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# Weighted Scale-Free Networks with Stochastic Weight Assignments

## I Introduction

Many complex systems, including social, biological, physical, economic, and computer systems, can be studied using network models in which the nodes represent the constituents and links or edges represent the interactions between constituents . One of important measures of the topological structure of a network is its connectivity distribution $`P(k)`$, which is defined as the probability that a randomly selected node has exactly $`k`$ edges. In traditional random graphs  as well as in the small-world networks  the connectivity distribution shows exponential decay in the tail. However, empirical studies on many real networks showed that the connectivity distribution exhibits a power law behavior $`P(k)k^\gamma `$ for large $`k`$ . Networks with power-law connectivity distributions are called scale-free (SF) networks. Typical examples of SF networks include the Internet , World-Wide-Web , scientific citations , cells , the web of actors , and the web of human sexual contacts . The first model of SF networks was proposed by Barabási and Albert (BA) . In BA networks two important ingredients are included in order to obtain power law behavior in the connectivity distributions, namely the networks are continuously growing by adding in new nodes as time evolves, and the newly added nodes are preferentially attached to the highly connected nodes. The idea of incorporating preferential attachment in a growing network has led to proposals of a considerable number of models of SF networks  (see also Refs.  and references therein).

In most growing network models, all the links are considered equivalent. However, many real systems display different interaction strengths between nodes. It has been shown that in systems such as the social acquaintance network , the web of scientists with collaborations , and ecosystems , links between nodes may be different in their influence and the so-called the weak links play an important role in governing the network’s functions. Therefore, real systems are best described by weighted growing networks with non-uniform strengths of the links. Only recently, a class of models of weighted growing networks was proposed by Yook, Jeong and Barabási (YJB) . In the basic weighted scale-free (WSF) model of YJB, both the topology and the weight are driven by the connectivity according to the preferential attachment rule as the network grows. It was found that the total weight distribution follows a power law $`P(w)w^\sigma `$, with an exponent $`\sigma `$ different from the connectivity exponent $`\gamma `$. It was also shown analytically that the different scaling behavior in the weight and connectivity distributions are results of strong logarithmic corrections, and asymptotically (i.e., in the long time limit) the weighted and un-weighted models are identical .

In real systems one would expect that a link’s weight and/or the growth rate in the number of links of a node depend not only on the “popularity” of the node represented by the connectivity, but also on some intrinsic quality of the node. The intrinsic quality can be collectively represented by a parameter referred to as the “fitness” . Besides popularity, the competitiveness of a node in a network may depend, taking for example a node being an individual in a certain community, on the personality, survival skills, character, etc.. A newly added node may take into account of these factors beside popularity in their decision on making connections with existing nodes and on the importance of each of the established links. Clearly, there is always a spectrum of personality among the nodes and therefore a distribution in the fitness. While one may argue that factors determining the popularity may overlap with those in fitness, it is not uncommon that popularity is not the major factor on the importance of a connection. For example, we often hear that a popular person actually has very few good friends, and an influential and powerful figure in a network may often be someone very difficult to work with. In the present work, we generalize the WSF model of YJB to study the effects of fitness. In our model, the weights assigned to the newly added links are determined stochastically either by the connectivity with probability $`p`$ or by the fitness of nodes with probability $`1p`$. The scaling behavior of the total weight distribution is found to be highly sensitive to the weight assignment mechanism through the parameter $`p`$.

The plan of the paper is as follows. In Sec. II, we present our model and simulation results. In Sec. III, we derive an analytical expression between the total weight and the total connectivity of a node and provide a theoretical explanation on the features observed in the numerical results. Results on a generalized model with a fitness-dependent link formation mechanism are presented in Sec. IV, together with a summary of results.

## II The Model and Numerical Results

The topological structure of our model follows that of the BA model of SF networks . A small number ($`m_0`$) of nodes are created initially. At each time step, a new node $`j`$ with $`m`$ ($`mm_0`$) links is added to the network. These $`m`$ links will connect to $`m`$ pre-existing nodes in the system according to the preferential attachment rule that the probability $`\mathrm{\Pi }_i`$ of an existing node $`i`$ being selected for connection is proportional to the total number of links $`k_i`$ that node $`i`$ carries, i.e.,

$$\mathrm{\Pi }_i=\frac{k_i}{_lk_l}.$$
(1)
The procedure creates a network with $`N=t+m_0`$ nodes and $`mt`$ links after $`t`$ time steps. Geometrically, the network displays a connectivity distribution with a power law decay in the tail with an exponent $`\gamma =3`$, regardless of the value of $`m`$ .

A weighted growing network is constructed by assigning weights to the links as the network grows. To incorporate a fitness-dependent weight assignment mechanism, a fitness parameter $`\eta _i`$ is assigned to each node . The fitness $`\eta _i`$ is chosen randomly from a distribution $`\rho (\eta )`$, which is assumed to be a uniform distribution in the interval $`[0,1]`$ for simplicity. With probability $`p`$, each newly established link $`ji`$ is assigned a weight $`w_{ji}`$ ($`=w_{ij}`$) given by

$$w_{ji}=\frac{k_i}{_{\{i^{}\}}k_i^{}},$$
(2)
where $`_{\{i^{}\}}`$ is a sum over the $`m`$ nodes to which the new node $`j`$ is connected. With probability $`1p`$, $`w_{ji}`$ is determined by the fitness through

$$w_{ji}=\frac{\eta _i}{_{\{i^{}\}}\eta _i^{}}.$$
(3)
In Eqs. (2) and (3), $`w_{ji}`$ is normalized so that the sum of the weights for the $`m`$ new links is unity, i.e., $`_{\{i^{}\}}w_{ji^{}}=1`$ . For $`p=1`$, our model reduces to the basic WSF model of YJB in which the weights are driven by the connectivity alone . For $`p=0`$, the weights are driven entirely by the fitness of the nodes. For $`0<p<1`$, the present model provides a possible stochastic weight assignment scheme in which a newly added node, e.g. representing some newcomer into a web, considers either the popularity, or the fitness of its connected neighbor in determining the influence of such a connection.

We performed extensive numerical simulations on the model. In our simulations, we studied networks up to $`N=5\times 10^5`$ nodes with $`m=m_0=5`$. For each value of $`p`$, results are obtained by averaging over 10 independent runs. First we study the total weight distribution $`P(w)`$, which is defined as the probability that a randomly selected node has a total weight $`w`$. The total weight of a node $`i`$ is given by the sum of the weights of all links connected to it, i.e., $`w_i=_jw_{ij}`$. Figure 1 shows that $`P(w)`$ behaves as a power law $`P(w)w^\sigma `$, with an exponent $`\sigma `$ that decreases from the value of $`3`$ at $`p=0`$ continuously as $`p`$ increases. For $`p=1`$, $`\sigma =2.4`$, a result in agreement with that of the WSF model of YJB . For $`p=0`$, $`\sigma =3`$ ($`=\gamma `$) showing that $`P(w)`$ follows the same scaling behavior as $`P(k)`$. YJB found that the scaling behavior of $`P(w)`$ depends strongly on $`m`$  in their model. In the present model, we found that the $`m`$-dependence persists for all $`p>0`$. Only when $`p=0`$, $`\sigma `$ becomes independent of $`m`$.

It is also interesting to study the dynamical behavior of the total weight $`w_i(\eta _i,t)`$ of some node $`i`$ with fitness $`\eta _i`$. Fig. 2 shows that $`w_i(\eta _i,t)`$ grows with a power law behavior with time with an exponent $`\delta `$ that depends on $`p`$. For $`p>0`$, $`\delta >\beta `$, where $`\beta =1/2`$ is the exponent characterizing the dynamical behavior of the connectivity $`k_i(t)`$ . For $`p=0`$, $`w_i(\eta _i,t)`$ shows the same scaling behavior as $`k_i(t)`$ with $`\delta =\beta =1/2`$. For $`0<p<1`$, $`\delta `$ depends on the node’s fitness $`\eta _i`$. Thus, the total weight actually shows a multi-scaling dynamical behavior in the range $`0<p<1`$ .

The probability distribution $`P(w_{ij})`$ of the weights $`w_{ij}`$ of individual links is also worth investigating. To suppress statistical fluctuations, Fig. 3 shows the cumulative distribution, $`P(x>w_{ij})`$, instead of $`P(w_{ij})`$, on a log-linear scale. For $`p=0`$, $`P(x>w_{ij})`$ decays exponentially in the tail. Recall that $`P(w)`$ and $`w_i(\eta _i,t)`$ show identical behavior as $`P(k)`$ and $`k_i(t)`$ for $`p=0`$ respectively, and the latter two quantities are not sensitive to the weight assignment scheme. Here $`P(x>w_{ij})`$ shows an exponentially decaying behavior, implying that the weighted and un-weighted models are not totally identical even for $`p=0`$. For $`p>0`$, the tail deviates from an exponential decaying form and decays faster as $`p`$ increases. For $`p=1`$, we recover the results in the YJB model .

## III Analytical Solution

To understand the different behavior between $`w_i(\eta _i,t)`$ and $`k_i(t)`$ (as well as between $`P(w)`$ and $`P(k)`$) found in numerical simulations, we derive an analytical expression for the total weight $`w_i(\eta _i,t)`$ of a node $`i`$ with fitness $`\eta _i`$ at time $`t`$. Following YJB , $`w_i(\eta _i,t)`$ can be expressed as

$$w_i(\eta _i,t)=1+_{t_i^0}^t_m^{\mathrm{}}_0^1\stackrel{~}{P}_i(m,t^{})w_{ji}(\eta _l,k_l)\varrho (k_l)\rho (\eta _l)𝑑\eta _l𝑑k_l𝑑t^{},$$
(4)
where $`\stackrel{~}{P}_i(m,t)`$ is the probability that node $`i`$ is selected for connection to a new node $`j`$ at time $`t`$ for given $`m`$ and it is related to $`\mathrm{\Pi }_i`$ in Eq.(1) by a factor of $`m`$. Here, $`t_i^0`$ is the time at which the node $`i`$ has been added to the system. $`w_{ji}(\eta _l,k_l)`$ is the weight assigned to the link between node $`j`$ and node $`i`$. $`\varrho (k)`$ and $`\rho (\eta )`$ are the probability distributions of $`k`$ and $`\eta `$, respectively. According to the stochastic weight assignment scheme modelled by Eqs. (2) and (3), the weight $`w_{ji}(\eta _l,k_l)`$, on the average, can be written as

$$w_{ji}(\eta _l,k_l)=p\frac{k_i}{k_i+k_l}+(1p)\frac{\eta _i}{\eta _i+\eta _l},$$
(5)
for the simple case of $`m=2`$. Generalization to arbitrary value of $`m`$ is straightforward.

