}{f^{12}}_1,\stackrel{~}{f^{23}}_3=\stackrel{~}{f^{12}}_1,\stackrel{~}{f^{13}}_3=0.$$

The Jacobi identities in $`\stackrel{~}{𝒢}`$ (9) reduce to

$$(\stackrel{~}{f^{12}}_1)^2=0.$$

The solution of this equation gives the most general form of $`\stackrel{~}{𝒢}`$:

$`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]`$ $`=`$ $`0,`$
$`[\stackrel{~}{X}^2,\stackrel{~}{X}^3]`$ $`=`$ $`\alpha \stackrel{~}{X}^1\beta \stackrel{~}{X}^2,`$
$`[\stackrel{~}{X}^3,\stackrel{~}{X}^1]`$ $`=`$ $`\beta \stackrel{~}{X}^1\gamma \stackrel{~}{X}^2.`$
$`\stackrel{~}{𝒢}`$ can be transformed into

+ Bianchi algebra $`I`$ in the standard form $`IV`$ (a) if $`\alpha =\beta =\gamma =0`$,
    + Bianchi algebra $`II`$

    - in the standard form $`IV`$ (b) i. if $`\gamma =\beta =0`$ and $`\alpha >0`$,
        - in the form $`IV`$ (b) ii. if $`\gamma =\beta =0`$ and $`\alpha <0`$,
        - in the form $`IV`$ (b) iii. with $`b=\gamma `$ if $`\gamma 0`$ and $`\beta ^2+\alpha \gamma =0`$,
    + Bianchi algebra $`VI_0`$

    - in the rescaled standard form with $`b=\gamma `$ if $`\gamma 0`$ and $`\beta ^2+\alpha \gamma >0`$. The corresponding Manin triple is dual to the triple $`VI_0`$ (c) i.
        - in the form

        $$[\stackrel{~}{X}^1,\stackrel{~}{X}^2]=0,[\stackrel{~}{X}^2,\stackrel{~}{X}^3]=\stackrel{~}{X}^2,[\stackrel{~}{X}^3,\stackrel{~}{X}^1]=\stackrel{~}{X}^1$$

        if $`\gamma =0`$ and $`\beta 0`$. The corresponding Manin triple is dual to the triple $`VI_0`$ (c) ii.
    + Bianchi algebra $`VII_0`$ in the rescaled standard form with $`b=\gamma `$ if $`\gamma 0`$ and $`\beta ^2+\alpha \gamma <0`$. The corresponding Manin triple is dual to the triple $`VII_0`$ (c) i.
* $`𝒢=III`$
The mixed Jacobi identities (10) imply

$$\stackrel{~}{f^{13}}_3=\stackrel{~}{f^{12}}_2,\stackrel{~}{f^{12}}_1=\stackrel{~}{f^{13}}_1,\stackrel{~}{f^{12}}_3=\stackrel{~}{f^{12}}_2,\stackrel{~}{f^{13}}_2=\stackrel{~}{f^{12}}_2,\stackrel{~}{f^{23}}_3=\stackrel{~}{f^{23}}_2.$$

The Jacobi identities in $`\stackrel{~}{𝒢}`$ (9) reduce to

$$\stackrel{~}{f^{23}}_1\stackrel{~}{f^{12}}_2\stackrel{~}{f^{13}}_1\stackrel{~}{f^{23}}_3=0.$$

The solutions of this equation give the following most general forms of $`\stackrel{~}{𝒢}`$:

1. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]`$ $`=`$ $`\alpha \stackrel{~}{X}^1+\beta \stackrel{~}{X}^2+\beta \stackrel{~}{X}^3,`$
    $`[\stackrel{~}{X}^2,\stackrel{~}{X}^3]`$ $`=`$ $`{\displaystyle \frac{\alpha \gamma }{\beta }}\stackrel{~}{X}^1+\gamma \stackrel{~}{X}^2+\gamma \stackrel{~}{X}^3,`$
    $`[\stackrel{~}{X}^3,\stackrel{~}{X}^1]`$ $`=`$ $`\alpha \stackrel{~}{X}^1\beta \stackrel{~}{X}^2\beta \stackrel{~}{X}^3.`$
    $`\stackrel{~}{𝒢}`$ can be transformed into

    + Bianchi algebra $`III`$ in the rescaled standard form $`III`$ (c) i. with $`b=1/\beta `$.
    2. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]`$ $`=`$ $`0,`$
    $`[\stackrel{~}{X}^2,\stackrel{~}{X}^3]`$ $`=`$ $`\alpha \stackrel{~}{X}^1+\beta \stackrel{~}{X}^2+\beta \stackrel{~}{X}^3,`$
    $`[\stackrel{~}{X}^3,\stackrel{~}{X}^1]`$ $`=`$ $`0.`$
    $`\stackrel{~}{𝒢}`$ can be transformed into

