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# Quantum wells with atomically smooth interfaces

## Abstract

By a cleaved-edge overgrowth method with molecular beam epitaxy and a (110) growth-interrupt-anneal, we have fabricated a GaAs quantum well exactly 30 monolayers thick bounded by atomically smooth AlGaAs hetero-interfaces without atomic roughness. Micro-photoluminescence imaging of this quantum well indeed shows spatially uniform and spectrally sharp emission over areas of several tens of $`\mu `$m in extent. By adding a fractional GaAs monolayer to our quantum well we are able to study the details of the atomic step-edge kinetics responsible for flat interface formation.

Molecular beam epitaxy (MBE) is well established as one of the premier techniques in modern nanostructure fabrication. However, on an atomic scale, all quantum wells (QWs) grown by conventional MBE have rough barrier-well interfaces with step-edges, pits, or islands one or more monolayers (MLs) high.HessSCI ; ZrennerPRL ; BrunnerPRL ; GammonSCI ; WuPRL  This hetero-interface roughness causes localization of the electronic states of electrons and holes in confined nanostructures such as quantum wells and wires into zero-dimensional (0-D) quantum dots. These localized quantum dots are useful in research on the fundamental nature of zero dimensions.GammonSCI  However, in quantum wells or wires the inherent 2-D or 1-D properties are disturbed by this atomic roughness and dynamics of the free 2-D or 1-D carriers or excitons are suppressed, preventing a full systematic understanding of semiconductor physics as a function of dimensionality.

Cleaved-edge overgrowthPfeifferAPL  is a novel method of GaAs MBE on the atomically flat (110) surface exposed by an $`\mathrm{𝑖𝑛}`$ $`\mathrm{𝑠𝑖𝑡𝑢}`$ cleave so that there exists no roughness on this bottom interface. The top surface of the overgrown film, however, generally has large roughness due to the required GaAs growth conditions on the cleaved (110) surface.HasenNAT ; YoshitaPRB

In this letter, we demonstrate complete removal of the surface roughness on a (110) GaAs epitaxial layer by growing on the cleave an integral number of GaAs MLs with an $`\mathrm{𝑖𝑛}`$ $`\mathrm{𝑠𝑖𝑡𝑢}`$ growth-interrupt-anneal, and fabrication of a 6-nm (110) GaAs QW exactly 30-MLs thick without barrier-well interface roughness. Micro-photoluminescence (micro-PL) imaging and spectroscopy on this QW indeed shows a spatially uniform and spectrally sharp emission. Preliminary experiments on (110) GaAs annealing were done using homoepitaxial overgrowthYoshitaJJAP , however, this is the first hetero-epitaxial study and is the first fabrication of an atomically smooth QW without interface roughness.

We first formed, by standard MBE on a (001) GaAs wafer, a 300 nm GaAs buffer layer, a 6.8-$`\mu `$m-thick Al0.29Ga0.71As barrier layer formed by repeating 20.09 nm Al0.32Ga0.68As layer and 2.55 nm GaAs healing layer with 15 s growth interruption, and a 3000 nm GaAs cap layer. On a cleaved (110) edge of this substrate, we performed a second MBE step growing a 6-nm-thick (110) GaAs layer by means of the cleaved-edge overgrowth methodPfeifferAPL  (inset of Fig. 1). Though the overgrowth thickness was 6 nm on average, a spatial gradation of thickness of 1 %/mm was intentionally introduced by aligning the surface along the Ga-flux gradient of MBE without substrate rotation to cause surface coverage variation by fractions of a monolayer for a surface atomic-step kinetics study. The MBE growth conditions on (110) GaAs are unusual requiring a low substrate temperature of 490 C under a high As4 overpressure.PfeifferAPL  After the overgrowth, the Ga flux was shuttered and an $`\mathrm{𝑖𝑛}`$ $`\mathrm{𝑠𝑖𝑡𝑢}`$ anneal of the surface was performed at an elevated substrate temperature of 600 C for 10 minutes under the As4 molecular flux.

Figure 1 shows surface morphology images by atomic force microscopy (AFM) on the GaAs annealed film together with a comparison image of an as-grown film without anneal. The as-grown surface is very rough, covered with many triangle-shaped island structures extending 50-100 nm laterally and 2-3 MLs in height. With the $`\mathrm{𝑖𝑛}`$ $`\mathrm{𝑠𝑖𝑡𝑢}`$ annealing, however, the atomic-step and island densities are significantly reduced.note2  Note in the particular case where exactly 30 molecular MLs of GaAs was deposited over the cleave (denoted as Integer-ML) that an atomically flat surface without any islands was formed over an area several tens of $`\mu `$m on a side.

Notice also at other locations along the cleave where the GaAs coverage ended in a fractional monolayer, that atomic step-edges and islands or monolayer pits are observed. When the deviation from an integer-ML thickness is +0.1ML or +0.2ML, the GaAs surface is generally atomically flat except for isolated islands shaped like $`\mathrm{𝑏𝑜𝑎𝑡𝑠}`$ (A in Fig. 1), which are 2- or 3-MLs high and elongated along the  direction. When the excess coverage becomes +0.3ML, larger islands of 1-ML height are found in addition to $`\mathrm{𝑏𝑜𝑎𝑡𝑠}`$. At around +0.5ML coverage, the $`\mathrm{𝑏𝑜𝑎𝑡𝑠}`$ disappear as the coalescence of 1-ML-height islands forms connected large terraces. For excess coverage of +0.7ML, a 1-ML-height terrace is extended over the whole surface with a few large isolated 1-ML-deep pits shaped like $`\mathrm{𝑡𝑟𝑜𝑝𝑖𝑐𝑎𝑙}`$ $`\mathrm{𝑓𝑖𝑠ℎ}`$ facing toward the  direction (B in Fig. 1). At still higher coverage the $`\mathrm{𝑓𝑖𝑠ℎ}`$ shaped pits are joined by 2-MLs-deep pits shaped like $`\mathrm{𝑎𝑟𝑟𝑜𝑤ℎ𝑒𝑎𝑑𝑠}`$ pointing toward the \[001̄\] direction (C in Fig. 1). These characteristic shapes reveal the atomic-step kinetics during annealing and illustrate the strong driving force toward flat surface formation, which will be discussed elsewhere.