From the connectedness of the SF model, $`\stackrel{~}{P}_i(m,t)`$, $`\varrho (k)`$ and $`k_i(t)`$ are given by

$$\stackrel{~}{P}_i(m,t)=m\mathrm{\Pi }_i=\frac{k_i(t)}{2t},$$
(6)
$$\varrho (k)=mk^2,$$
(7)
$$k_i(t)=\frac{m}{\sqrt{t_i^0}}\sqrt{t}.$$
(8)
Substituting Eqs.(5) - (8) into Eq.(4) and noticing that $`\rho (\eta )`$ is assumed to be a uniform distribution in the interval $`[0,1]`$, the integration in Eq. (4) can be carried out to give

$$w_i(\eta _i,t)[p+2(1p)\eta _i\mathrm{ln}\frac{1+\eta _i}{\eta _i}]k_i(t)\frac{1}{4}p[(\mathrm{ln}\frac{4t}{t_i^0})^24\mathrm{ln}2\mathrm{ln}\frac{t}{t_i^0}]+C,$$
(9)
where $`C`$ is an integration constant. Eq.(9) implies that the different scaling behavior in $`w_i(\eta _i,t)`$ and $`k_i(t)`$ as shown in the simulations are results of the logarithmic correction term, which can be tuned by the parameter $`p`$. For $`p0`$, Eq. (9) gives

$$w_i(\eta _i,t)2\eta _i\mathrm{ln}\frac{1+\eta _i}{\eta _i}k_i(t),$$
(10)
leading to the same scaling behavior of $`w_i(\eta _i,t)`$ and $`k_i(t)`$, as observed in the simulation results. For $`p=1`$ corresponding to the WSF model of YJB , the dynamical behavior of $`w_i(\eta _i,t)`$ deviates most from that of $`k_i(t)`$. For arbitrary $`m`$, $`w_i(\eta _i,t)`$ follows a similar form with $`m`$ dependence coming into the second term on the right hand side of Eq.(9).

## IV Discussion

Our model can be easily generalized to allow for a fitness-dependent link formation mechanism . In the basic model with fitness , the probability $`\mathrm{\Pi }_i`$ that a new link is established with an existing node $`i`$ is determined jointly by the node’s connectivity $`k_i`$ and fitness $`\eta _i`$ with

$$\mathrm{\Pi }_i=\frac{\eta _ik_i}{_l\eta _lk_l}.$$
(11)
To study the effects of fitness, we study a generalization of our model by replacing Eq.(1) by Eq.(11) for link formation, while keeping Eqs. (2) and (3) for weights assignments. The connectivity distribution follows a generalized power law  with an inverse logarithmic correction of the form

$$P(k)\frac{1}{\mathrm{log}k}k^\gamma ^{},$$
(12)
with $`\gamma ^{}=2.255`$. Fig. 4 shows the numerical results for the total weight distribution $`P(w)`$ for three different values of $`p=0`$, $`0.5`$ and $`1`$. It is found that $`P(w)`$ follows the same generalized power law form as $`P(k)`$, but with a different exponent $`\sigma ^{}`$ that depends on $`p`$. For $`p>0`$, $`\sigma ^{}<\gamma ^{}`$. Only for $`p=0`$, $`P(w)`$ and $`P(k)`$ have the same exponent of $`\sigma ^{}=2.25\gamma ^{}`$. For the cumulative distribution $`P(x>w_{ij})`$ of weights of individual links, the numerical results are similar to those shown in Fig. 3.

In summary, we proposed and studied a model of weighted scale-free networks in which the weights assigned to links as the network grows are stochastically determined by the connectivity of nodes with probability $`p`$ and by the fitness of nodes with probability $`1p`$. The model leads to a power law probability distribution for the total weight characterized by an exponent $`\sigma `$ that is highly sensitive to the probability $`p`$. If the weight is driven solely by the fitness, i.e., $`p=0`$, $`P(w)`$ follows the same scaling behavior of $`P(k)`$ with the same exponent $`\sigma =\gamma `$. Similar results were also found in a generalized model with a fitness dependent link formation mechanism. An expression relating the total weight and the total connectivity of a node was derived analytically. The analytical result was used to explain the features observed in the results of numerical simulations. In closing, we note that although the total weight distribution $`P(w)`$ and the connectivity distribution $`P(k)`$ carry different exponents $`\sigma `$ and $`\gamma `$ for $`p>0`$ in our model, $`P(w)`$ still follows a power law, i.e., has the same functional form as $`P(k)`$. The same feature was also found in the generalized model. However, one would expect that in some complex real systems even the functional forms of $`P(w)`$ and $`P(k)`$ may be different. It remains a challenge to introduce simple and yet non-trivial models that give one behavior for the geometrical connection among the constituents and another behavior for the extend of connectivity between constituents.

###### Acknowledgements.

This work was supported by a DFG grant TR 3000/3-3. One of us (P.M.H.) acknowledges the support from the Research Grants Council of the Hong Kong SAR Government under grant number CUHK4241/01P.

FIGURE CAPTIONS

Figure 1: The weight distribution $`P(w)`$ as a function of the total weight $`w`$ on a log-log scale for different values of $`p=0,0.1,0.5,1.0`$. The two solid lines are guide to the eye corresponding to the exponents $`\sigma =2.4`$ and $`3.0`$, respectively.

Figure 2: The total weight $`w_i(\eta _i,t)`$ of a randomly selected node $`i`$ with fitness $`\eta _i`$ ($`=0.75`$) as a function of time $`t`$ on a log-log scale for different values of $`p=0,0.5,1.0`$. The solid line is a guide to the eye corresponding to an exponent $`\sigma =0.5`$.

Figure 3: The cumulative distribution $`P(x>w_{ij})`$ of the weights of individual links as a function of $`w_{ij}`$ on a log-linear plot for different values of $`p=0,0.1,0.5,1.0`$.

Figure 4: The weight distribution $`P(w)`$ as a function of the total weight $`w`$ on a log-log scale for different values of $`p=0,0.5,1.0`$ in a model with fitness-dependent link formation mechanism. The two solid lines are plotted according to the form of Eq.(12), but with an exponent $`\sigma ^{}`$ characterizing $`P(w)`$ that takes on the values $`1.82`$ and $`2.25`$ respectively.


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# Chances for earth-like planets and life around metal-poor stars

## 1. Intro

We do not know whether life is widespread in the Galaxy and the universe. Many factors have to conspire to form habitable earth-like planets, with the right conditions to sustain a biosphere (see the book “Rare Earth” by Ward and Brownlee). One of these factors seems to be a certain amount of heavy elements and metals (C, N, O; Mg, Si, Fe; radioactive elements and also phosphor central to the RNA/DNA world). Therefore the question arises if there is a critical metallicity that has to reached before life can originate. For example, life-bearing planets probably need enough liquid water (containing oxygen) at their surface and a sufficiently strong magnetic field generated in their iron core to shield any incipient lifeforms from lethal external UV radiation and energetic cosmic rays. Both the amount of oxygen (to form water) and the amount of iron (to form a sizable core) are likely to be significantly reduced in a metal-poor galactic environment, such as in the Galactic halo or in globular clusters. We refer to these conditions as Population II conditions, but broaden them to include star and planet formation environments in the Magellanic Clouds, with heavy element abundances between 1/4 solar (LMC) to 1/10 solar (SMC).

In this short note, we argue that planets like Earth are unlikely to form under conditions as metal-poor as the SMC or even the LMC (regions with dust to gas mass ratios as low as 1 : 1000 or 1 : 2000), because with such a reduced dust content any terrestrial planets that may form in circumstellar disks around solar-mass stars (Beckwith & Sargent 1996) will be significantly smaller in size than Earth (perhaps Mercury or Mars size), and hence unable to retain enough of an atmosphere, among other things. Thus we suspect that there is nobody up there in the Galactic halo or in the Magellanic Clouds looking down on us in the Galactic disk!

## 2. Metallicity Dependence for Earth-like Planet Formation

The Earth has been formed by the collisions of some 10 Mars-sized protoplanets, which themselves have been formed through runaway and oligarchic growth of so-called planetesimals (solid bodies with sizes of order of 5 km and masses of the order of 1018 g); see Kokubo & Ida (2000) for runaway and oligarchic growth and Hayashi et al. (1985) for the initial masses of planetesimals at an orbital radius of 1 AU. If we now make the assumption that in a metal-poor environment the dust mass density scales linearly with the metallicity (a reasonable assumption it seems, see Bouchet et al. 1985), we can extrapolate the formalism of Kokubo & Ida (2000) to the case of a metal-poor circumstellar disk with a reduced dust surface mass density, proportional to metallicity ($`Z/Z_{}`$). The result is that the final masses of protoplanets for 1/4 and 1/10 solar metallicity will be scaled down to 0.02 earth masses and 0.005 earth masses, respectively (instead of 0.16 earth masses for solar metallicity), as the mass of a protoplanet ($`M_{proto}`$) scales with the 3/2 power of the dust surface mass density ($`\mathrm{\Sigma }`$):

$$M_{proto}\mathrm{\Sigma }^{3/2}\left(Z/Z_{}\right)^{3/2}$$
(1)
The mass of a protoplanet after oligarchic growth and in a circular orbit is essentially the integrated surface mass density of dust in a ring whose width ($`w`$) is given by the Hill (Roche) criterion:

$$w10\left(\frac{M_{proto}}{M_{}}\right)^{1/3}a$$
(2)
where $`M_{}`$ is the mass of the central star (1 M) and a is the orbital radius (1 AU). We find $`w0.1AU`$ for $`Z/Z_{}=0.1`$. It follows that in the 1/4 or 1/10 solar metallicity cases the orbital spacing of protoplanets is twice or three times as tight as in the solar metallicity case. The growth timescale for protoplanets at $`a=1AU`$ will be about 100,000 to 250,000 yr in the two metal-poor cases, inversely proportional to the surface mass density, i.e. the metallicity. The protoplanet system formed by oligarchic growth will become orbitally unstable on longer timescales (eccentricity pumping and orbit crossing) and will form more massive bodies by collisional accretion. How massive will the most massive terrestrial planet be (the equivalent of the Earth)? Long-term N-body simulations (such as those by Wetherill & Stewart 1993) would need to be carried out, but we can estimate the outcome. We need 5 – 20 sticky collisions (ignoring fragmentation) to grow the protoplanets to the size and mass of Mars (10 % earth mass). The collision time between the protoplanets turns out to be of the order of a few times 108 years, assuming a velocity dispersion of the order of the orbital velocity (30 km/s) and a geometric cross-section for collisions (protoplanet sizes of order 1000 km). This implies these protoplanets may just make it into Mars-like objects in half a Hubble time, but they won’t make it into Earth-sized planets; there is not enough time and there is not enough material within the effective annular region for bigger planets to form.

## 3. A threshold metallicity for life to begin?

In the previous section, we have found that terrestrial planet formation is a sensitive function of metallicity. It seems we need a metallicity rather close to solar (at least half solar) for planets the size and mass of Earth to form. This is due to the non-linear dependence of mass growth and timescales on the surface mass density of dust in the habitable zone (near 1 AU). Decreasing the surface mass density of solid material has a dramatic effect on the final outcome: rather than Earth-like planets we get asteroids and gravel, not suitable for life.