    + Bianchi algebra $`I`$ in the standard form $`III`$ (a) if $`\alpha =\beta =0`$,
        + Bianchi algebra $`II`$ in the form $`III`$ (b) i. if $`\beta =0`$ and $`\alpha 0`$,
        + Bianchi algebra $`III`$ in the form $`III`$ (c) ii. if $`\beta 0`$.
    3. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]`$ $`=`$ $`\alpha \stackrel{~}{X}^1,`$
    $`[\stackrel{~}{X}^2,\stackrel{~}{X}^3]`$ $`=`$ $`\beta \stackrel{~}{X}^1,`$
    $`[\stackrel{~}{X}^3,\stackrel{~}{X}^1]`$ $`=`$ $`\alpha \stackrel{~}{X}^1.`$
    $`\stackrel{~}{𝒢}`$ can be transformed into

    + Bianchi algebra $`I`$ in the standard form $`III`$ (a) if $`\alpha =\beta =0`$,
        + Bianchi algebra $`II`$ in the form $`III`$ (b) i. if $`\alpha =0`$ and $`\beta 0`$,
        + Bianchi algebra $`III`$ in the form $`III`$ (c) iii. if $`\alpha 0`$.
* $`𝒢=II`$
Finding the Bianchi forms of the 2nd algebra for all values of parameters again seems to be rather complicated, because it contains also all 2nd subalgebras of duals of Manin triples $`(𝒟,𝒢,\stackrel{~}{𝒢})`$ with $`\stackrel{~}{𝒢}II`$ given above. Therefore we compute only the values of parameters for which possible $`\stackrel{~}{𝒢}`$s are isomorphic to $`I,II`$.

The mixed Jacobi identities (10) imply

$$\stackrel{~}{f^{13}}_1=\stackrel{~}{f^{23}}_2,\stackrel{~}{f^{23}}_1=0,\stackrel{~}{f^{12}}_1=\stackrel{~}{f^{23}}_3.$$

The Jacobi identities in $`\stackrel{~}{𝒢}`$ (9) reduce to

$$\stackrel{~}{f^{13}}_3\stackrel{~}{f^{23}}_3+\stackrel{~}{f^{23}}_3\stackrel{~}{f^{12}}_22\stackrel{~}{f^{12}}_3\stackrel{~}{f^{23}}_2=0,2\stackrel{~}{f^{13}}_2\stackrel{~}{f^{23}}_3\stackrel{~}{f^{12}}_2\stackrel{~}{f^{23}}_2+\stackrel{~}{f^{23}}_2\stackrel{~}{f^{13}}_3=0.$$

The solutions of these equations give the following most general forms of $`\stackrel{~}{𝒢}`$:

1. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]`$ $`=`$ $`\alpha \stackrel{~}{X}^1{\displaystyle \frac{2\beta \alpha \gamma \delta }{\gamma }}\stackrel{~}{X}^2{\displaystyle \frac{\alpha ^2\beta }{\gamma ^2}}\stackrel{~}{X}^3,`$
    $`[\stackrel{~}{X}^2,\stackrel{~}{X}^3]`$ $`=`$ $`\gamma \stackrel{~}{X}^2+\alpha \stackrel{~}{X}^3,`$
    $`[\stackrel{~}{X}^3,\stackrel{~}{X}^1]`$ $`=`$ $`\gamma \stackrel{~}{X}^1\beta \stackrel{~}{X}^2\delta \stackrel{~}{X}^3.`$
    $`\stackrel{~}{𝒢}`$ of this form represents Bianchi algebras $`IV,V`$ only.
    2. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]`$ $`=`$ $`\alpha \stackrel{~}{X}^2+\beta \stackrel{~}{X}^3,`$
    $`[\stackrel{~}{X}^2,\stackrel{~}{X}^3]`$ $`=`$ $`0,`$
    $`[\stackrel{~}{X}^3,\stackrel{~}{X}^1]`$ $`=`$ $`\gamma \stackrel{~}{X}^2\delta \stackrel{~}{X}^3.`$
    + Bianchi algebra $`I`$ in the standard form $`V`$ (a) if $`\alpha ==\beta =\gamma =\delta =0`$,
        + Bianchi algebra $`II`$

        - in the form $`II`$ (b) i. if $`x:\gamma =x^2\beta ,\delta =x\beta ,\alpha =x\beta ,\beta >0`$ or $`\delta =\alpha =\beta =0,\gamma <0`$,
            - in the form $`II`$ (b) ii. if $`x:\gamma =x^2\beta ,\delta =x\beta ,\alpha =x\beta ,\beta <0`$ or $`\delta =\alpha =\beta =0,\gamma >0`$,

    Bianchi algebras $`III,IV,V,VI_a,VI_0,VII_a,VII_0`$ otherwise.
    3. $`[\stackrel{~}{X}^1,\stackrel{~}{X}^2]`$ $`=`$ $`\alpha \stackrel{~}{X}^1+\beta \stackrel{~}{X}^2+\gamma \stackrel{~}{X}^1,`$
    $`[\stackrel{~}{X}^2,\stackrel{~}{X}^3]`$ $`=`$ $`\alpha \stackrel{~}{X}^3,`$
    $`[\stackrel{~}{X}^3,\stackrel{~}{X}^1]`$ $`=`$ $`\beta \stackrel{~}{X}^3.`$
    + Bianchi algebra $`I`$ in the standard form $`V`$ (a) if $`\alpha =\beta =\gamma =0`$,
        + Bianchi algebra $`II`$