Note that the formed islands and pits are $`\mu `$m-scale in size, and thus are much larger than those observed on $`\mathrm{𝑎𝑛𝑦}`$ (001) GaAs MBE surface.HessSCI ; GammonSCI ; WuPRL  This suggests that during the anneal the Ga atom or GaAs molecular mobility is substantially higher on the (110) surface than on the (001) or other surfaces. Note also that these island and pit features are larger than the size of excitons in GaAs QWs and larger than the spatial resolution of an optical microscope.

To fabricate a QW with atomically flat interfaces, we overgrew an upper barrier on the top surface of Fig. 1 by continuing the cleaved-edge overgrowth. An Al0.33Ga0.67As barrier layer was grown at a substrate temperature of 490 C after the cleaved-edge overgrowth of the 6-nm-thick (110) GaAs well layer of 490 C and the $`\mathrm{𝑖𝑛}`$ $`\mathrm{𝑠𝑖𝑡𝑢}`$ 10-minute anneal at 600 C. Figure 2 (a) shows micro-PL images of the GaAs QW at 4.7 K under uniform excitation in the same top-view geometry as in Fig. 1. The spatial resolution of the PL images is 1 $`\mu `$m.YoshitaJAP  Strong PL comes from the 6.8-$`\mu `$m-wide region on Al0.29Ga0.71As where the QW was formed. In the reference QW formed without annealing (denoted as no-annealing), a PL image was spatially inhomogeneous, and had a spectral linewidth of 8 meV (full width at half maximum (FWHM)). This is consistent with a large roughness on the top interface, and previous studies on the related structures.HasenNAT ; YoshitaPRB ; GislasonAPL  On the other hand, in the QW with $`\mathrm{𝑖𝑛}`$ $`\mathrm{𝑠𝑖𝑡𝑢}`$ 600 C annealing, a spectrally sharp (see below) and spatially uniform PL image was observed at the integer-30-MLs-thickness location (denoted as Integer-ML in Fig. 2 (a)), which was also found to extend over several tens of $`\mu `$m in area. This demonstrates the formation of a 6-nm or 30-MLs GaAs QW with no monolayer steps or roughness at $`\mathrm{𝑒𝑖𝑡ℎ𝑒𝑟}`$ AlGaAs interface.

Moreover, we see bright PL spots due to $`\mathrm{𝑏𝑜𝑎𝑡𝑠}`$ at 30.2 MLs (+0.2ML in Fig. 2 (a)), and dark PL profiles shaped like $`\mathrm{𝑓𝑖𝑠ℎ}`$ at 30.55 MLs (+0.55ML in Fig. 2 (a)). The AFM patterns of atomic steps observed in Fig. 1 are in fact reproduced in the PL image at each corresponding position of the fractional-MLs deposition. This confirms that the bottom interface formed by the cleavage has no atomic steps, and further that the surface morphology formed on the well layer during annealing and observed by AFM was conserved at the top interface of the QW as the upper barrier material was overgrown.

This conservation of the surface morphology at the QW hetero-interface and the resulting formation of the integral-MLs thick QW without interface roughness is also supported by spatially resolved PL spectroscopy associated with the spectrally resolved PL imaging. Figure 2 (b) shows PL spectra at various positions of integer-ML thickness and then as the thickness gradually increases up to an additional 0.7ML. At Integer-ML, only a single PL peak (denoted as n) forms as expected for a QW with integer-ML thickness. We observed a FWHM of 2 meV with spectral resolution of 0.8 meV.YoshitaUNP  This is much narrower than the FWHM of 8 meV observed for the reference QW without annealing, however we believe that even our annealed QW contains additional sources of broadening due to, for example, alloy scattering of the exciton wavefunction penetrating into the AlxGa1-xAs barriers where the Al alloy fraction is locally varying and/or interdiffusion of Al and Ga atoms happening at the top hetero-interface of the QW during the overgrowth of the AlGaAs barrier. We intend to examine these effects in a future report.

As well thickness is increased by +0.1ML to +0.3ML, emission peaks appear whose energy separation from the peak n corresponds to a +2- or +3-MLs difference in well thickness, but a spectral peak from n+1 MLs does not. This is consistent with the formation of the $`\mathrm{𝑏𝑜𝑎𝑡}`$-shaped islands of 2- or 3-MLs height that we observed in the AFM image. For GaAs depositions in excess of +0.3ML, on the other hand, the peaks n+2 or n+3 suddenly disappear and a peak corresponding to the n+1-MLs thickness appears in the PL spectra. This corresponds to the elimination of $`\mathrm{𝑏𝑜𝑎𝑡}`$-shaped islands and formation of a large terrace of 1-ML height.