Life depends in many ways on the size and mass of a planet. Firstly, as mentioned before, mass $`M`$ and radius $`R`$ determine the gravity of planet ($`g=GM/R^2`$) which grows roughly proportional to size. Therefore bigger planets can better retain more of an atmosphere, which is crucial for our life (oxygen, ozone, carbon dioxide, water and rain), and may be crucial for other life-forms, too. Secondly, if too small, a planet will not have enough of an iron core to generate a substantial magnetic field by the dynamo effect, which is required to shield the surface from cosmic ray bombardment. Thirdly, if the planet is too small, there is not enough heat generated by the radioactive elements and by the collisional build-up that the planet can sustain volcanic activity and plate tectonics for a long time, both instrumental for the carbondioxide cycle and a stable greenhouse effect. In short, if the planet is too small, it cools off quickly and becomes a dead world.

So far we did not discuss the issue of the formation of a Jupiter-like planet under metal-poor conditions. We know that the presence of Jupiter in the solar system is a big advantage for protecting the earth from late impacts. If Jupiter could not form under metal-poor conditions, because the seed rocky core does not grow large enough to attract and to accrete the gas (Mizuno 1980), we may not have the benign environment and shelter that enables life to blossom – in case low-metallicity conditions somehow manage to produce an Earth after all.

Finally, we don’t know at this point, what would be the the mix of chemical elements on a metal-poor (Pop II) planet. Perhaps gas phase studies of the Magellanic Clouds could help. In any case, oxygen, nitrogen, carbon, and phosphor are needed to make amino-acids, the basic ingredients for life to start. Liquid water with all its wonderful properties is also needed to get going. Will there be relatively less water on a planet that started out with metal-poor initial conditions? Less rain? Will the chemistry and mineralogy develop differently? These are interesting questions to study in the future. Today there are at least some indications that the metallicity of stars with giant planets seems to exceed a critical threshold (Gonzales et al. 2001, Santos et al. 2001).

## 4. Caveats and observational tests

We note that the metallicity bias against Earth-like planet formation can be circumvented if circumstellar disks around Pop II stars are correspondingly smaller at lower metallicity (smaller implies lower disk angular momentum). In this case the smaller dust-to-gas mass ratio is compensated by distributing the dust mass over a smaller disk, thus keeping dust surface mass density as high as in the solar metallicity case. \[It is the dust surface mass density that enters all the equations and causes the diversity of planetary systems (cf. Kornet et al. 2001)\]. By squeezing the disk (by a factor of 2 – 3 for the LMC and SMC metallicity conditions), Earth-like planets around metal-poor stars should be able to form. Perhaps Jupiter-like planets, too, although by a different process: namely by direct gravitational instability of a gas disk, a process which is independent of metallicity and the dust content of a protostellar disk (Boss 2002).

In this context, the search for Jupiter-like planets around thousands of stars of the Pop II Galactic globular cluster Omega Cen may be particularly worthwhile, as this cluster unlike any other globular cluster contains stars with a range of metallicities, thus allowing a new test of the metallicity dependence of planet formation (K. Freeman, personal communication). The Omega Cen cluster (1/30 solar in the mean) is a better choice than the much denser, constant metallicity (1/5 solar) 47 Tuc cluster, where such a search was unsuccessful (Gilliland et al. 2000) and where theoretical expectations were low anyway due to the high stellar density in the cluster (Bonnell et al. 2001).

We also note that, although there are no very old, metal-poor Pop II 1 M stars on the Main Sequence any more, many slightly lower-mass Main Sequence stars (0.8 M) of old age and low-metallicity composition exist in globular clusters (see Baraffe et al. 1997 for models of metal-poor, low-mass stars). Pop II stars of mass below 0.8 M have not yet evolved to red giants and thus would not yet have swallowed their inner planets, should these exist (cf. Sackmann et al. 1993, Schröder et al. 2001). Therefore, life could in principle exist around these stars with stable conditions. Moreover, a metal-poor star of 0.8 M and $`Z=0.1Z_{}`$ is about as bright as a solar metallicity star (cf. Baraffe et al. 1997, their Tables 2 – 5), and their habitable zones could be similar, with the caveat that the metal-poor star generates a lot more UV radiation than the solar-metallicity star. In conclusion: Stellar evolution would allow early Pop II lifeforms to survive, if they ever got off to a start. Thus in principle some life in the universe could be very old, if it has not destroyed itself.

## 5. Life - early on in the cosmic history?

How early in the cosmic history can earth-like planets form, how early can life originate? Lineweaver (2001) wrote an interesting article about the metallicity selection effect retarding the onset of life in the cosmos and hence the number of habitable Earth-like planets. However, he simply assumed a probability for Earth-like planet formation proportional to metallicity and does not take into account the effect of a threshold metallicity, as proposed in this paper. The difference is that in our picture, no suitable planets form until a certain degree of chemical enrichment has happened, while in Lineweaver’s model earth-like planets can form in very metal-poor gas, very early on in the cosmic history, albeit with a correspondingly small probability. We suggest his analysis should be redone including our refined hypothesis of a threshold metallicity. The difference is important, because if there is any chance for life to somehow start in the very early universe (i.e. in the first Gyr), it would have had some 12 Gyr to evolve, which is 3 times more than life as we know it from planet Earth. Then the question “Where are they?” would be an even more serious one.

## Acknowledgement

Thanks to M. Rozyczka and G. Wuchterl for helpful discussions. Thanks to MWFK Brandenburg for a travel grant (HSP-N programme). Thanks to Carol and Ray for bringing us all together on Hamilton Island. Thanks to M. Zadnik for being such a nice room-mate. Thanks to M. Burton for riding the jet-ski with me. Thanks to Ch. Lineweaver and F. Drake for clarifying comments. And thanks to R. D. Cannon for his post-Symposium hospitality in Sydney, including an excursion to Canberra (Mt. Stromlo Observatory).

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text:
# Tight-binding 𝑔 Factor Calculations of CdSe Nanostructures

## I Introduction

The electronic structure and linear optical spectroscopy of semiconductor nanocrystals have been the subject of considerable theoretical attention over the last ten years. The size scaling of excitonic absorptions, excitonic fine structure, and role of atomistic effects such as surface reconstruction, are relatively well understood. Less is known about the behavior of the electronic states in the presence of a magnetic field. Recent experimental demonstrations of long-lived spin coherences in semiconductor nanostructuresAwschalom and Kikkawa (1999) have provided motivation for a detailed fundamental investigation of the behavior of electronic excitations in magnetic fields. The spin lifetimes appear to be longest in nanostructures possessing full three-dimensional confinement, namely quantum dots, where undoped nanocrystals show room temperature spin lifetimes of up to 3 ns,Gupta et al. (1999) considerably larger than the corresponding lifetimes for undoped quantum wells and bulk semiconductors ($`50`$ psec - 1 nsec).Awschalom and Kikkawa (1999) Since lifetimes are typically significantly increased by doping, quantum dots show considerable potential for optimizing long-lived spin degrees of freedom.Wolf et al. (2001)

Despite this experimental promise, to date even the basic magneto-optical phenomena in these nanostructures are not well understood theoretically. Thus, one unexplained phenomenon in the study of semiconductor nanocrystals (NC’s) is the appearance of multiple Lande $`g`$ factors in CdSe quantum dots (QD’s). Time Resolved Faraday Rotation (TRFR) studies of excitons in CdSe QD’s reveal multiple $`g`$ factors for certain dot sizes, with either two or four values detected.Gupta et al. (1999, 2002); Gupta (2002) However, magnetic circular dichroism (MCD) measurements apparently reveal a single $`g`$ factor per exciton state in the two dot sizes studied (19 Å and 25 Å diameter).Kuno et al. (1998) As noted in Ref. Gupta et al., 1999, the Faraday rotation in neutral quantum dots should contain signatures of both electron and hole spins, with the relative contributions determined by the detailed coupling between these in the excitonic state. However there is currently no real understanding of why more than one $`g`$ factor should be observed in TRFR, nor why for one particular size four values are detectable. Some investigators have conjectured that multiple $`g`$ factors may result from excitonic fine structure in the QD energy levels, reflecting the fact that different fine structure levels would be expected to possess different excitonic $`g`$ factors.Kuno et al. (1998) The bright and dark exciton states for CdSe have been predicted to possess quite different excitonic $`g`$ factor values. However fits to magnetic field-dependent polarization-resolved photoluminescence spectra to extract the $`g`$ values for the dark exciton statesJohnston-Halpernin et al. (2001) do not show agreement with corresponding measurements from circular dichroism.Kuno et al. (1998) Moreover, TRFR measurements with excitation energies tuned to different excitonic fine structure states do not appear to show different $`g`$ factors.Gupta et al. (1999) Others have proposed that both the electron and exciton signatures may all be present in TRFR,Gupta et al. (1999) or that multiple values arise from an electronic contribution coexisting with an exciton contribution within an ensemble of QDs.Gupta et al. (2002) Comparison of values extracted from MCD and from TRFR is not straightforward; whereas the effective mass treatment of MCD experiments calculates the exciton $`g`$ factor from a constant electron contribution and a calculated hole $`g`$ factor,Kuno et al. (1998) the treatment of what is hypothesized to be an exciton $`g`$ factor in TRFR experiments is obtained using a calculated electron contribution and uses a fixed hole $`g`$ factor.Gupta et al. (2002)

Theoretical analysis is complicated by the possible contributions of crystal symmetry induced anisotropy in the hole $`g`$ factor, by the effects of exchange coupling in exciton states, as well as by the possible effects of nanocrystal shape and surface contributions. Conversely, experimental efforts to assign the multiple $`g`$ factors observed are complicated by the use of a distribution of randomly oriented nanocrystals having non-uniform size and shape. Efforts to average anisotropy that might arise in a TRFR-measured exciton $`g`$ factor as a result of anisotropy of the hole $`g`$ factor in a hexagonal crystal over an ensemble of randomly oriented QDs do not show qualitative agreement with experiment.Gupta (2002) A recent proposal based on effective mass analysis has suggested that exciton precession is exhibited only by a special subset of the QD ensemble, termed ‘quasi-spherical’, in which there is an effective cancellation between the intrinsic anisotropy due to the hexagonal structure and that due to the nanocrystal shape, and resulting in isotropic $`g`$ factors, while all other shape QDs presumed to exhibit only electron precession.Gupta et al. (2002) We shall term this the isotropically quasi-spherical region, since no explicit aspect ratio range is proposed and the use of the term ‘spherical’ refers only to the three-fold degeneracy of the $`g`$ tensor components. This regime is to be distinguished from the geometrically quasi-spherical region in which the QDs have aspect ratios near unity. In general, the isotropically and geometrically quasi-spherical regimes may or may not be coincident.