        - in the form $`II`$ (b) i. if $`\alpha =\beta =0,\gamma >0`$,
            - in the form $`II`$ (b) ii. if $`\alpha =\beta =0,\gamma <0`$,

    Bianchi algebras $`IV,V`$ otherwise.
* $`𝒢=I`$
$`\stackrel{~}{𝒢}`$ might be any 3–dimensional Lie algebra, it can be brought to its Bianchi form by the transformation (4).


text:
# First-principles study of structural, vibrational and lattice dielectric properties of hafnium oxide

\[

## Abstract

Crystalline structures, zone-center phonon modes, and the related dielectric response of the three low-pressure phases of HfO2 have been investigated in density-functional theory using ultrasoft pseudopotentials and a plane-wave basis. The structures of low-pressure HfO2 polymorphs are carefully studied with both the local-density approximation (LDA) and the generalized gradient approximation (GGA). The fully relaxed structures obtained with either exchange-correlation scheme agree reasonably well with experiment, although LDA yields better overall agreement. After calculating the Born effective charge tensors and the force-constant matrices by finite-difference methods, the lattice dielectric susceptibility tensors for the three HfO2 phases are computed by decomposing the tensors into the contributions from individual infrared-active phonon modes.

\]

Hafnia (HfO2) is technologically important because of its extraordinary high bulk modulus, high melting point, and high chemical stability, as well as its high neutron absorption cross section. HfO2 resembles its twin oxide, zirconia (ZrO2), in many physical and chemical properties. The resemblance is attributable to the structural similarity between the two oxides, which can in turn be explained by the chemical similarity of Hf and Zr, which have similar atomic and ionic radii (i.e., ionic radii for Hf4+ and Zr4+ of 0.78 and 0.79 $`\mathrm{\AA }`$, respectively ) as a result of the so-called lanthanide contraction. Under ambient pressure, both oxides are monoclinic ($`m`$, space group $`P2_1/c`$) at low temperature, and transform to a tetragonal structure ($`t`$, space group $`P4_2/nmc`$) and then to a cubic structure ($`c`$, space group $`Fm3m`$) as the temperature increases, as illustrated in Fig. 1.

High-K metal-oxide dielectrics have recently been the focus of substantial ongoing efforts directed toward finding a replacement for SiO2 as the gate dielectric in complementary metal-oxide-semiconductor (CMOS) devices. HfO2, ZrO2 and their SiO2 mixtures show promise for this purpose . Thus, a systematic theoretical investigation of the structural and dielectric properties of these dielectrics, in both bulk and thin-film form, is clearly desirable. As a first step in this direction, we have, in a previous paper , investigated the bulk structures and lattice dielectric response of ZrO2 polymorphs. We found that the dielectric responses vary dramatically with the crystal phase. Specifically, we found that the monoclinic phase has a strongly anisotropic lattice dielectric tensor and a rather small orientationally-averaged dielectric constant owing to the fact that the mode effective charges associated with the softest modes are relatively weak.

This report presents the corresponding work on HfO2, providing the first thorough theoretical study of the structural, vibrational and lattice dielectric properties of the HfO2 phases. Such properties are naturally expected to be similar to those of ZrO2 in view of the chemical similarities mentioned above. We find that this is generally true, although we also find some significant quantitative differences in some of the calculated properties.

The calculation of the lattice contributions to the static dielectric tensor $`ϵ_0`$ entails the computations of the Born effective charge tensors $`𝐙^{}`$ and the force-constant matrices $`𝚽`$. The $`𝐙^{}`$ tensors, defined via $`\mathrm{\Delta }𝐏=(e/V)_i𝐙_i^{}\mathrm{\Delta }𝐮_i`$ , are obtained by finite differences of polarizations (P) as various sublattice displacements ($`𝐮_i`$) are imposed, with the electronic part of the polarizations computed using the Berry-phase approach . Here $`V`$ is the volume of the unit cell, $`e`$ is the electron charge, and $`i`$ labels the atom in the unit cell. We then calculate the force-constant matrix, $`\mathrm{\Phi }_{ij}^{\alpha \beta }=F_i^\alpha /u_j^\beta \mathrm{\Delta }F_i^\alpha /\mathrm{\Delta }u_j^\beta `$ by calculating all the Hellmann-Feynman forces $`F_i^\alpha `$ caused by making displacements $`u_j^\beta `$ of each atom in each Cartesian direction in turn (Greek indices label the Cartesian coordinates). The resulting $`\mathrm{\Phi }`$ matrix is symmetrized to clean up numerical errors, the dynamical matrix $`D_{ij}^{\alpha \beta }=(M_iM_j)^{1/2}\mathrm{\Phi }_{ij}^{\alpha \beta }`$ is constructed, and the latter is then diagonalized to obtain the eigenvalues $`\omega _\lambda ^2`$ and eigenvectors $`\xi _{i,\lambda \beta }`$.