Figure 3 shows spectrally resolved PL images at the (a) +0.1ML and (b) +0.55ML thickness positions, in which the intensities of the PL peaks denoted as n, n+1, n+2, and n+3 MLs are mapped. At the +0.1ML thickness position, the PL image is decomposed into bright spots due to $`\mathrm{𝑏𝑜𝑎𝑡}`$-shaped islands at n+2- and n+3-MLs PL peaks and a reverse pattern from the surrounding n-MLs flat region. At the +0.55ML thickness position, the $`\mathrm{𝑓𝑖𝑠ℎ}`$-shaped regions with n-MLs thickness are clearly resolved from the surrounding n+1-MLs region.

It is interesting that the bright regions of n are smaller in size than the corresponding dark regions of n+1 in Fig. 3 (b). This directly images the diffusion of quantum well excitons over the 0.8 $`\mu `$m distance from the higher-energy n region image edge of the locally narrow QW of $`\mathrm{𝑓𝑖𝑠ℎ}`$-shaped pits to the actual step edge of the larger lower-energy n+1 region. Such a long distance path at low temperature is not unreasonable as exciton diffusion is expected to be especially efficient in QWs with atomically smooth interfaces.

The atomically smooth interface formation investigated here by means of the cleaved-edge overgrowth and $`\mathrm{𝑖𝑛}`$ $`\mathrm{𝑠𝑖𝑡𝑢}`$ annealing method is expected to play an essential role in the realization and future investigation of high-quality quantum wells and wires with ideal 2-D and 1-D properties. Indeed, by applying this annealing method, we have recently fabricated a high-quality T-shaped quantum wire, which shows a PL linewidth narrower by an order of magnitude than those previously reported and reveals striking 1-D physics.AkiyamaSSC

In summary, by $`\mathrm{𝑖𝑛}`$ $`\mathrm{𝑠𝑖𝑡𝑢}`$ growth-interrupt-anneal, we have controlled the surface morphology of the (110) GaAs epitaxial layer on the cleave and formed an atomically flat surface on layers of integral ML thickness. Using this technique, we have fabricated an exactly integral-MLs-thick GaAs QW in which neither barrier-well hetero-interface shows any atomic roughness, and which shows spatially uniform and sharp PL over an area extending several tens of $`\mu `$m.

The authors wish to thank Professor P. B. Littlewood in Cambridge University for his helpful discussions. Part of this research in Japan is supported by the Ministry of Education, Culture, Sports, Science and Technology, Japan.


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# A codebook generation algorithm for document image compression

## 1 INTRODUCTION

For scanned text, pattern matching based compression achieves the best compression ratios currently known: roughly four times that of 2D-FAX coding . Pattern matching based compression has been studied by several research groups . This kind of compression involves the following steps:

from the image of the scanned document a sequence of glyphs. Each glyph typically represents one connected blob of ink occuring somewhere in the document, represented as a positioned bitmap.

the set of glyphs into equivalence classes of glyphs with similar bitmaps; for each class, compute a representative pattern — a bitmap representing the bitmaps of all glyphs in the class. This set of canonical patterns is the codebook.

the codebook and, for each glyph in the sequence of glyphs representing the document, the glyph’s position and the index of its representative pattern. For lossy compression, the process stops here. For lossless compression, for each glyph, also transmit the difference between the glyph and its representative, so that the glyph’s bitmap can be exactly reconstructed.

For effective compression, the transmission step requires additional compression techniques to economically represent the codebook, indices, and position information. For this work, the codebook is compressed using Moffatt’s two-level context-based method (following ). The glyph indices are coded using PPMC. The glyph positions are coded using structure-based position coding developed in .

Several recent papers have focussed on how to measure the distance between pairs of bitmaps  via cross-entropy measures. These measures approximate the number of bits needed to encode one bitmap given the other under various models. In this paper we use the measure proposed in .

The main contribution of this paper is a new method for the partitioning step. Recent works have used relatively ad-hoc heuristics for this step, with the most succesful bearing a resemblance to Lloyd’s algorithm for vector quantizer design .

The conceptual basis of the new method is an extension of a particular cross-entropy model, proposed and approximated in , for measuring distances between bitmaps. Here is a summary of this model. Each bitmap is assumed to have been generated by scanning an ideal character (a blob of ink) at some random offset. Thus, any ideal character induces a probability distribution on the bitmaps. Conversely, any bitmap induces a probability distribution on the ideal characters — the uniform distribution on those ideal characters consistent with the bitmap. The patterns in this model are these distributions. Each such pattern has a succint representation as a bitmap. The distance between a pattern and a glyph is the conditional entropy of the glyph given the distribution on ideal characters associated with the pattern.

To extend this model to the partitioning problem, we make the useful but perhaps unwarranted assumption that the a-priori distribution of patterns is uniform. With this assumption, given the set of glyphs in the document, each set of possible patterns has a conditional probability. We call the set of patterns with the maximum conditional probability the minimum-entropy codebook. We define the cost of a pattern to be the number of bits needed to represent it, the cost of a codebook to be the sum of the costs of its patterns, and the distortion of a codebook to be the number of bits needed to represent all the glyphs in the document given the codebook. The minimum-entropy codebook is the one with minimum cost plus distortion.

The combinatorial problem of finding this codebook reduces to a well-studied problem called the fixed-cost $`k`$-median problem, for which we propose a new approximation algorithm with a good provable performance guarantee. We use this algorithm to find a good codebook. We compare our partition algorithm, which we will call Greedy k-median (GKM), with First Fit, First Fit followed by k-means post-processing steps, and two plausible versions of GKM combined with Lloyd’s k-means algorithm. By simply substituting GKM for First Fit in the partitioning step, we reduce the size of the compressed documents in our test suite by 17%.