In this work we investigate the $`g`$ factors of CdSe nanostructures within the framework of semiempirical tight-binding. Unlike effective mass treatments,Kiselev et al. (1999) this has the advantage of retaining the atomistic nature of the problem, and thereby allowing for realistic treatment of ligand and reconstruction effects at the surface.Pokrant and Whaley (1999) Since it is possible to synthesize a wide variety of CdSe nanostructures, such as rods and tetrapods, in a controlled fashion,Manna et al. (2000) it is useful to have a theory which may be applied to arbitrary structures. To demonstrate this point, we describe here calculations for both CdSe dots and for rods of variable aspect ratio. Additionally, it is possible to create electrically $`n`$-doped dots,Shim and Guyot-Sionnest (2000); Wang et al. (2001) although the $`g`$ factors for these systems have not yet been experimentally determined. To a first approximation, the $`n`$-doped electron $`g`$ factors will be equivalent to those of an electron in the conduction band. In light of this, we describe here theoretical treatments for both $`n`$-doped and excitonic systems. We have endeavored to use only tight-binding parameters applied previously in the literature to treat other properties. In particular, we employ a tight-binding description that was augmented for linear optical properties.Leung et al. (1998) We note that while this use of a parameterization that has not been optimized specifically for magneto-optical properties may limit our ability to obtain quantitatively accurate results, the qualitative physical behavior should nevertheless give us an understanding of the effects of NC size and shape on the anisotropy of the $`g`$ tensor. The calculations in this paper employ tight-binding models of nanocrystals possessing unreconstructed surfaces, using realistic models of surface passivation developed previously.Pokrant and Whaley (1999); Leung et al. (1998); Leung and Whaley (1999) The modifications that might be induced by surface reconstruction will be briefly discussed in the context of calibration calculations made with truncated surfaces.

## II Theory

### II.1 Single particle Hamiltonian

The effective single-particle Hamiltonian is calculated with the nearest- neighbor $`sp^3s^{}`$ basis tight-binding approach, using the standard semiempirical matrix elements,Lippens and Lannoo (1990) transformed from zinc blende to hexagonal crystal structure according to the transformations given in Ref. Pokrant and Whaley, 1999. Numerical diagonalization yields the single particle states, $`\psi _i(𝐫_i)`$, and single particle energies, $`E_i`$ for a given state $`i`$.

### II.2 $`g`$ tensor for a single electron in the conduction level

The derivation of the $`g`$ factor in finite molecular systems is conducted by equating the phenomenological spin Hamiltonian,

$$H_{phenom}=\mu _B𝐁𝐠𝐬,$$
(1)
(where $`\mu _B`$ is the Bohr magneton, $`𝐁`$ is the magnetic field vector, $`𝐠`$ is the so-called $`g`$ tensor, and $`𝐬`$ is the spin-vector), with the theoretical spin Hamiltonian

$$H_{spin}=g_0\mu _B𝐬𝐁+\xi 𝐥𝐬+\mu _B𝐥𝐁.$$
(2)
Here $`g_0`$ is the free-electron $`g`$ factor, $`\xi `$ is the spin-orbit coupling, and $`𝐥`$ is the orbital-angular momentum operator). We have neglected the contribution of hyperfine interactions here. This spin Hamiltonian $`H_{spin}`$ containing all magnetic field and spin-orbit coupling terms, is to be added to a spatial Hamiltonian, $`H_0`$, that is evaluated here within tight-binding.Lippens and Lannoo (1990)

Our method for calculating the $`g`$ tensors of $`n`$-doped systems follows the theoretical treatment made for finite molecular systems by Stone, which treats $`H_{spin}`$ as a second order perturbation.Stone (1963) Similar Extended Hückel treatments of organometallic compoundsKeijzers et al. (1972) and small radicalsMinaev (1974) have also been reported. The $`g`$ tensor for a doublet radical, corresponding to a single unpaired electron spin, is given by

$$g_{ij}=g_0\delta _{ij}+2\underset{k,n0}{}\frac{\psi _0\left|\xi _k(r_k)𝐥_k^i\right|\psi _n\psi _n\left|𝐥_k^j\right|\psi _0}{E_0E_n},$$
(3)
where $`\{i,j\}`$ are Cartesian components, $`g_0`$ is the free electron $`g`$ factor, $`\psi _0`$ denotes the single-particle eigenvector corresponding to the unpaired electron state, $`n`$ runs over all of the doubly-occupied and virtual orbitals, $`\xi _k(r_k)`$ is the spin-orbit coupling as a function of $`r_k`$, and $`𝐥_k^i`$ is the orbital angular momentum operator component in the $`i`$th Cartesian direction centered on the $`k`$th atom. We assume that the additional doping electron can simply be placed in the lowest unoccupied molecular orbital that is derived from the single-particle calculation. We have also neglected the gauge-correction term,Stone (1963) e.g., for $`g_{zz}`$,

$$\frac{m}{\mathrm{}^2}\psi _0\left|\underset{k}{}\left(x_k^2+y_k^2\right)\xi _k(r_k)\right|\psi _0.$$
(4)
This is justified since both Stone’s analysis and our own preliminary calculations indicate that the magnitude of this term is small. However, as discussed at the end of this section, as well as in Section IV.2, our estimation of this term is dependent on the magnitude of the transition dipole matrix elements, and hence dependent on the parameterization of these values.

We expand the $`n`$-th single-particle state in terms of the basis of atomic orbitals at the $`k`$ site,

$$|\psi _n=\underset{k}{}|\chi _{(k)}^{(n)}=\underset{k}{}\left\{c_{(s,k)}^{(n)}|s,k+c_{(p_x,k)}^{(n)}|p_x,k+c_{(p_y,k)}^{(n)}|p_y,k+c_{(p_z,k)}^{(n)}|p_z,k+c_{(s^{},k)}^{(n)}|s^{},k\right\}.$$
(5)
Here the ket form of $`\chi _{(k)}^{(n)}`$ is to be understood as consisting of all the atomic ($`\{sp^3s^{}\}`$) orbitals on site $`k`$, with coefficients included according to the expression in Eq. (5). We now introduce two approximations to simplify the evaluation of the spin-orbit coupling and orbital angular momentum matrix elements in Eq.(3), following Stone.Stone (1963) First, since the spin-orbit coupling is $`\xi (r)r^3`$, then $`\xi _k(r_k)`$ is effectively zero except near atom $`k`$, and thus

$$\psi _0\left|\xi _k(r_k)𝐥_k^i\right|\psi _n\chi _{(k)}^{(0)}\left|\xi _k(r_k)𝐥_k^i\right|\chi _{(k)}^{(n)}\xi _k\chi _{(k)}^{(0)}\left|𝐥_k^i\right|\chi _{(k)}^{(n)},$$
(6)
where $`\xi _k`$ is the spin-orbit coupling constant for atom $`k`$, which has been parameterized for semiconductor systems by Chadi:Chadi (1977) $`\xi _{Cd}=0.151\mathrm{eV}`$, $`\xi _{Se}=0.32\mathrm{eV}`$. Since, in our current model for CdSe, the oxygen ligands are modeled as consisting of an $`s`$-orbital only,Leung et al. (1998) they contribute no spin-orbit coupling. This may be justified by noting that $`\xi _O=0.0187\mathrm{eV}`$ is an order of magnitude smaller than $`\xi _{Cd}`$.Morton et al. (1962) Second, for the orbital angular momentum matrix element,

$$\psi _n\left|𝐥_k^j\right|\psi _0=\underset{k^{},k^{\prime \prime }}{}\chi _{(k^{})}^{(n)}\left|𝐥_k^j\right|\chi _{(k^{\prime \prime })}^{(0)},$$
(7)
using the relation $`l_k=l_k^{}+\mathrm{}^1𝐫_{kk^{}}\times 𝐩`$. Assuming that the atomic orbitals are approximate eigenfunctions of parity, we can show that for Eq.(6) not to vanish, the matrix elements of $`𝐩`$ must vanish. In addition, a tight-binding treatment assumes that overlap between orbitals on different atoms is zero, leading to

$$\psi _n\left|𝐥_k^j\right|\psi _0\underset{k^{}}{}\chi _{(k^{})}^{(n)}\left|𝐥_k^{}^j\right|\chi _{(k^{})}^{(0)}.$$
(8)
Combining these two approximations, Eq.(3) becomes

$$g_{ij}=g_0\delta _{ij}+2\underset{n0}{}\frac{\left(\underset{k}{}\xi _k\chi _{(k)}^{(0)}\left|𝐥_k^i\right|\chi _{(k)}^{(n)}\right)\left(\underset{k^{}}{}\chi _{(k^{})}^{(n)}\left|𝐥_k^{}^j\right|\chi _{(k^{})}^{(0)}\right)}{E_0E_n}.$$
(9)
We have used $`|E_0E_n|<0.05\mathrm{meV}`$ as the criterion for degeneracy in the calculations reported here.

Though the first approximation, Eqs. (6) - (7), is quite reasonable, one might question the validity of the second approximation, Eq.(8). Indeed, in semiempirical Intermediate Neglect of Differential Overlap (INDO) type calculations, Törring et al. (1997); Hsiao and Zerner (1999); Bratt et al. (2000) it has been found numerically that this is not a good approximation. For the general element $`\chi _{(k)}^{()}\left|𝐥_k^{}^i\right|\chi _{(k^{\prime \prime })}^{()}`$, there are five different equality or nonequality relations between $`k`$, $`k^{}`$, and $`k^{\prime \prime }`$ (i.e., $`k=k^{}=k^{\prime \prime }`$, $`k=k^{}k^{\prime \prime }`$, $`k=k^{\prime \prime }k^{}`$, $`k^{}=k^{\prime \prime }k`$, $`kk^{}k^{\prime \prime }`$). Evaluating these in the atomic basis, using the relations $`l_k=l_k^{}+\mathrm{}^1𝐫_{kk^{}}\times 𝐩`$ and $`p_\alpha =im_e\mathrm{}^1[H,\alpha ]`$, and taking the overlap between orbitals on different atoms as zero (which is an assumption of the tight-binding formalism itself and not introduced in our derivation), then the correction term that must be added to the $`\alpha `$ component ($`\alpha ,\beta ,\gamma `$ Cartesian components) of Eq.(8) is

$$\underset{k^{}nn(k)}{}\underset{\genfrac{}{}{0pt}{}{k^{\prime \prime }nn(k)}{k^{\prime \prime }k^{}}}{}ϵ_{\alpha \beta \gamma }\left(\frac{m_e}{i\mathrm{}^2}\right)r_{kk^{\prime \prime }}^{(\beta )}\chi _{(k^{})}^{(n)}\left|[r^{(\gamma )},H_0]\right|\chi _{(k)}^{(0)},$$
(10)
where $`ϵ_{\alpha \beta \gamma }`$ is the Levi-Civita symbol, $`nn(k)`$ indicates nearest neighbors of the $`k`$-th atom, $`m_e`$ is the electron rest mass, $`r_{kk^{\prime \prime }}^{(\beta )}`$ is the $`\beta `$ component of the distance between atoms $`k`$ and $`k^{\prime \prime }`$, $`r^{(\gamma )}`$ is the $`\gamma `$ component of the position operator, and $`H_0`$ is the tight-binding Hamiltonian. In the present tight-binding description that is augmented for optical properties, the matrix elements of $`r^{(\gamma )}`$ are obtained from the empirical transition dipole matrix elements.Leung et al. (1998) We have calculated the effect of this correction on the $`g`$ factor for all dots and rods. In no case did it make a difference of more than $`10^5`$ in the $`g`$ factor. Since this is beyond the inherent accuracy of tight-binding, we conclude that this contribution may be omitted, substantially reducing the computational cost.