The static dielectric tensor can be decomposed into a contribution $`ϵ_{\mathrm{}}`$ arising from purely electronic screening, and the contributions of the IR-active phonon modes, according to

$$ϵ_{\alpha \beta }^0=ϵ_{\alpha \beta }^{\mathrm{}}+\frac{4\pi e^2}{M_0V}\underset{\lambda }{}\frac{\stackrel{~}{Z}_{\lambda \alpha }^{}\stackrel{~}{Z}_{\lambda \beta }^{}}{\omega _\lambda ^2}.$$
(1)
Here the $`\stackrel{~}{Z}_{\lambda \alpha }^{}=_{i\beta }Z_{i,\alpha \beta }^{}\left(M_0/M_i\right)^{1/2}\xi _{i,\lambda \beta }`$ are mode effective charges, $`e`$ is the electron charge, $`M_0`$ is a reference mass that we take for convenience to be 1 amu, $`\omega _\lambda `$ is the frequency of the $`\lambda `$-th IR-active phonon mode, and $`V`$ is the volume of the 3-atom, 6-atom, or 12-atom unit cell for cubic, tetragonal, or monoclinic cases, respectively. $`\xi _{i,\lambda \beta }`$, the eigendisplacement of atom $`i`$ in phonon mode $`\lambda `$, is normalized according to $`_{i\alpha }\xi _{i,\lambda \alpha }\xi _{i,\lambda ^{^{}}\alpha }=\delta _{\lambda \lambda ^{^{}}}`$.

The calculations are carried out within an ultrasoft pseudopotential  implementation of density-functional theory with a plane-wave basis and a conjugate-gradient minimization algorithm. The crystal structures of HfO2 polymorphs are investigated in the local-density approximation (LDA) as parameterized by Ceperley and Alder  as well as in the generalized gradient approximation (GGA) using PBE parametrization . We find that LDA yields slightly better agreement with the experimental structures, and we therefore suggest that our LDA results for the dielectric properties are more reliable. The $`4s`$ and $`4p`$ semicore shells are included in the valence in the Hf pseudopotential, and an energy cutoff of 25 Ry is chosen. A 4$`\times `$4$`\times `$4 Monkhorst-Pack k-point mesh is found to provide sufficient precision in the calculations of total energies and forces, and a 4$`\times `$4$`\times `$20 k-point sampling is used for calculating the Berry-phase polarization . Each atomic sublattice is displaced in turn along each Cartesian direction by $`\pm `$0.2% in lattice units, the electronic polarization and Hellmann-Feynman forces are computed, and $`𝐙^{}`$ and $`𝚽`$, are then constructed by finite differences from the results.

Tabulated in Table I are the relaxed structural parameters for the three HfO2 polymorphs, with the corresponding data for ZrO2 listed in the last column for comparison . While several structural determinations for $`m`$-HfO2 can be found in the literature , corresponding results for the tetragonal and cubic phases are relatively sparse . Nor has there been much theoretical work on hafnia; most important is the recent work of Ref.  which agrees quite well with our results. For $`m`$-HfO2, the parameters given in Ref.  were used as the starting point of our relaxation procedures, while for $`t`$\- and $`c`$-HfO2 we started the relaxation from the zirconia experimental structures. It can readily be seen that both the LDA and GGA agree reasonably well with the previous work, but that the LDA yields a better overall agreement. Our total-energy calculations reproduce the correct energetic ordering of the phases (monoclinic then tetragonal then cubic) using either LDA or GGA.

Our results for the dynamical effective charges are presented in Table II. The symmetry of $`c`$-HfO2 requires that $`𝐙^{}`$ be isotropic on each atom. In $`t`$-HfO2, the shifting of oxygen atoms creates two different configurations for oxygen atoms (denoted O1 and O2) and introduces off-diagonal elements. Thus, it is more natural to refer to a reference frame $`x^{}`$-$`y^{}`$-$`z`$ that is rotated 45 about the $`\widehat{z}`$ axis from the original Cartesian frame. $`𝐙^{}`$(O1,2) become diagonal in this frame. In $`m`$-HfO2, there are two non-equivalent oxygen sites (i.e., the 3-fold and 4-fold oxygens, labeled as O1 and O2 respectively). The crystal structure can then be regarded as composed of three kinds of atoms, namely, Zr, O1, and O2, which all have equally low symmetry, and their resulting $`𝐙^{}`$ tensors are neither diagonal nor symmetric. The presence of two non-equivalent oxygen atoms with very different environments is reflected in the difference between the Born effective charge tensors for O1 and O2. The anomalously large $`Z^{}`$ values indicate that there is a strong dynamic charge transfer along the Hf$``$O bond as the bond length varies, indicating a mixed ionic-covalent nature of the Hf$``$O bond. The resultant relatively delocalized distribution of the electronic charge is very similar to ZrO2, and is quite common in partially covalent oxides.