## 2 PREVIOUS WORK

Previous systems used a simple codebook generation algorithm which we call the First Fit algorithm. This algorithm works as follows:

| FIRST-FIT(S) |
| --- |
| 1. Let the set of equivalence classes $`P\mathrm{}`$ |
| 2. for each | glyph in the document $`cS`$ |
| 3. | do | find a $`pP`$ such that $`distance(p,c)<T`$ |
| (the distance between p and c is defined as the distance between the first element of |
| p and c.) |
| 4. |  | if  there is such a $`p`$, add $`c`$ to $`p`$, continue with next $`c`$ |
| 5. |  | else $`PP\{\{c\}\}`$ |
| 6. return $`P`$ |

The First Fit algorithm runs in $`O(mn)`$ time ($`m`$ is the number of equivalence classes, $`n`$ is the number of glyphs). The algorithm is fast, but does not have a good performance guarantee relative to the optimal partition. In the worst case, the number of equivalence classes is $`n`$ times worse than the optimal partition. For example, consider the glyph list $`L=\{a,b,c,d\}`$ and matching pairs $`\{a,b\},\{b,c\},\{b,d\}`$. Notice that $`a`$ does not match directly with $`c`$ and $`d`$. The First Fit algorithm partitions $`a`$ and $`b`$ into an equivalence class. Because $`c`$ and $`d`$ do not match to $`a`$, which is the first element of the partition $`\{a,b\}`$, two partitions are created for $`c`$ and $`d`$. So the final partition is $`\{\{a,b\},\{c\},\{d\}\}`$. If we change the order of the list to $`\{b,a,c,d\}`$, however, the algorithm finds the partition $`\{\{b,a,c,d\}\}`$.

Several compression systems, including MGTIC  and CDIS , combine a bitmap averaging method with the First-Fit algorithm to form a multi-pass pattern classification method. For each equivalence class, all of the bitmaps in the class are averaged and the result is thresholded to obtain a new pattern. The glyphs are then repartitioned, with each glyph being assigned to the first matching pattern. Patterns with no matched glyphs are deleted. This process is iterated until little or no improvement results.

We also test a variant of this algorithm which reassigns each glyph to its best matching pattern. This algorithm is a specialization of the Generalized Lloyd (k-means) algorithm for vector quantizer design, because the repartitioned equvalence classes satisfy the nearest-neighbor condition . We call this algorithm “modified k-means” because the averaging and thresholding steps do not necessarily produce an optimal pattern for each equivalance class. This can degrade the performance of the algorithm.

## 3 THE GREEDY K-MEDIAN ALGORITHM

The weighted fixed-cost $`k`$-median problem is the following. Let $`G=(V,E)`$ be a directed or undirected graph with non-negative edge weights $`d:ER`$ and non-negative vertex weights $`c:VR`$. For any subset $`S`$ of vertices, define the cost of $`S`$ to be $`c(S)=_{wS}c(w)`$; define the distortion of $`S`$ to be $`d(S)=_{vV}d(v,S)`$ where $`d(v,S)=\mathrm{min}_{wS}d(v,w)`$. The problem is to find a set minimizing the cost plus the distortion.

Our problem of finding a minimum-entropy codebook reduces to this problem in a directed graph with a vertex $`v`$ for each glyph in the document. The cost of $`v`$ is the cost of the glyph’s pattern; the cost of edge $`(u,v)`$ is the distance between the glyph of $`u`$ and the pattern of $`v`$’s glyph. Any subset of vertices in the graph then represents a codebook of corresponding cost and distortion. Because of the properties of glyphs and their patterns, the weights in this graph satisfy the usual triangle inequality, as well as $`c(v)c(u)+d(u,v)`$ for all $`u,v`$.

### 3.1 Previous work.

Hochbaum  gives a polynomial-time algorithm that finds a set for which the cost plus the distortion is at most $`1+\mathrm{ln}n`$ times the minimum possible. Roughly, Hochbaum observes that the problem reduces to a traditional weighted set-cover problem with exponentially many sets. She then argues it suffices to consider only quadratically many of these sets and obtains a cubic-time algorithm by adapting the weighted greedy set cover algorithm of Chvatal .

For the variant in which the desired cost $`k`$ is specified, and the problem is to minimize the resulting distortion, Lin and Vitter  give a polynomial-time approximation algorithm with the following performance guarantee: given $`ϵ>0`$, the algorithm returns a set of cost at most $`(1+1/ϵ)(1+\mathrm{ln}(|V|))k`$ with distortion at most $`1+ϵ`$ times the minimum distortion for a set of cost $`k`$. They present a related algorithm for the fixed-cost problem that returns a set with cost plus distortion bounded by

$$(1+ϵ)d(\text{OPT})+(1+1/ϵ)(1+\mathrm{ln}(|V|))c(\text{OPT}),$$

where OPT is the optimal set. These algorithms each solve a linear program and then round the solution using the set-cover algorithm of Chvatal.

### 3.2 A New Greedy Algorithm

Our new algorithm is somewhat simpler to implement than either of the aforementioned algorithms and provides comparable performance guarantee in graphs with weights satisfying the triangle inequality. The algorithm is based on the greedy algorithm for minimizing a linear function subject to a submodular constraint  (a generalization of the greedy set-cover algorithm).