### II.3 Electron $`g`$ tensor for a pair of electrons in separate levels

In the case of neutral, undoped nanocrystals, unpaired spin (leading to a measurable electron spin resonance (ESR) signal) is caused by the creation of an exciton. It is often stated that in a particular NC, one may observe either an electron $`g`$ factor due to only the conduction band electron as a result of rapid hole dephasing, or else a single $`g`$ factor that results from exciton precession.Rodina et al. (2002); Gupta et al. (2002) The hole is assumed not to precess and its $`g`$ factor is used as a fitting parameter in the effective mass expression for the exciton $`g`$ factor.Gupta et al. (2002) The electron $`g`$ factor in this situation is to a first approximation, the same as the conduction electron $`g`$ factor calculated in the previous section.

However, there is also the possibility, analogous to molecular ESR, in which an electron $`g`$ factor is observed which is due to multiple unpaired electrons. For an arbitrary number of unpaired spins in single-electron levels $`p`$, having total spin $`S`$, Eq.(3) becomes Stone (1963)

$$g_{ij}=g_0\delta _{ij}+\frac{1}{S}\underset{p}{}\underset{np}{}\underset{k}{}\frac{\psi _p\left|\xi _k(r_k)𝐥_k^i\right|\psi _n\psi _n\left|𝐥_k^j\right|\psi _p}{E_pE_n}.$$
(11)
Only the electron configuration of highest multiplicity is observed in ESR (and thus treated here), since the others have non-zero electric dipole matrix elements with lower multiplicity configurations. In our case, this corresponds to the $`S=1`$ triplet (“dark”) exciton-like state, with neglect of electron-hole correlation.

We remark that this approach is not generally applicable to the treatment of the exciton $`g`$ factor. In general, one needs to consider the effect of the magnetic field on the total angular momentum $`J=L+S`$ of the particle. However, in the $`n`$-doped case our state is a nondegenerate doublet ground state and as such may be represented by a real wavefunction; as a result $`L=0`$, allowing us to perform the treatment above. This does not hold if one considers mixing with excited electronic configurations. Taking into account the effect of magnetic field on $`J`$ with a non-perturbative treatment of $`H_{spin}`$ leads to similar trends in the anisotropy, however with significantly lower magnitude of electron g-factors, in better quantitative agreement with experiment. \[P. C. Chen and K. B. Whaley, to be published.\]

## III Results

### III.1 Building Nanocrystals

The crystal structures used here for the dots are the same as those used in previous tight-binding studies.Leung et al. (1998); Pokrant and Whaley (1999) These crystals are facetted with $`C_{3v}`$ symmetry. They incorporate ligand effects through a semiempirical oxygen-like “atom” that fully saturates the cadmium surface sites. The surface selenium atoms possess dangling bonds. A set of calibration calculations that removed the dangling bonds, i.e., truncated the surface Se atoms, was also performed in order to provide some assessment of the effect of dangling bonds on the magnitude of the $`g`$ factors. To construct the nanocrystal rods, we used the largest dot as a template for the crystal structure, and then removed successive layers of the sides parallel to the non-wurtzite axes in order to arrive at the desired rod diameter. Surface ligands were added using the hydrogen-addition function in PC Spartan 2002, and then the Cd-ligand bond lengths were lengthened to 2.625 Å using a perl script. Two series of rods were studied, possessing smaller or larger cross-sections. The first (smaller) series has diameter 21.4 Å $`\times `$ 24.79 Å, and the second (larger) series has diameter 32.3 Å $`\times `$ 45.5 Å. Note that since the crystal is in fact hexagonal, two dimensions are required to completely specify the cross-section of each rod, although we shall loosely distinguish the two series by their effective “diameters”. In both series, the shorter rods were created by removing two planes (of total width 3.5 Å) of atoms perpendicular to the wurtzite axis, in addition to the removal of layers from the sides parallel to this axis. This additional removal was necessary to keep the surface characteristics similar on all rod surfaces. This procedure for creating rods removes the $`C_{3v}`$ symmetry of the nanocrystals, but does result in faceted rods possessing shapes that are qualitatively in agreement with the shapes characterized experimentally by transmission electron microscopy.Carter et al. (1997) Additionally, in order to lengthen the rods, the structure of the preceeding 7.0 Å in the wurtzite axis direction was duplicated and translated. Figure 1 shows cross-sections for the two series of rods employed here. Cross-sections of the $`C_{3v}`$ symmetry dots are shown in Ref. Leung et al., 1998.

### III.2 $`n`$-doped systems

#### III.2.1 Dots

We calculated the $`g`$ tensor for $`n`$-doped dots with diameters ranging from approximately 17 Å - 50 Å. Note that since these calculations are atomistic, the dots are faceted and are therefore only approximately spherical. The effective sphericity is given in Ref. Leung et al., 1998. The $`g`$ factor results for oxygen-passivated nanocrystals are shown in Figure 2a. We found the $`g`$ factors to be relatively size-independent, and to possess average $`g`$ factor values of $`2`$. We have determined values for the anisotropic components as $`g_{}2.010`$ and $`g_{}2.004`$. These components are identified by their degeneracy, with $`g_{}`$ being two-fold degenerate, and $`g_{}`$ being singly degenerate. This small value of anisotropy would be extremely difficult to resolve experimentally, and the near-spherical shape dots are thus expected to appear “isotropic”.

#### III.2.2 Rods

We calculated the $`g`$ tensor for $`n`$-doped rods of diameters 32.3 Å $`\times `$ 45.5 Å and 21.4 Å $`\times `$ 24.79 Å for various lengths, shown in Figures 2b and 2c-d, respectively. We found that in both cases the $`g`$ factor changes abruptly when the length of the rod is approximately 1.3 times the diameter. The anisotropic components in both cases experienced a similar discontinuity. For the smaller diameter (21.4 Å $`\times `$ 24.79 Å) rod, the discontinuity is between $`g_{iso}=1.998\pm 0.023`$ (from 14.0 Å - 28.0 Å) and $`g_{iso}=1.913\pm 0.020`$ (from 31.5 Å - 45.5 Å), or $`\mathrm{\Delta }g_{iso}=0.085\pm 0.043`$ between the 28.0 Å and 31.5 Å crystals. This region is shown as an inset in Figure 2c. Note that since this is a discrete atomistic treatment, we cannot “cut” the crystal at distances less than the 3.5 Å spacing. For the larger diameter (32.3 Å $`\times `$ 45.5 Å) rod, we calculated $`\mathrm{\Delta }g_{iso}=0.3`$, with the discontinuity in the isotropic $`g`$ factor at approximately 1.3 times the smaller dimension of the diameter (between 38.5 Å and 42.0 Å). Since this dot-rod transition discontinuity is at least an order of magnitude greater than the TRFR resolution,Gupta et al. (2002); Gupta (2002) it should be possible to measure this effect and could provide a useful method of examining aspect ratios during nano-rod synthesis. Furthermore, it is worth noting the large deviation from the free electron $`g`$ factor and large $`g`$ anisotropy that is possible by manipulation of shape alone, as demonstrated in the highly elliptical dots (Figures 2b and 2c). In the case of the larger rods, we observe that the $`g`$ factor is anisotropic for the dot-like structures, then becomes essentially isotropic for crystals between the length of 42 Å to 71 Å, and then becomes anisotropic again for longer rod structures. This appears to bound the isotropically quasispherical region between aspect ratios $`1.32`$. In the case of the smaller rods, both the isotropic and anisotropic components experience large changes as a function of size. This is to be expected when making a size study of small structures based on an atomistic model, since adding a layer of atoms to a small system provides a large perturbation of shape.

### III.3 Neutral Systems

#### III.3.1 Dots

We evaluated the $`g`$ factor for an electronic configuration with parallel spin electrons in conduction and valence band edge states (which we will refer to as the “excitonic electron” $`g`$ factor) for each of the dot sizes treated in Section III.2.1 using the approach discussed in Section II.3. Examining the results in Figure 3a, the largest of the dots treated theoretically here is comparable to the smallest dot treated experimentally, but there is no quantitative agreement with the experimentally measured $`g`$ factors of $`1.63\pm 0.01`$ and $`1.565\pm 0.002,1.83\pm 0.01`$ for the 40 Å and 50 Å diameter dots, respectively.Gupta et al. (2002); Gupta (2002); Gupta et al. (1999) However, qualitatively, we note that there are no anisotropies larger than a factor of approximately $`0.1`$.

#### III.3.2 Rods

The excitonic electron $`g`$ factors for the rods treated in Section III.2.2 are shown in Figures 3b and 3c. The discontinuity at aspect ratio 1.3 is still present but is reduced by an order of magnitude for both rod sizes as compared to the $`n`$-doped electron $`g`$ factor. However, the presence of an isotropically quasi-spherical region is the same for the electron in the excitonic system as for the $`n`$-doped electron $`g`$ factor.

### III.4 Truncated Surface Calculations

Surface reconstruction is an important factor in the optical spectroscopy of small NCs. Leung and Whaley (1999) One result of surface reconstruction for CdSe nanocrystals passivated by oxygen ligands is to move the Se dangling bonds away from the band edge to lower energies. To a first approximation, this can be modeled by removing the dangling selenium bonds on the surface of the NC. To ascertain the qualitative effect of surface reconstruction on our results, we performed the calculations for truncated nanocrystals without the dangling selenium bonds. Results are shown in Figures 4 and 5 for the $`n`$-doped electron and excitonic electron respectively.

Overall, we found the effect of surface truncation to be a decrease in magnitude of the $`g`$ factor. For dots and for the 32.3 Å $`\times `$ 45.5 Å diameter rods, the behaviour of the $`g`$ factor components is qualitatively similar for both dangling and non-dangling cases. The apparent degeneracy of two of the $`g`$ components in the dangling bond calculations (Figures 2b and 3b) is broken in the truncated calculations (Figures 4b and 5b). For the smaller, 21.4 Å $`\times `$ 24.79 Å diameter rods, (Figures 4c and 5c) the behavior of the $`g`$ components for surface truncated systems is qualitatively different. In particular, the $`g`$ factor becomes isotropic at aspect ratio $`3`$ for both the $`n`$-doped (Figure 4c) and excitonic (Figure 5c) electron $`g`$ factors. Since one would expect the smaller crystals to show a more profound change due to their larger surface area to volume ratio, it is not entirely surprising that the behavior of small rods deviates from that of larger rods. The results suggest that surface reconstruction is an important effect for the $`g`$ factors of small nanocrystals in both quantitative and qualitative terms, and warrants more detailed investigation.

### III.5 Orbital Character

To examine the origin of the discontinuity in the $`g`$ factor at aspect ratio $`1.3`$, the appearance of isotropic regions, and the general qualitative behavior of $`g`$, we examined the character of the near band-edge orbitals. For the conduction band edge state and nine states above as well as the valence band edge state and nine states below, we calculated the fractional contribution of the various types of atomic orbitals to the given molecular orbital. The results for the 32.3 Å $`\times `$ 45.5 Å rod are shown in Figure 6. The left panels show the orbital contributions with the inclusion of dangling Se surface bonds, and the right panels show the results from truncated nanocrystals with the dangling Se bonds removed. Shown within each figure are graphs for the orbital contributions where the maximum fractional content exceeded 0.15. Dotted lines depict the the conduction band edge and higher states, and solid lines depict the valence band edge and lower states.