Since HfO2 is isomorphic to ZrO2, the analysis of the phonon modes at $`\mathrm{\Gamma }`$ is the same for HfO2 as for ZrO2 . Of 36 phonon modes predicted for $`m`$-HfO2, 18 modes ($`9A_g+9B_g`$) are Raman-active and 15 modes ($`8A_u+7B_u`$) are IR-active, the remaining three modes being the zero-frequency translational modes. There are three IR-active modes ($`A_{2u}`$ and two $`E_u`$) and three Raman-active modes ($`A_{1g}`$, $`B_{1g}`$ and $`E_g`$) for $`t`$-HfO2. Only one IR-active mode (one $`T_{1u}`$ triplet) is predicted for $`c`$-HfO2.

The Raman spectra of $`m`$-HfO2 have been extensively measured experimentally , but the situation is not entirely satisfactory . Issues concerning the number of modes and the mode assignments still remain unresolved, partially because of sample impurities and the broadness and weakness of some observed features. Thus, our ab-initio theoretical calculation can play an important role in establishing the Raman assignments. Table III shows the frequencies of the $`A_g`$ and $`B_g`$ Raman-active modes as calculated in LDA and GGA, together with the observed frequencies from a polarized Raman measurement on a high-quality single crystal. The agreement is generally excellent; the observed Raman shifts mostly fall comfortably in the LDA–GGA range. A later single-crystal (but unpolarized) Raman spectrum shows almost identical mode frequencies. However, a few details about the Table deserve comment. (i) We omit the weak mode reported as $`A_g`$ at 268 cm -1 in Ref.  because it is not confirmed in Ref.  and it does not fit with our theoretical assignments. (ii) We assign the 323 cm -1 mode observed in Refs.  as $`A_g`$. (iii) The feature observed at 872 cm-1 in Ref.  is presumed to be a two-phonon process and is omitted. (iv) A weak mode is observed at 773 cm-1 in Ref. ; since this is consistent with our highest-frequency $`B_g`$ mode, we assign it as such.

The frequencies of the IR-active phonon modes for the three HfO2 phases are tabulated in Table IV, together with the scalar mode effective charges. It can be seen that the frequencies calculated in GGA are shifted to lower frequency by $``$10 – 16% relative to the LDA ones, while the mode assignments coincide exactly. As indicated in Eq. (1), the contribution of a given IR-active mode to the static dielectric constant scales as $`\stackrel{~}{Z}^{\mathrm{\hspace{0.17em}2}}/\omega _\lambda ^2`$ , so that one or more low-frequency modes with large $`\stackrel{~}{Z}^{}`$’s are needed to yield a large dielectric constant. As can be seen from Table IV, however, the few softest modes ($`<`$ 300 cm-1) have relatively small $`\stackrel{~}{Z}^{}`$’s, while the more active infrared modes come in the intermediate range of the IR spectrum (350 – 450 cm-1). The general pattern is very similar to the case of ZrO2.

The lattice contributions to the dielectric tensors are obtained by summing the second term of Eq. (1) over all the IR-active modes. Using the LDA we find

$`ϵ_{\mathrm{cubic}}^{\mathrm{latt}}=\left(\begin{array}{ccc}23.9& 0& 0\\ 0& 23.9& 0\\ 0& 0& 23.9\end{array}\right),`$

$`ϵ_{\mathrm{tetra}}^{\mathrm{latt}}=\left(\begin{array}{ccc}92.3& 0& 0\\ 0& 92.3& 0\\ 0& 0& 10.7\end{array}\right),`$

$`ϵ_{\mathrm{mono}}^{\mathrm{latt}}=\left(\begin{array}{ccc}13.1& 0& 1.82\\ 0& 10.8& 0\\ 1.82& 0& 7.53\end{array}\right).`$

(The corresponding matrix elements of $`ϵ_{\mathrm{mono}}^{\mathrm{latt}}`$ in the GGA tend to be larger than the LDA results by $``$18%.) When compared with ZrO2, the off-diagonal elements of $`ϵ_{\mathrm{mono}}^{\mathrm{latt}}`$ are roughly doubled, while the diagonal elements become smaller. Most surprisingly, the $`x`$-$`y`$ components of $`ϵ_{\mathrm{tetra}}^{\mathrm{latt}}`$ become more than twice as large as for ZrO2, while the $`z`$ component decreases by $``$28%. We find the isotropic $`ϵ_{\mathrm{cubic}}^{\mathrm{latt}}`$ to be 23.9, somewhat smaller than the value of 31.8 for ZrO2 .

A direct comparison of these dielectric tensors with experiment is not feasible since there are few experimental measurements, especially on the cubic and tetragonal phases. On the other hand, most measurements of which we are aware have been carried out on thin films (presumed to be monoclinic), and the reported dielectric constants span a wide range of 16 – 45 . Assuming an isotropic $`ϵ_{\mathrm{}}5`$ , we obtained orientationally averaged static dielectric constants of 29, 70, and 16 (18 in GGA) for the cubic, tetragonal and monoclinic HfO2 phases, respectively. Our results then agree reasonably well with the more recent results in Ref.  (thin film $``$ 1700 $`\mathrm{\AA }`$) and Ref.  (ultrathin film $`<`$ 100 $`\mathrm{\AA }`$) which report $`ϵ_0`$ to be 16 and 20 respectively. The surprising high $`ϵ_0`$ measured in other experiments could possibly be explained by the presence of $`t`$-HfO2, which is known to be a metastable phase and which might be stablized by film stress or grain-size effects .