Define the capped distortion of a set $`S`$ to be

$$\delta (S)=\underset{vV}{}\mathrm{min}(d(v,S),c(v)).$$

The algorithm is the following.

| GREEDY-K-MEDIAN($`G=(V,E),c,w`$) |
| --- |
| 1. $`S^{}\mathrm{}`$ |
| 2. do | $`SS^{}`$ |
| 3. | choose $`vV`$ that maximizes $`(\delta (S)\delta (S\{v\}))/c(v)`$ |
| 4. | $`S^{}S\{v\}`$ |
| 5. while $`c(S^{})+\delta (S^{})<c(S)+\delta (S)`$ |
| 6. return $`S`$ |

The loop executes linearly many times and each iteration takes quadratic time. Thus, GREEDY-K-MEDIAN runs in cubic time.

### 3.3 Analysis.

Fix a graph $`G`$ with vertex weights $`c`$ and edge weights $`w`$. Recall that $`c(S)`$ and $`d(S)`$ denote the cost and distortion, respectively, of a set $`S`$. Let OPT denote the set of vertices such that $`c(\text{OPT})+d(\text{OPT})`$ is minimal.

The main point of the analysis is the following.

Claim: GREEDY-K-MEDIAN maintains the invariant

$$\frac{\delta (S)d(\text{OPT})}{\delta (\mathrm{})d(\text{OPT})}\mathrm{exp}(c(S)/c(\text{OPT})).$$

Proof: At the beginning of any iteration, adding to $`S`$ all of the vertices in OPT would result in a set with $`\delta (S)=d(\text{OPT})`$. Thus, since $`\delta `$ is supermodular, some vertex $`w`$ in OPT can be added such that

$$\frac{\delta (S)\delta (S\{w\})}{c(w)}\frac{\delta (S)d(\text{OPT})}{c(\text{OPT})}.$$

Together with the choice of $`v`$ (and a little algebra) it follows that

$$\delta (S\{v\})d(\text{OPT})(\delta (S)d(\text{OPT}))(1c(v)/c(\text{OPT})).$$

The result follows inductively, using $`1c(v)/c(\text{OPT})\mathrm{exp}(c(v)/c(\text{OPT}))`$. With a little more work (details are in the full paper), one can show:

Corollary: The set $`S`$ returned by GREEDY-K-MEDIAN has cost plus distortion bounded by

$$d(\text{OPT})+\left(1+\mathrm{ln}\frac{\delta (\mathrm{})}{c(\text{OPT})}\right)\times c(\text{OPT}).$$

If the weights satisfy the triangle inequality, it is not hard to see that $`c(\text{OPT})+d(\text{OPT})\mathrm{max}_vc(v)\delta (\mathrm{})/|V|`$. Thus, the previous corollary and a little algebra imply:

Corollary: Given a graph with edge and vertex weights satisfying the triangle inequality, the set $`S`$ returned by GREEDY-K-MEDIAN has cost plus distortion bounded by

$$2\times d(\text{OPT})+(1+\mathrm{ln}|V|)\times c(\text{OPT}).$$

In such graphs, if the cost of the optimal solution is much smaller than the distortion (as one might expect in a problem corresponding to a reasonably long document), these performance guarantees are fairly strong. In particular, when the ratio between the two is about $`\mathrm{ln}|V|`$, the performance guarantee is constant; when the ratio grows larger, the performance guarantee tends to 1 (this follows from the first corollary).

### 3.4 GKM with k-means improvement

We next combine GKM with the k-means algorithm as follows:

| GKM WITH MODIFIED K-MEANS(G,c,d) |
| --- |
| 0. define $`\text{rate}(S,v)=(\delta (S)\delta (S\{v\}))/c(v)`$ |
| 1. $`S^{}\mathrm{}`$ |
| 2. do | $`SS^{}`$ |
| 3. | choose $`v^{}V`$ that maximizes $`\text{rate}(S,v^{})`$ |
| 4. | do | $`vv^{}`$ |
| 5. |  | $`v^{}`$ the centroid of $`\{wV|d(w,v)=\mathrm{min}(d(w,S),c(w))\}`$ |
| 6. | while $`\text{rate}(S,v^{})>\text{rate}(S,v)+ϵ`$ |
| 7. | $`S^{}S\{v\}`$ |
| 8. while $`c(S^{})+\delta (S^{})<c(S)+\delta (S)`$ |
| 9. return $`S`$ |

The centroid in step 5 is (some estimation of) the optimal center for the set of vertices (glyphs) assigned to the vertex (pattern) $`v`$. The algorithm considers it as a possible alternative to $`v`$. Similarly, we can use the modified k-means algorithm as a postprocessing step:

GKM FOLLOWED BY MODIFIED K-MEANS
1. Compute the initial equivalence classes by GREEDY-K-MEDIAN.
2. Average the glyphs in each equivalence class and creating an ideal pattern for each class.
3. Reclassify the glyphs by matching each glyph with its closest ideal pattern. Delete empty classes.
4. Go to step 2 while the number of equivalence classes is decreased by at least some constant $`k`$.

## 4 EXPERIMENTAL RESULTS

We have implemented the GKM algorithm with and without modified k-means postprocessing. $`cost(c)`$ is estimated as the area of each glyph. We compute $`cost(c|p)`$ using the spatial sampling error based cross entropy measure mentioned above . We also implemented the First Fit algorithm with multi-pass optimization as used in the MGTIC system . We have tested these configurations on ten high quality scanned document pages with over 20,000 glyphs. Two of the pages, CCITT1 and CCITT4, are from the CCITT test image set, scanned at 200 dpi. The other eight pages, the BROOKS series and the LAMBDA series, are from the MIT AI lab’s technical document collection and are scanned at 300 dpi. We measured the performance of each codebook generation algorithm according to its use in document image compression. For a fair comparison, we adjusted pattern matching thresholds in each case so that no characters were misclassified.