Qualitatively, the fractional orbital content of the conduction and valence band edge states behave similarly for both types of surface treatments. There is an increase in the Cd-$`s`$ contribution at aspect ratio $`1.3`$, which then decreases at aspect ratio $`2.5`$, corresponding to a simultaneous decrease of the Se-$`p`$ contributions. While the behavior of the valence and conduction band edge states themselves are relatively unaffected by the surface treatment, truncating the dangling Se surface bonds appears to be a reduction in the Se-$`p`$ content for the other states. This is not surprising, in light of the similarity between the $`g`$ factor behavior for the dangling and truncated calculations.

Results for the smaller rods are more complicated, and are not shown. Although the Cd-$`s`$ atomic orbital contribution is similar for both surface treaments, the Se-$`p`$ level is qualitatively different.

## IV Discussion

### IV.1 Shape-Controlled $`g`$ factor Discontinuity

#### IV.1.1 Relation to HOMO/LUMO Wavefunction

The result concerning the discontinuity in the $`g`$ factor for CdSe rods at the 1.3 aspect ratio suggests that small size differences in the growth axis length can have large effects on both the magnitude and the anisotropy of the $`g`$ factor. An examination of CdSe rods using the semiempirical pseudopotential method by Hu et al.Hu et al. (2002) studied changes in the electronic states as a function of rod length. In particular, level crossing occurs between the two highest occupied orbitals (i.e., the HOMO and the level below it, HOMO-1) at an aspect ratio of $`1.3`$, and of the HOMO-4 and HOMO-5 levels at an aspect ratio of $`2`$. In each case this level crossing involved a change in relative contributions of Se $`4p_z`$ and Se $`4p_{x,y}`$ levels, matching linearly polarized emission spectroscopic results.Hu et al. (2001) We observe qualitative agreement with these results, as discussed in Section III.5. However, since the pseudopotential study of Hu et al., does not include surface reconstruction effects, the details for small nanocrystals may differ. It is obvious, however, that these changes in the orbital arrangement will have a large effect on the $`g`$ factor, as it is dependent on the orbital angular momentum of the state in question.

Additionally, we have performed calculations in which we turned off the wurtzite crystal field correction in our non-truncated surface calculations to assess the role of the crystal symmetry on the $`g`$ factor discontinuity. For both rods, this resulted in splitting the approximately degenerate $`g`$ levels in the regions outside of the range of aspect ratio $`1.32`$, but the existence of an isotropic region as well as the discontinuity in the isotropic $`g`$ factor persisted. This suggests that the discontinuity and isotropic region that we observe are shape effects, rather than simply a cancellation of the wurtzite crystal field, as proposed in the “quasi-spherical” model.Gupta et al. (2002)

#### IV.1.2 Connection to Experimental Observation of Multiple $`g`$ factors

We conjecture that this discontinuity effect may play a role in the existence of four $`g`$ factors in the experiments on 57-Å radius quantum dots. This size dot is unique in showing four $`g`$ factors: both slightly smaller and larger dots display only two.Gupta et al. (1999, 2002); Gupta (2002) It is well known that the so-called “dots” are in fact elliptical; empirically observed relations for the ellipticity of quantum dots as a function of size, based on transmission electron microscopy data, give an aspect ratio of $`1.34`$ for the 57-Å dot, whereas other dots have either smaller or larger aspect ratios.Leung et al. (1998); Kadavanich (1997); Gupta et al. (2002) Since the size control is on the order of $`\pm 5\%`$, this suggests that unlike the other samples studied, the size distribution of the 57-Å dot may in fact span the discontinuity we observe here. We have tabulated the dot size, number of $`g`$ factor components observed, and aspect ratios in Table 1. This suggests two possible situations that may give rise to four $`g`$ components. The first scenario assigns the components as resulting from an exciton and an isotropic electron component (as assigned in effective mass studiesGupta et al. (2002); Gupta (2002)) deriving from the portion of the NC ensemble in the isotropically quasispherical region, plus two anisotropic electron components from the lower aspect ratio portion of the ensemble. The second possible assignment arises from one electron $`g`$ factor and one exciton $`g`$ factor on either side of the discontinuity. It is our hope that this analysis will encourage TRFR experiments on even more precisely size selected nanocrystal samples, as well as on $`n`$-doped nanocrystalline systems, in order to distinguish between these assignments.

### IV.2 Extensions

There are several limitations of this study. The first is due to the use of a $`sp^3s^{}`$ semiempirical basis. In particular, the $`s^{}`$ orbital was introduced by Vogl et al. with the intent of mimicking $`d`$-orbitals.Vogl et al. (1983) While satisfactory for optical calculations, this orbital has no angular momentum, since $`l=0`$ for $`s^{}`$, as opposed to $`l=2`$ for $`d`$. To go beyond this initial analysis, one might have to include $`d`$-orbitals (i.e., use a $`sp^3d^5`$ or $`sp^3d^5s^{}`$ tight-binding basis) or else to include angular momentum for the $`s^{}`$ orbital empirically. Additionally, it is not clear that the semiempirical basis accurately corresponds to the eigenfunctions of angular-momentum that we attribute to it via $`s`$, $`p`$, etc., labels. Second, the ligand model treats oxygen as an $`s`$-orbital only, neglecting any angular momentum contributions. As mentioned in Section II.2, this is partially justifiable by the much smaller spin-orbit coupling of oxygen compared to Cd or Se. However, for small crystals we expect this may fail, since the ratio of ligands to semiconductor atoms increases. Again, it may be necessary to include a larger basis (i.e., $`p`$-orbitals on the oxygen atoms) or to determine an empirical correction to account for this effect. Third, while we found the correction to Stone’s second approximation, Eq.(10), to be negligible, this is dependent on the validity of the transition dipole matrix elements, which were empirically devised to reproduce optical spectra, Leung et al. (1998), and as a result may not be applicable to magneto-optical problems. Fourth, the neglect of off-site terms in the evaluation of the angular-momentum matrix elements (Eqs. 7, 8) further decreases the magnitude of the shift from the free-electron $`g`$ factor. If a more quantitative analysis were desired, one could directly parameterize these angular-momentum matrix elements by fitting to bulk or to ab initio calculations of the $`g`$ factor in small clusters. To our knowledge, the latter has not been performed for CdSe, although there exist separate studies of density functional theory (DFT) calculations on CdSe clusters of sizes up to $`200`$ atomsTroparevsky et al. (2001) as well as methods to calculate the $`g`$ tensor using DFTPatchkovskii and Ziegler (2001). Finally, while treating the spin Hamiltonian perturbatively is satisfactory in organic and organometallic molecules,\[cite: 23\] this approximation may not be as appropriate for the quantitative description of semiconductor systems, due to the larger spin-orbit coupling constants. Nevertheless, the qualitative trends with respect to shape observed here do also appear to hold when the spin Hamiltonian is treated non-perturbatively. \[P. C. Chen and K. B. Whaley, to be published.\]

The issue of surface effects is complicated by the shape dependence of the $`g`$ factor. To proceed in future work, it may be most effective to decouple these two effects. To examine the effect of shape alone (ignoring surface reconstruction effects), one may modify the existing effective mass treatments of the $`g`$ factor in spherical nanocrystals to treat rods. This would have the added benefit of being able to treat the larger experimental nanocrystal sizes, in particular the 57 Å dot, to test whether the discontinuity in the $`g`$ factor at aspect ratio 1.3 is present for larger size crystals. Second, since we have seen indications that surface reconstruction may have substantial qualitative effects on the behavior of the $`g`$ factor in small nanocrystals, one may apply the tight-binding surface reconstruction method (via total energy minimization) previously applied to CdSe nanocrystals,Pokrant and Whaley (1999) in order to resolve the differences between the dangling Se-bond and truncated surface calculations, and to determine whether this plays a role in why the smallest dot studied in TRFR experiments shows only one $`g`$ factor component.Gupta et al. (2002); Gupta (2002)

## V Summary

We have developed a tight-binding theory for the Lande $`g`$ tensor for electrons in $`n`$-doped and excitonic systems, which we have applied to CdSe quantum dots and rods. For $`n`$-doped systems, we found the electron $`g`$ factor for approximately spherical dots to be independent of dot size, while a discontinuity in the $`g`$ factor appears as the c-axis is extended to form rod-like structures. Similar behavior is observed for excitonic electrons, although the magnitude of both the $`g`$ factor and its discontinuity was found to be dependent on the treatment of dangling surface Se bonds. We also observe the existence of a isotropically quasispherical regime between aspect ratio $`1.32`$ in all cases. This appears to correspond to the “quasi-spherical hypothesis” suggested in the effective mass treatments of the $`g`$ factor.Gupta et al. (2002) However, whereas the previous treatments consider this as arising from the cancellation of wurtzite crystal field effects on $`g`$ by shape terms, the isotropic region we observe here appears to be due primarily to shape effects, and occurs even in the absence of the wurtzite crystal field. Comparison with available experimental TRFR data indicates that the discontinuity between the anisotropic and isotropic regions offers a possible explanation for multiple $`g`$ factors.

Note Added in Proof. An effective mass treatment for rod-shaped wurtzite nanocrystals has recently been presented by Li and Xia, but the method has not yet been applied to the calculation of $`g`$ factors. \[cite: X.-Z. Li and J.-B. Xia, Phys. Rev. B. 66, 115316 (2002)\].

## VI Acknowledgements

We would like to thank Kenneth Brown for many insightful conversations. J.S. thanks the National Defense Science and Engineering Grant (NDSEG) program and U.S. Army Research Office Contract/Grant No. FDDAAD19-01-1-0612 for financial support. K.B.W. thanks the Miller Institute for Basic Research in Science for financial support. This work was also supported by the Defense Advanced Research Projects Agency (DARPA) and the Office of Naval Research under Grant No. FDN00014-01-1-0826.


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# 𝑡𝑡̄ CROSS-SECTION AND FORWARD-BACKWARD ASYMMETRY AT CLIC

## 1 Introduction

The Standard Model predicts top quark production cross-section of 20 fb at 3 TeV. Accurate determination of the cross-section as well as the forward-backward asymmetry allows to test the SM. Deviations from the SM predictions could give indirect evidence of $`Z^{}`$ bosons, or, the measurements could be used to exclude the bosons to masses much higher than the $`\sqrt{s}`$ of the collider .

The main background to be considered is $`e^+e^{}W^+W^{}`$ with gluon radiation. This process is important as the cross-section is almost two orders of magnitude larger than that of the signal process. The irreducible background from $`e^+e^{}bWbW`$ has cross-section of 2.6 fb.

Pythia 6.1 was used to generate processes $`e^+e^{}\gamma ^{}/Z^0q\overline{q}`$ and $`e^+e^{}W^+W^{}`$. The detector response was simulated by Simdet 4.0 with CLIC settings, the beam spectrum was obtained using Calypso, and Hades was used for $`\gamma \gamma `$ background, integrating over four bunch crossings.