In summary, we have investigated here the Born effective charge tensors, zone-centered phonons, and the lattice contributions to the static dielectric tensors for the three HfO2 phases. It is found that the cubic and tetragonal phases have much larger dielectric response than the monoclinic phase, with an even stronger anisotropy in $`t`$-HfO2 than in $`t`$-ZrO2. The overall dielectric constants for $`c`$-HfO2 and $`m`$-HfO2 are found to become smaller, while $`t`$-HfO2 has a much greater dielectric constant, than the corresponding values in ZrO2. Moreover, our Raman results can be used in resolving the puzzles associated with the Raman spectrum for $`m`$-HfO2.

This work has been supported by NSF Grant DMR-99-81193. We wish to thank E. Garfunkel for useful discussions.


text:
# Geometrically-controlled twist transitions in nematic cells

## Abstract

We study geometrically-controlled twist transitions of a nematic confined between a sinusoidal grating and a flat substrate. In these cells the transition to the twisted state is driven by surface effects. We have identified the mechanisms responsible for the transition analytically and used exact numerical calculations to study the range of surface parameters where the twist instability occurs. Close to these values the cell operates under minimal external fields or temperature variations.

PACS numbers: 61.30.Cz, 61.30.Gd

Liquid-crystal (LC) displays consist of a LC layer confined between two surfaces that impose a preferred orientation of the average molecular direction n(r). Current nematic displays rely on voltage-induced reorientation of the director within the bulk LC layer. Recently, textured surfaces (on scales of the order of 1$`\mu `$m) were designed for patterned alignment of LC , opening possibilities for an improved performance of LC cells. In view of the very rich behavior of LCs even on homogeneous substrates  and of simple fluids on structured surfaces  such technological advances beyond a trial and error procedure require theoretical guidance. As a first step in this direction we establish the minimal model appropriate to the theoretical description of patterned LC cells and develop an efficient method of solving it. This study contributes to the broader perspective of how well-defined structures on solid surfaces can be imprinted on adjacent soft matter. The particular softness of LCs leads to the expectation of very pronounced effects.

The microscopic description of LC surfaces and interfaces is complex. The degree of nematic order, biaxility, etc. vary in the interfacial region over molecular distances while the director may vary over macroscopic distances. In LC displays, the characteristic distance over which the director varies is set by the cell dimensions or by the electric correlation length . Under most experimental conditions the length over which the director varies is of the order of $`\mu `$m and a macroscopic or elastic theoretical description is adequate . The macroscopic (second order) elastic free energy of bulk nematics was established more than 40 years ago  but the status of the surface contributions in the weak anchoring regime is still controversial .

In the following we propose and minimize an elastic free energy for patterned LC displays that includes bulk and surface terms. We consider the twist cell proposed in a recent experiment, where the nematic is confined between a flat and a sinusoidal grating surface . In the experiment a voltage-controlled twist (VCT) effect highly sensitive to the surface properties of the cell (grating geometry and anchoring strength) has been reported, for gratings on the scale of tenths of $`\mu `$m. Berreman  and de Gennes  first considered grating surfaces to explain azimuthal anchoring by elastic effects only. Faetti , and more recently Fournier and Galatola , generalized the effective azimuthal anchoring energy by introducing local anchoring at the grating surface. Barbero and Durand  also considered grating surfaces with characteristic lengths comparable to the nematic correlation length. They used the Landau-de Gennes free energy  to describe the induced quasi-melting caused by the rough surface. Over the last few years there has been a considerable surge of interest in the influence of grating-like surfaces on the structural properties of LCs because new techniques enabled the manufacture of controlled undulated surfaces, allowing for meaningful comparisons between theory and experiments. Among these new systems the aforementioned twist displays exhibit excellent viewing angle characteristics , that are important for technological applications.

In spite of its importance, a theoretical study of twist cells covering the whole range of operating parameters is still lacking. In order to explore how variations in the geometry of the cell can induce the reorientation of the bulk nematic director we consider the total free energy of the LC cell as the sum of a bulk elastic free energy $`F_b`$ and a surface contribution $`F_s`$. The former is the Frank elastic free energy

$`F_b`$ $`=`$ $`{\displaystyle \frac{1}{2}}{\displaystyle _V}\{K_{11}(𝐧)^2+K_{22}[𝐧(\times 𝐧)]^2`$ (1)
$`+`$ $`K_{33}[𝐧\times (\times 𝐧)]^2\}d^3𝐫`$ (2)
where $`K_{11}`$, $`K_{22}`$, and $`K_{33}`$ are the elastic constants associated with splay, twist, and bend distortions, respectively. $`F_s`$ includes the anchoring energy for which we adopt the Rapini-Papoular form

$$F_s=\frac{W_1}{2}_{S_1}(𝐧\nu )^2d^2𝐫+\frac{W_2}{2}_{S_2}(𝐧\nu )^2d^2𝐫.$$
(3)
These integrals run over the two cell surfaces and $`W_i`$, $`i=1,2`$, is the corresponding anchoring strength that characterizes each surface. $`\nu `$ is the local unit vector normal to the surface. For negative $`W_i`$ this energy contribution favors normal surface orientation of the nematic while positive $`W_i`$ favor planar (degenerate) orientation at the surface. For inhomogeneous substrates in the weak anchoring regime one may have to include a surface elastic term associated with the saddle-splay distortion . Its contribution will be considered later.