Table 1 compares the sizes of the codebook produced by the First Fit codebook generation algorithm with and without the multi-pass optimization, and our GKM algorithm. In each case we used the same underlying pattern matching algorithm, EPM . We use the first match version of the modified k-means optimization (used in MGTIC ) because it produces slightly better results and runs faster than the best match version. Compared with the First Fit algorithm, GKM reduces the codebook size by an average of 26%, a remarkable improvement. Notice that for CCITT4, the number of patterns grows. In this case, GKM shifts the costs of coding one glyph given another glyph to the costs of patterns while minimizing the total cost. The modified k-means optimization reduces the codebook size by an average of 7.2%, a smaller gain than GKM.

Table 2 compares the sizes of the codebook produced by the plain GKM algorithm and the GKM followed by modified k-means algorithm. GKM followed by modified k-means is better than plain GKM. GKM with k-means (not shown) performed slightly worse than plain GKM. The mixed results of the k-means algorithm may be due to thresholding effects.

Table 3 compares overall compression ratios achieved using GKM and First Fit. We used the same lossy glyph position coding scheme  and Entropy-based Pattern Matching (EPM)  to compress the test images. With the exception of CCITT4, GKM dominated First Fit. The use of GKM reduced the size of the compressed documents by an average of 17%.

We also compared reconstructed images resulting from plain First Fit and GKM. As you can see in Figure 1, GKM usually picks a better quality bitmap as the pattern, resulting in better reconstructed images.

## 5 DISCUSSION

GKM performed surprising well compared to the popular First Fit algorithm in our experiments. We had expected to improve compression by a few percent, but we were unprepared for the 17% improvement in overall compression performance that we saw. Clearly the glyph clustering algorithm is more important than previously realized.

K-means postprocessing steps helped First Fit, but did not help GKM, presumably because GKM does a good job on its own. We had believed at first that K-means steps could not degrade a codebook, because of the performance guarantees associated with this algorithm. However, after seeing codebooks degraded, we realized that the distortion measure that K-means is guaranteed not to degrade is not ours, that our thresholded (non-linear!) distance measures do not fit into the K-means framework, and that K-means minimizes distortion, not library size. Use this “universal” algorithm with caution.

GKM runs in cubic time, taking several minutes to partition a single dense page of text on a moderately aged DEC Alpha workstation. This is far too long, although since only encoding is slow, this extra time could be tolerable for some applications. We expect investigations into efficient data structures for GKM to be fruitful.

A shortcoming in our model that we would like to address (at a later date) is the fact that we assume that all patterns are equally likely: there is no explicit pattern indexing cost in the minimization. If we could include estimates of these costs in the minimization, then patterns which are likely in some context would be favored over patterns which are unlikely in some context. Since text entropies are small compared to glyph entropies, this would be a small effect, but we might see these costs breaking ties between two patterns which match a glyph almost equally well, as often occurs with “l” and “1” and occasionally “a” and “s”. In essence we would like to develop a minimum entropy model of the document which encourages consistent spelling by taking into account the syntactic structure of the document.


text:
# Critical Droplets and Phase Transitions in Two Dimensions

## I Introduction

The purely geometric percolation phenomenon stauffer  has astonishing analogies with ordinary second-order thermal phase transitions: the percolation variables show power-law behaviour near criticality, with relative exponents; the exponents are not all independent, but related to each other by scaling equalities which are formally identical to the corresponding thermal ones; the critical indices do not depend on the specific features of a system but they are grouped in universality classes, which in the percolation case are uniquely specified by the number of space dimensions of the system.

These analogies suggested many years ago that a continuous thermal transition might be nothing but a percolation transition fisher , provided one defines suitable clusters, or droplets. The growth of the droplets describes naturally the propagation of correlations between different particles of the system and the formation of an infinite spanning structure represents the long-range order of the system in the new phase.

In this paper we focus on spin models with a continuous magnetization transition. In order to map the critical behaviour of a system onto a percolation picture, one must set a correspondence between thermal and geometric variables. The main percolation variables are:

* the percolation strength $`P`$, i.e. the probability that a site chosen at random belongs to a percolating cluster;
* the average cluster size $`S`$,

$$S=\frac{_sn_ss^2}{_sn_ss},$$
(1)
where $`n_s`$ is the number of clusters with $`s`$ sites and the sums exclude eventual percolating clusters.

The conditions for a successful mapping are listed below:

* the percolation point must coincide with the thermal critical point;
* the connectedness length (average cluster radius) diverges as the thermal correlation length (same exponent);
* the percolation strength $`P`$ near the threshold varies like the order parameter $`m`$ of the model (same exponent);
* the average cluster size $`S`$ diverges as the physical susceptibility $`\chi `$ (same exponent).

It is not yet known whether, given a system, there are at all clusters satisfying such conditions, which are quite strict. The first studies concentrated on the simplest theory, the Ising model without field. A real breakthrough in these investigations was the discovery that the Ising model can be rewritten as a geometrical model fortuin , where the fundamental objects are special site-bond clusters, i.e. clusters built by joining nearest-neighbouring spins of the same sign with a temperature-dependent bond probability $`p_{CK}=1\mathrm{exp}(2J/kT)`$ ($`J`$ is the Ising spin-spin coupling). It is possible to prove that these site-bond clusters are just the critical droplets of the system. Starting from this result, which is valid more in general for the $`q`$-state Potts model, it is possible to define the droplets for a wide variety of systems, like models with several spin-spin couplings, as long as they are all ferromagnetic san , and $`O(n)`$ spin models san1 . A common feature of all these results is the fact that a geometrical bond (with a bond probability) is associated with each spin-spin coupling in the percolation picture. In this way, for models with several (ferromagnetic) interactions, the clusters are quite weird objects, consisting of geometrically disconnected parts which are joined to each other by virtue of invisible bridges due to long-ranged interactions. Besides, if not all couplings are ferromagnetic, it is not yet clear if and how one can define the droplets.