## 2  Event Reconstruction

The $`e^+e^{}t\overline{t}`$ events have three possible topologies, which require different treatment in the reconstruction. The top quarks are expected to decay $`tbW`$. The $`W`$ boson can decay either to leptons, $`W\mathrm{}\overline{\nu }`$, or to quarks, $`Wq\overline{q}`$. The event is called hadronic (46 %), if both $`W`$ bosons decay to quarks, leptonic (10 %), if they both decay to leptons, and semileptonic (44 %), if one $`W`$ decays to hadrons and the other to leptons. Only those top quarks with the $`W`$ boson decaying to hadrons can be accurately reconstructed.

The main challenge in the reconstruction comes from jet clustering. It is assumed that a hadronically decaying $`t`$ produces three jets and a leptonically decaying $`t`$ one jet and an isolated lepton. Therefore the number of jets in the event is forced to be either six (hadronic case) or four (semileptonic case). However, the angles between the produced quarks are rather small, typically of the order of $`0.2`$ rad. Also especially the $`b`$ jets can be very soft, with energies less than typical gluon jet energies. Therefore, the $`b`$ jet may be merged with one of the jets from $`W`$, or the $`W`$ jets merged together, with an additional gluon jet reconstructed.

The event reconstruction was started with lepton tagging. The tagged leptons were required to have $`E_{\mathrm{}}>50`$ GeV and no other tracks within 0.01 rad. The efficiency to tag a lepton was assumed to be $`90`$ %. Jets were reconstructed using the JADE algorithm, requiring six jets when there were no tagged leptons in event and four jets otherwise. Jet $`b`$-tagging was then performed, assuming 85 % efficiency to identify a $`b`$ jet, 30 (10) % efficiency to mistag a $`c`$ ($`uds`$) jet. Only events with 1, 2 or 3 $`b`$-tagged jets were considered further.

It was assumed that each top consists of one $`b`$-tagged jet and between one and three non-$`b`$-tagged jets. Among the non-$`b`$-tagged jets, the combination that gave reconstructed mass closest to $`m_W`$, was searched. When no leptons were tagged in the event, the combinations of jets with two reconstructed tops that minimised $`|m_tm(t_1)|+|m_tm(t_2)|+|m_Wm(W_1)|+|m_Wm(W_2)|`$ was selected. In events with tagged leptons, only one top was reconstructed and thus the combination with the smallest $`|m_tm(t)|+|m_Wm(W)|`$ was chosen.

Reduction of the background was performed based on jet energies, number of tracks in each jet and the distances between the jets. Typically $`WW`$ pair events have two very energetic jets and the rest of the jets are very soft, while in signal events all the jets tend to be in the mid-energy range. Based on the distributions, for each event a probability was calculated for the event to be a signal event, $`WW`$ pair event or $`e^+e^{}b\overline{b}`$ event. Also probabilities that the event is hadronic, leptonic or semileptonic signal event were obtained for use in the asymmetry measurement.

## 3 Cross-section Measurement

For the cross-section measurement, events were required to have more than $`70`$ % probability to be a signal event if two or three of the jets were $`b`$-tagged, and more than $`80`$ % probability, if only one jet was $`b`$-tagged. Only events where the reconstructed masses satisfied $`40`$ GeV/$`c^2<m_W<110`$ GeV/$`c^2`$ and $`115`$ GeV/$`c^2<m_t<240`$ GeV/$`c^2`$ were selected. The efficiency to select $`e^+e^{}t\overline{t}`$ events and the fraction of these signal events in the selected sample after each selection are given in Table 1.

The obtained efficiency of $`24`$ % translates to $`1.4`$ % accuracy in the cross-section determination. The reconstruced top mass distribution is depicted in Figure 1.

Table 1: Signal event selection efficiency and purity for the cross-section measurement.

|  | Efficiency (%) | Purity (%) |
| --- | --- | --- |
| $`b`$-tagging, probability | 59 | 35 |
| $`W`$ mass, lepton | 25 | 74 |
| $`t`$ mass | 24 | 80 |

## 4  Forward-Backward Asymmetry

For the forward-backward asymmetry measurement it is necessary to know the charge of the $`t`$ in each hemisphere. In the case of semileptonic $`e^+e^{}t\overline{t}`$ events this information is readily available from the decay of the leptonically decaying top, as the lepton charge depends on the $`t`$ charge: $`tW^+\mathrm{}^+`$ and $`\overline{t}W^{}\mathrm{}^{}`$. Thus by identifying the charge of the lepton, the charge of the top is known. Since the hadronic $`t`$ decay in the other hemisphere can be reconstructed, the value of $`\mathrm{cos}\mathrm{\Theta }`$ can be obtained. Using only semileptonic events limits the available statistics to $`42`$ % of all available $`e^+e^{}t\overline{t}`$ events.

Since the signal events are semileptonic $`t\overline{t}`$ events, background includes in addition to the $`WW`$ pair events and $`b\overline{b}`$ events the hadronic and leptonic $`t\overline{t}`$ events, and semileptonic events where the lepton does not originate from the $`W`$ decay.

The selected events were required to have exactly one tagged lepton. Other selections depend on the number of $`b`$-tagged jets, as the dominating backgrounds are different. In the case of only one $`b`$-tagged jet, the main background is $`W^+W^{}`$ while with three $`b`$-tagged jets the dominating background are $`b\overline{b}`$. The properties of the leptons in these background processes are very different: leptons from $`W`$ bosons typically have very high energies while leptons produced in semileptonic $`b`$ decays are less energetic. The selection criteria included the probability of the event to be a $`t\overline{t}`$ event, the fraction of total reconstructed energy carried by the lepton and the cosine of the polar angle of the lepton. In addition to the selection criteria listed in Table 2, it was required that the for the two probabilities $`p(\mathrm{hadronic})<(p(\mathrm{semileptonic})+0.06)`$ to reduce the number of selected hadronic events. Also, in the events where the was one $`b`$-tagged jet and altogether 6 jets, it was required that $`p(WW)<0.12`$ and $`(p(WW)+p(b\overline{b}))<0.25`$. For the reconstructed masses, it was required that $`40`$ GeV/$`c^2<m(W)<120`$ GeV/$`c^2`$ and $`m(t)>110`$ GeV/$`c^2`$.

Table 2: The selection criteria for the forward-backward asymmetry measurement.

| $`b`$-tagged jets | 1 | 2 | 3 |
| --- | --- | --- | --- |
| $`t\overline{t}`$ probability | $`>0.7`$ | $`>0.6`$ | $`>0.6`$ |
| $`E_{\mathrm{}}/E_{tot}`$ | $`>0.035`$ | $`>0.025`$ | $`>0.025`$ |
| $`E_{\mathrm{}}/E_{tot}`$ | $`<0.375`$ | $`<0.4`$ | - |
| $`\mathrm{cos}\mathrm{\Theta }_{\mathrm{}}`$ | $`>0.05`$ | $`>0.05`$ | - |
| $`\mathrm{cos}\mathrm{\Theta }_{\mathrm{}}`$ | $`<0.95`$ | - | - |

After imposing these selection criteria, semileptonic $`t\overline{t}`$ decays were selected with $`19`$ % efficiency, and of the events in the sample $`68`$ % were signal events. Largest background was $`WW`$ pairs, $`10`$ %, followed by leptonic events, $`9`$ %. Hadronic events were $`6`$ % and semileptonic events with wrong sign lepton were $`5`$ %. Last contribution to the sample were $`b\overline{b}`$ events, 2 %.

Considering that the fully leptonic events can also be used for the asymmetry determination, the purity is $`77`$ %. With the $`19`$ % efficiency to select semileptonic $`t\overline{t}`$ events and $`11`$ % efficiency to select fully leptonic events, the value of asymmetry can be measured with $`4.2`$ % accuracy with 1 ab-1 of data, assuming perfect background subtraction.The angular distributions with backgrounds are shown in Figure 2.

## 5  Conclusions

A method for top reconstruction at CLIC was developed, and it was used to measure the total $`e^+e^{}t\overline{t}`$ cross-section $`\sigma _{t\overline{t}}`$ and the forward-backward asymmetry $`A_{\mathrm{FB}}^{t\overline{t}}`$. For these measurements, background reduction was performed by using a probabilistic variable based on the jet energies, the number of tracks in each jet and the distance between the jets. According to the analysis the accuracy of the total cross-section measurement will be of the order of $`\mathrm{\Delta }\sigma _{t\overline{t}}/\sigma _{t\overline{t}}=`$ 0.014 and for the asymmetry $`\mathrm{\Delta }A_{\mathrm{FB}}^{t\overline{t}}/A_{\mathrm{FB}}^{t\overline{t}}=`$ 0.042 for 1 ab-1 of data. As the asymmetry measurement is only targeted for semileptonic $`t\overline{t}`$ decays, the accuracy can be further improved by adding specific analysis for the fully leptonic channel and the fully hadronic channel. The charge in the fully hadronic channel could be obtained by selecting events with a semileptonic $`B`$ decay in at least one hemisphere, or by using methods similar to the one used in the measurement of the $`A_{\mathrm{FB}}^{b\overline{b}}`$ .

I am grateful to M. Battaglia and A. De Roeck for their comments and suggestions.


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# Persistent global power fluctuations near a dynamic transition in electroconvection

## Abstract

This is a study of the global fluctuations in power dissipation and light transmission through a liquid crystal just above the onset of electroconvection. The source of the fluctuations is found to be the creation and annihilation of defects. They are spatially uncorrelated and yet temporally correlated. The temporal correlation is seen to persist for extremely long times. There seems to be an especially close relation between defect creation/annihilation in electroconvection and thermal plumes in Rayleigh-Bénard convection.

Recently, the nature of fluctuations of global quantities such as power dissipation in systems held far from equilibrium has become of intense interest evans93 ; galla95 . Of particular importance is how fluctuating excitations on different spatial and temporal scales give rise to variations in globally-measured quantities. Inspired by equilibrium systems, in which the relationship between local and global fluctuations is most easily studied near a phase transition, we examine this relationship near a bifurcation point in a fluid dynamical system driven far from thermal equilibrium. Here the classical fluctuation-dissipation theorem may not be invoked.

Near such a bifurcation only a small number of degrees of freedom are excited, making it possible to investigate both local and global quantities. It is well known that in weakly perturbed systems one can identify the correlation length of the system. Far from equilibrium, correlations in time are also highly relevant. An excellent system for studying temporal fluctuations in both global and local quantities is a liquid crystal in an electroconvective state. This system permits straightforward, simultaneous, and temporally resolved measurement of both localized spatial structures and global characteristics. The principal bifurcation in electroconvection (EC) occurs above a critical driving voltage $`U_c`$ i.e., at the onset $`\epsilon (U/U_c)^21=0`$ where convecting rolls appear. A small increase in $`U`$ generates dislocations (defects) that translate across the plane of the liquid crystal (LC) and have a finite lifetime (see Fig. 1) leading to a state often called defect turbulencekai89 . These transient excitations cause readily measurable fluctuations in the global power $`P(t)`$. The highly localized defects, which are tracked visually, have a lifetime which is in striking agreement with the correlation time of global quantities such as $`P(t)`$.