The total free energy, $`F_t=F_b+F_s`$, is a functional of the two angles $`\alpha (𝐫)`$ and $`\varphi (𝐫)`$, characterizing the nematic director $`𝐧=(\mathrm{cos}\alpha \mathrm{cos}\varphi ,\mathrm{cos}\alpha \mathrm{sin}\varphi ,\mathrm{sin}\alpha )`$. The cells considered in this letter consist of a nematic LC confined between a sinusoidal grating ($`z=D+A\mathrm{sin}qx`$, where $`q=2\pi /L`$ and $`A`$ is the groove depth) and a flat substrate ($`z=0`$) (see Fig. 1). In Ref.  the surfaces were treated so that the grating induces (weak) homeotropic, i.e., normal anchoring with respect to the local surface direction, while the flat surface induces (strong) homogeneous uniaxial anchoring in the direction perpendicular to the grooves. In the following calculations we keep the homogeneous strong anchoring condition at the flat surface ($`\alpha (x,z=0)=\varphi (x,z=0)=0`$) but we vary the anchoring strength $`W_1`$ (including its sign) at the grating surface. Finally, we use periodic boundary conditions $`\alpha (x=0,z)=\alpha (x=L,z)`$ and $`\varphi (x=0,z)=\varphi (x=L,z)`$.

Figure 1 illustrates the behavior of a confined LC with a small twist elastic constant as the anchoring strength $`W_1`$ increases. For large negative values of $`W_1`$, the grating surface induces normal orientation of the nematic. Upon increasing $`W_1`$ a first instability occurs so that the director field becomes nearly uniform resulting from the competition of two effects: the anchoring energy favoring homeotropic anchoring, and the elastic energy favoring homogeneous alignment at the grated surface. The critical anchoring strength for a rectangular cell $`D\times S`$, where $`\alpha (x,z)=\alpha z/D`$, is found easily. For small $`\alpha `$, the total free energy is $`F_t=(S/2)(W_1+K_{11}/D)\alpha ^2`$, where $`S`$ is the area of the flat cell surface. The director field is uniform when the coefficient of $`\alpha ^2`$ is positive, i.e., for $`W_1>K_{11}/D`$. In the limit of small groove depth $`A`$ the corrections arising from the grating are found by first-order perturbation analysis about the rectangular cell. When $`W_1`$ becomes positive, the nematic orientation changes continuously to follow the sinusoidal shape of the boundary. Beyond a certain threshold, the bulk bending energy of this deformation is comparable with a bulk twist deformation and a new instability occurs. Owing to the degeneracy of the planar anchoring, the sinusoidal and the twisted configuration have approximately the same surface free energy.

The twist instability depends strongly on the geometry of the cell. In Fig. 2 we plot the numerical results for the twist order parameter $`N=D^3_V𝐧_y^2d^3𝐫`$ as a function of the anchoring strength $`W_1`$ for cells with different groove depth $`A`$.

The free energy of the sinusoidal configuration $`F_{sin}`$ is estimated by using the variational ansatz

$$\alpha _{sin}(x,z)=Aq\mathrm{cos}qx\frac{\mathrm{sinh}\lambda z}{\mathrm{sinh}\lambda D}.$$
(4)
This function respects the boundary conditions and has two parameters $``$ and $`\lambda `$. If the nematic director field is nearly uniform the dimensionless parameter $`0`$. On the contrary, if the director is parallel to the sinusoidal surface, $`=1`$. $`\lambda ^1`$ defines the distance over which the nematic deformation is influenced by the grating surface. For small groove depth $`A/D`$ the total energy is

$$F_{sin}\frac{S}{4}(Aq)^2\left[Y(\lambda )^2+W_1(1)^2\right]$$
(5)
where $`Y(\lambda )=K_{11}\lambda ^2F_1(\lambda )+K_{33}q^2F_2(\lambda )`$, with $`F_1=_0^D(\mathrm{cosh}\lambda z/\mathrm{sinh}\lambda D)^2𝑑z`$ and $`F_2=_0^D(\mathrm{sinh}\lambda z/\mathrm{sinh}\lambda D)^2𝑑z`$. Minimization with respect to the variational parameters yields $`\lambda =q\sqrt{K_{33}/K_{11}}`$ and $`=W_1/(W_1+Y)`$. The total free energy follows as

$$F_{sin}\frac{S}{4}(Aq)^2\frac{YW_1}{Y+W_1}.$$
(6)
For $`W_1/Y1`$ and $`\lambda D1`$ we recover the Berreman energy

$$F_{sin}\frac{S}{4}(Aq)^2q\sqrt{K_{33}K_{11}}$$
(7)
which is independent of the cell size $`D`$. However, when the flat surface approaches the grating one finite size effects come into play. In this case, for $`\lambda D1`$, $`Y[K_{11}+K_{33}(qD)^2/3]/D`$.