Very recent results show that the simple connections between nearest-neighbour spins have a close relationship with the phase transition of several bidimensional models santo : the percolation point of the pure-site clusters coincides with the critical point and the percolation exponents, which differ from the thermal exponents, are the same for models in the same universality class. In our opinion this property indicates that, in many cases, the simple geometrical connectivity between nearest-neighbours plays a crucial role in the mechanism of the phase transition.

In the 2D Ising model, the fact that both the pure-site and the site-bond clusters with bond probability $`p_{CK}`$ start to percolate at the critical temperature $`T_c`$ necessarily implies that, by taking a bond probability $`p_B`$ such that $`p_{CK}<p_B\mathrm{\hspace{0.17em}1}`$, the percolation temperature of the site-bond clusters with bond weight $`p_B`$ is always $`T_c`$. A renormalization group analysis CK  led to the conclusion that the percolation exponents are the same as for the pure-site clusters for any $`p_B>p_{CK}`$, and that they suddenly switch to the thermal exponents for $`p_B=p_{CK}`$. For $`p_B<p_{CK}`$, the site-bond clusters percolate at some temperature $`T_p<T_c`$ and the exponents switch to the 2D random percolation universality class. This analysis, though reliable, is however not rigorous. In this paper we will show that the result is true and valid for many bidimensional models. We will see that, given a model, there is a critical probability $`p_c`$ such that, by taking a bond weight $`p_B>p_c`$ (including the pure-site case $`p_B=1`$) the site-bond clusters keep percolating at $`T_c`$ and the critical percolation exponents are the same; for $`p_B=p_c`$ the exponents change abruptly to the thermal exponents. The probability $`p_c`$, which is model-dependent, is the minimal probability which still allows the formation of a percolating cluster at $`T_c`$, and this gives us a general prescription for the critical droplets.

## II Results of the simulations

Our investigations consisted of Monte Carlo simulations on square lattices of several models around the critical temperature. We took the same models that were studied in santo , i.e.

1. the Ising model, $`=J_{ij}s_is_j`$ ($`J>0`$, $`s_i=\pm 1`$);
2. a model with nearest-neighbour (NN) ferromagnetic coupling and a weaker next-to-nearest (NTN) antiferromagnetic coupling: $`=J_1_{NN}s_is_jJ_2_{NTN}s_is_j`$ ($`J_1>0`$, $`J_2<0`$, $`|J_2/J_1|=1/10`$, $`s_i=\pm 1`$);
3. the continuous Ising model, $`=J_{ij}S_iS_j`$ ($`J>0`$, $`1S_i+1`$);
4. SU(2) pure gauge theory in 2+1 dimensions;
5. the 3-state Potts model, $`=J_{ij}\delta (s_i,s_j)`$ ($`J>0`$, $`s_i=1,2,3`$);
6. a model obtained by adding to 5) a weaker next-to-nearest (NTN) antiferromagnetic coupling: $`=J_1_{NN}\delta (s_i,s_j)J_2_{NTN}\delta (s_i,s_j)`$ ($`J_1>0`$, $`J_2<0`$, $`|J_2/J_1|=1/10`$, $`s_i=1,2,3`$);

The critical temperatures of all these systems are known with good precision (see santo ), for Models 1 and 5 the values are analytically known. We stress that the models belong to the 2D $`Z(2)`$ (1-4) and $`Z(3)`$ (5,6) universality classes. The estimates of santo  for the main critical indices of the percolation transition of the pure-site clusters for the two classes are in very good agreement with theoretical predictions CK -conpe ; we list these analytical values in Table 1.

For the simulations we made use of standard algorithms like Metropolis or heat bath; in some cases we could apply the Wolff cluster algorithm, which allowed us to reduce sensibly the correlation of the data. For each system we took four to six different lattice sizes. The clusters were identified by means of the algorithm devised by Hoshen and Kopelman kopelman . We used everywhere free boundary conditions for the cluster labeling and say that a cluster percolates if it connects the top with the bottom side of the lattice. At each iteration we calculated the variables $`P`$ and $`S`$ and the size $`S_M`$ of the largest cluster, from which one can determine the fractal dimension $`D`$ of the percolating cluster at $`T_c`$. Moreover, from the data sample of the percolation strength $`P`$ one can extract a variable which turns out to be a formidable tool to investigate numerically the percolation transition. In fact, the number of configurations with (at least) a percolating cluster (i.e. for which $`P0`$) for a given temperature and lattice size, divided by the total number of configurations, returns a scaling variable $`\mathrm{\Pi }`$ called percolation cumulant, whose properties are identical to those of the Binder cumulant in standard thermal transitions binder . In particular, the value of $`\mathrm{\Pi }`$ at the critical threshold is a universal quantity, i.e. it is the same for models in the same universality class. We determined the percolation exponents through standard finite size scaling tecniques at the critical temperature $`T_p`$, considering simply the leading behaviour