In this Letter we show that the normalized variance of these fluctuations depends strongly on the system size, establishing that the local excitations (or quasi-particles) which give rise to the fluctuations in $`P(t)`$ are spatially uncorrelated. On the other hand, the temporal correlations in the system are very strong and show remarkable correspondence with the properties of thermal plumes in turbulent Rayleigh-Bénard convection (RBC) ashken99a ; qiu01a ; qiu02 . The above observations are reconciled if one assumes that large-scale flow is responsible for the observed temporal coherence, while short-range interactions are responsible for their spatially incoherent distribution. Our observations, made in three liquid crystals, may apply to a large class of bifurcation phenomena, Rayleigh-Bénard convection being a notable example.

The experiments were performed on planarly oriented (nematic director parallel to the bounding glass plates) LC samples of methoxy benzylidene-butyl aniline (MBBA) Phase V (P5) merck  and Mischung 5 (M5).jim02a  All samples have been prepared with appropriate electrical conductivities and the measurements were made under temperature-controlled conditions. The active area $`A`$ of the samples was varied between $`A0.01cm^2`$ and $`1cm^2`$ while their thickness $`d`$ ranged between $`(16.6\pm 0.2)\mu m`$ and $`(52\pm 1)\mu m`$, providing aspect ratios $`s=\sqrt{A}/d`$ from $`36`$ to $`602`$. The details of the experimental setup for the electric power fluctuation measurements have been presented elsewhere jim01 ; jim02b ; gold01 . The set-ups permit the recording of both $`P(t)`$ and the optical patterns, while at the same time monitoring the transmitted light intensity $`I(t)`$ integrated over the entire area of the sample.

Fig. 2 shows the voltage dependence of the normalized variance in power fluctuations $`\sigma _P/P=\sqrt{(PP)^2}/P`$ measured in different cells filled with M5 and with various $`A`$ and $`d`$ providing $`s`$ in the range from 74 to 602. For all samples there is a sharp increase of $`\sigma _P/P`$. The onset of this effect is not $`U_c`$, but just above at $`\epsilon 0.2`$ At this point spontaneous creation and annihilation of defects begins and the stationary EC rolls break up into segments that move, seemingly at random with speed proportional to $`\epsilon `$ boden88 ; this state has been called defect turbulence kai89 . Measurements in MBBA, not presented here, show that at any given value of $`\epsilon `$ and $`d`$, $`\sigma _P`$ increases as $`\sqrt{A}`$, which is proportional to the number of defects. This strongly suggests that the fluctuations in dissipation arises from spatially incoherent sources.

Plotting the data in Fig. 2a in a different way suggests a relation between electroconvection and Rayleigh-Bénard convection. The inset in Fig. 2 is a plot of $`\sigma _P/P`$, scaled by $`s`$, as a function of $`\epsilon `$. Observe that the maximum in $`(\sigma _P/P)`$ depends strongly on $`s`$. When plotted in this way, all curves collapse for $`\epsilon >0.2`$. This affirms that $`s`$ plays an important role here, as it does for velocity and temperature fluctuations in RBC (see e.g. qiu01a ). Similar measurements in MBBA and P5 are found to exhibit the same behavior, suggesting that this is a generic phenomenon in EC.

The non-monotonic variation of $`\sigma _P/P`$ with $`\epsilon `$ is understandable. When $`\epsilon `$ is just above zero, the dislocations, which are responsible for the fluctuations in $`P`$, are not yet excited. As $`\epsilon `$ increases above $``$ 0.2, the number of dislocations increases. In this range the small-scale dislocations, seen in Fig. 1, possess a high degree of temporal coherence because the process of creation and annihilation is stimulated collectively by a circulation having a size of the order of the lateral dimensions $`L`$ of the sample. In the interval 0.2 $`\epsilon 1`$, the localized dislocations grow in number and their motion remains spatially correlated, thereby increasing $`\sigma _P`$. As for the denominator, $`P`$, it increases only modestly gold01 . Hence, the ratio $`\sigma _P/P`$ increases in this excitation range. As $`\epsilon `$ is further increased, the number of dislocations continues to grow, but now the large-scale spatio-temporal coherence is lost; the fluid motion has become strongly chaotic on all scales. As a consequence, the defects contribute randomly to the fluctuations in $`P`$, causing $`\sigma _P/P`$ to fall According to this scenario, the strong dimensionless fluctuations in $`P`$ (and very likely, other global quantities such as $`I(t)`$)will be confined to a narrow interval in $`\epsilon `$ near zero.

Fig. 3(a) shows time traces of both $`P(t)`$ and the integrated transmitted intensity $`I(t)`$ at $`\epsilon =3.0`$ and at $`\epsilon =0.78`$. Both of these global measures are quasi-periodic with a dominant frequency $`f^{}`$ that increases with $`\epsilon `$. The relative phase between the signals is arbitrary. Note that low frequency oscillations in $`I(t)`$ were seen in Ref. kai78 ; no other reported examples are known to us.

This characteristic frequency $`f^{}`$, is also seen in the normalized autocorrelation function $`g_a(t)=P(t^{})P(t^{}+t)/P^21`$ displayed in Fig. 3(b). The measurements in Fig. 3(b) were made in an M5 sample ($`A=50mm^2`$, $`d=52\mu m`$) for different values of $`\epsilon `$. At $`\epsilon =0.124`$, where EC rolls are well developed but there is no defect creation/annihilation, $`g_a(t)`$ reaches $`0`$ within a minute without any oscillation. When the so called ’varicose’ nasuno92  pattern develops in M5 at $`\epsilon 0.2`$, the motion of the rolls starts with infrequent generation/annihilation of defects, and slow oscillations at frequency $`f^{}`$. With further increase of $`\epsilon `$, $`f^{}`$ increases up to $`\epsilon 5`$, where so-called hard turbulence takes place with rapid creation/annihilation of defects. Above $`\epsilon 5`$ the oscillations vanish as their amplitude disappears into the noise.

In the range of $`\epsilon `$ for which oscillations in $`g_a(t)`$ are seen, they appear to be truly persistent. That is, even for measurement times of many hours, the oscillations persist for the length of the run. A run of this duration spans tens of thousands of oscillation periods. These measurements were at a value of $`\epsilon `$ where the sample contained hundreds of defects, if not thousands. It is surprising that such a large number of spatially uncorrelated defects gives rise to oscillations in $`g_a(t)`$ over such long times.

The $`\epsilon `$ dependence of $`f^{}`$ obtained from $`g_a(t)`$ in M5 samples is presented in Fig. 4 for four different aspect ratios (solid symbols). The open circles in this figure are inverse lifetimes $`\tau ^1`$, as observed from visually tracking the evolution of defects, a few of which are seen in Fig. 1. Each such data point is from $`\tau `$ averaged over up to ten defects. Stunningly, the inverse lifetimes are, within typically 5%, the same as $`f^{}`$. We submit that this close agreement leaves little doubt that defects are the localized excitations responsible for fluctuations in the global, dissipated power. The inset of Fig. 4 better shows that the oscillations in $`g_a(t)`$ start at $`\epsilon 0.2`$-well above the onset of EC.

Figure 1 displays a series of photographs made at the indicated times $`t`$. The liquid crystal is M5 having a thickness, $`d=52\mu `$m. In this relatively thick sample, the ’varicose’ pattern persists down to $`\epsilon =0.2`$ At this low level of excitation, the number of generated defects is relatively small and the motion of the rolls is slow. At $`t=0`$ we begin watching a single defect of interest (marked with a black circle) as it starts to annihilate \[Fig. 1(a)\]; $`1s`$ later the annihilation process is finished \[Fig. 1(b)\] and a defect is created at the same location about $`26s`$ later \[Fig. 1(d)-(e)\]. Note, there is a slight difference in the position of the defects in Fig. 1(a) and (e) due to the slow climb motion nasuno89 .

Optically tracking dislocations is problematic as the number of defects increases and their lifetime decreases. The frame grabber has limited time resolution, and when the dislocations are too dense, it becomes difficult to track individual dislocations as the climb/glide motion of the defects speeds upnasuno89 . Measuring power fluctuations has no such limitation. Thus, having identified $`1/f^{}`$ as the defect lifetimes, we are able to determine this quantity beyond the range where it is possible to do so optically. In Fig. 4, $`f^{}`$ is measured over the whole range of $`\epsilon `$ where so-called weak turbulence (where the spatial coherence is destroyed)nasuno92 ) occurs up to the hard turbulence transition (DSM1), where oscillations in $`g_a`$ diminish.

In RBC qiu02  when the Rayleigh number $`Ra`$ is increased above a threshold, the rate of generation of thermal plumes increases, and, they begin interacting via their self-generated flow field. This occurs in the same $`Ra`$ range in which the transition from soft to hard turbulence occurs. The plume motion is temporally correlated, producing coherent oscillations in both temperature and velocity (as observed by monitoring a single point in space). Villermaux’s modelviller95  predicts the frequency of these oscillations should scale with $`d^2`$ and increase with $`\sqrt{Ra}`$. Within this model, the oscillations arise from a recirculation flow having length scale comparable to the entire system.

On the other hand, in EC the continuous generation/annihilation of dislocations (defect turbulence) results from an advection of the roll pattern by the mean flow, which amplifies small undulations in the director field kaiser93 . Because the boundary conditions counteract the bending of rolls, the stress is released by straightening the rolls and topological defects are left behind. A number of experimental studies have been devoted to the motion of defects and the process of their creation and annihilation nasuno92 ; nasuno89 ; rasen90 . Most of those measurements were made at relatively low $`\epsilon `$, where few defects are created. In the context of the present work, the most important result of those studies is that two kinds of forces determine the motion of the defects: a large scale pattern-selection force and a short-range interaction force (for details see nasuno89 ).

The similarities between RBC thermal plumes and EC dislocations are striking. Both plumes and dislocations are generated in the presence of a large scale flow. They interact with the neighbouring plumes (dislocations) and they organize themselves in space and time producing coherent oscillations. The most convincing evidence connecting EC and RBC comes from the agreement between our experimental results and the prediction of Ref. viller95 . There Villermaux shows, for RBC, that the quantity $`f^{}`$ should obey the relation, $`f^{}d^2\sqrt{Ra}`$. Figure 5 shows $`f^{}`$ obtained from electric power fluctuation measurements (c.f. Fig. 4) scaled with $`d^2`$. The abcissa is $`\epsilon _d=\epsilon \mathrm{const}`$, where $`\epsilon _d=0`$ is defined as the threshold of the defect creation/annihilation ($`\mathrm{const}0.2`$).Ra  All data for different $`d`$ (and $`s`$) collapse into the same curve.

In conclusion, we have identified the source of the dramatic increase of the normalized variance in dissipated power in electroconvection as coming from the spontaneous generation and annihilation of dislocations in the roll pattern. Even though not spatially coherent, these localized excitations, of limited lifetime, lead to persistent, long-time temporal coherence in global quantities. Similar coherence, seen in Rayleigh-Bénard convection, is associated with the generation of thermal plumes. From Fig. 5, and the calculations of Villermaux, we conclude that dislocations in EC play the role same role as do thermal plumes in RBC.

###### Acknowledgements.

This work us supported by the by the National Science Foundation under Grants DMR-9988614 and DMR-0201805.


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# Competition between disorder and exchange splitting in superconducting ZrZn2

## References