In order to estimate the critical anchoring strength $`W_{1c}`$, i.e., the threshold for the twist instability, we take $`\varphi (x,z)=\varphi z/D`$ and use an expansion for the total energy in powers of $`\varphi `$:

$$F_t[\alpha ,\varphi ]=F_t^{(0)}[\alpha ]+\varphi ^2F_t^{(2)}[\alpha ]+\mathrm{}.$$
(8)
The sinusoidal deformation $`\alpha _{sin}`$ (with $`\varphi =0`$) minimizes the free energy if the coefficient $`F_t^{(2)}[\alpha _{sin}]`$ is positive. Supposing that $`K_{22}/K_{11}(A/D)^2`$ is small one has

$$F_t^{(2)}\frac{SK_{22}}{2D}\frac{S}{4}(Aq)^2\frac{YW_1}{Y+W_1}.$$
(9)
The twist instability occurs for the threshold value given by $`F_t^{(2)}[\alpha _{sin}]=0`$, or equivalently when the energy of the sinusoidal deformation equals

$$F_{sin}^{(c)}=\frac{SK_{22}}{2D}.$$
(10)
In Fig. 3 we plot the results obtained from solving this equation for different cell geometries $`(A,q=2\pi /L)`$. To favor twist configurations we used $`K_{11}=K_{33}=2K_{22}`$.

In order to overcome the limitations of the above analytic analysis extensive numerical calculations of cells with a wide range of surface parameters (groove depth, pitch, and anchoring strength) have been carried out. The calculation of the twist transition requires a numerical procedure capable of evaluating the bulk and surface contributions to the free energy very accurately. Owing to the geometrical pattern of the grating surface this turns out to be a challenging numerical problem. We used finite-element discretizations of the functions $`\alpha (x,z)`$ and $`\varphi (x,z)`$ (dividing the space into small triangles where the functions are approximated linearly) and found the minimum of the free energy by standard numerical techniques. Non-uniform adaptive meshes have been used: finer meshes were required close to the grating surface where the fields vary more rapidly . In addition, a finite-element triangulation that approximates as closely as possible the geometrical boundary of the cell was required since the critical anchoring strength depends sensitively on these surface terms.

These numerical results are shown in Fig. 4. From this figure one infers that $`W_{1c}`$ diverges for a set of the geometrical parameters of the cell. This set defines a range of parameters for which the nematic orientation will never twist. Outside this region, for larger values of $`A`$ and $`q`$, a twisted nematic director may occur for small values of $`\overline{W}_{1c}=W_{1c}D/K_{11}`$.

For completeness, we consider the elastic term associated with the saddle-splay distortion neglected in the previous analysis. This term is usually written in the form

$$F_{ss}=K_{24}_V\left[(𝐧)𝐧𝐧(𝐧)\right]d^3𝐫$$
(11)
which reveals its surface nature. The value of the surface elastic constant $`K_{24}`$ is bounded for stability reasons. In fact, the bulk free energy in Eq.(2) is the sum of quadratic terms and it is well defined only if the bulk elastic constants $`K_{11}`$, $`K_{22}`$, and $`K_{33}`$ are positive. A stability analysis of the surface energy in Eq.(11) yields the constraint $`0<K_{24}<\mathrm{min}(K_{11},K_{22})`$ . In Fig. 5 we plot the numerical solutions for $`\alpha (x,z)`$ for physical and unphysical values of $`K_{24}`$. By varying $`K_{24}`$ (between 0 and $`K_{22}`$) we found that the thresholds $`W_{1c}`$ for the twist instability are not significantly affected by this term  within the physically relevant range.

Beyond the obvious technological importance of the twist cell – it has been shown to possess an electro-optic response far less dependent on viewing angle than other LC display configurations  – the system turns out to be very interesting also from a theoretical point of view: for a given anchoring strength, the twist transition is driven in the absence of an external field by the surface morphology $`(A/D,qD)`$. Close to the surface transition, an arbitrarily small external field or temperature variation will be sufficient to induce the reorientation of the nematic.

An obvious extension of this work includes application of a voltage between conducting substrates. This problem, however, requires special care. At constant voltage the system is no longer isolated and the minimum principle for the total free energy (with electric and elastic terms) does not apply. The free energy is minimal with respect to the nematic director field and maximal with respect to the elecric potential . A generalization of the numerical method described above may not converge and a numerical solution of the Lagrangian differential equations appears to be required.

PP acknowledges the support of the Fundação para a Ciência e Tecnologia (FCT) through Grant No. SFRH/BPD/5664/2001.