$`P(T_p)`$ $``$ $`L^{\beta _p/\nu _p}`$ (2)
$`S(T_p)`$ $``$ $`L^{\gamma _p/\nu _p}`$ (3)
$`S_M(T_p)`$ $``$ $`L^D.`$ (4)
We began our studies starting from the Ising model. We tested three different expressions for the bond probability nota1  $`p_B`$: $`CK_1=1\mathrm{exp}(3J/kT)`$, $`CK_2=1\mathrm{exp}(2.5J/kT)`$, $`CK_3=1\mathrm{exp}(2.2J/kT)`$. In all cases we found that, even for the smallest lattice size we examined ($`100^2`$), the threshold value of the percolation cumulant $`\mathrm{\Pi }`$ did not differ from the value relative to the pure-site clusters ($`0.9832(4)`$), which is a clear indication that the critical indices of the three percolation transitions remain in the universality class of the 2D $`Z(2)`$ pure-site clusters. Figs. 1 and 2 show the situation for the probabilities $`CK_2`$ and $`CK_3`$, respectively.

Indeed, the values of the percolation exponents we extracted from finite size scaling fits of $`P`$, $`S`$ and $`S_M`$ at the critical point are in good agreement with the $`Z(2)`$ values reported in Table 1. Next, we approached the critical value of $`p_{CK}`$ at $`T_c`$ ($`p_{CK}(T_c)=0.58578\mathrm{}`$) by successive numerical trials. We found that, up to a value greater than $`p_{CK}(T_c)`$ by $`45\%`$, the threshold value of the cumulant did not change for any of the lattices we have taken, and the situation is the same as in Figs. 1 and 2. For still lower probabilities the cumulant decreases appreciably for the smaller lattices and the less the larger the size. That is the ”lattice reaction” to the fact that we are near an abrupt discontinuity. We know that the finite size of the lattice reduces divergences to finite peaks and discontinuities to smooth variations. Close to a sharp discontinuity, the real behaviour of the system is reproduced only on very large lattices; for small sizes, the system feels the proximity of the new state and that gives rise to intermediate configurations, which are unphysical. On the other hand, the threshold value of the percolation cumulant on our largest lattice ($`1000^2`$) remained fixed at the pure-site value until $`p_B/p_{CK}(T_c)\mathrm{\hspace{0.17em}1.02}`$, and that clearly suggests that the transition from the pure-site behaviour to the droplet behaviour takes place just when $`p_B=p_{CK}(T_c)`$.

By taking exactly $`p_B=p_{CK}(T_c)`$, the threshold value of the percolation cumulant is again the same for all lattices, and equal to the value $`0.585(1)`$ that labels the universality class of the 2D $`Z(2)`$ droplets. Next, we took some values of $`p_B<p_{CK}(T_c)`$. Just below $`p_{CK}(T_c)`$ we expected to see the same mixed behaviour observed when one approaches the critical probability from above, and that is indeed the case. However, already for $`p_B/p_{CK}(T_c)<0.96`$ we could see again a ”clean” behaviour of the percolation variables on all lattices: the percolation cumulants no longer cross at $`T_c`$ but at a somewhat lower temperature $`T_p`$, which decreases by decreasing $`p_B`$. The value of the cumulant at the crossing point is the same for any $`p_B`$ and agrees with the value corresponding to the 2D random percolation universality class ($`0.450(2)`$), as shown in Fig. 3. Our findings confirm the scenario predicted in CK .

As far as the other models with an Ising-like transition are concerned we remark that, except for the continuous Ising model san2 , the problem of the existence of eventual critical droplets is open. Since in each case the pure-site clusters begin to percolate at $`T_c`$, it was natural for us to check whether also here one has the same situation like in the Ising model. We then sat at $`T_c`$ in every case, and introduced progressively decreasing bond weights. We remark that for the continuous spin models 3 and 4 we bound nearest-neighbour spins of the same sign, independently of their absolute value.

We found that the scenario is indeed the same. In every case, we found a critical probability $`p_c`$, which equals 0.583(1), 0.6115(9) and 0.6275(7) for Model 2,3 and 4, respectively. We adopted several values for $`p_B`$, both above and below $`p_c`$. For $`p_B>p_c`$ we have always found that the percolation point coincides with the critical temperature $`T_c`$ of the model, and that the critical percolation indices coincide (within errors) with the $`Z(2)`$ percolation indices of Table 1. In all cases we could show analogous pictures as Fig. 1 or 2. If $`p_B<p_c`$, the percolation temperature $`T_p<T_c`$ and the exponents belong to the 2D random percolation universality class (as in Fig. 3). Like in the Ising model $`p_c`$ is then the minimal probability for which the site-bond clusters still percolate at $`T_c`$. Fig. 4 shows the threshold value of the percolation cumulant for all $`Z(2)`$ models when $`p_B=p_c`$; all values agree within errors. In this case, the critical indices are in accord with the ones of the 2D Ising droplets, as shown in Table 2.

Finally we investigated Models 5 and 6. We know that the $`q`$-state Potts model can be transformed into a cluster model by means of the Fortuin-Kasteleyn transformation fortuin . The clusters are defined in the same way as for Ising, except that the bond weight $`p_{FK}=1\mathrm{exp}(J/kT)`$, but the situation is identical. It is then not surprising that for the 2D $`q`$-state Potts model nota2  the same scenario as for Ising was predicted conpe . The results of our simulations confirm such prediction. The situation does not change for Model 6: we found a critical bond probability $`p_c=0.61(1)`$, at which the site-bond clusters become critical droplets for the model, as one can see in Table 3. In Fig. 5 we compare the threshold values of $`\mathrm{\Pi }`$ for the two $`Z(3)`$ models when $`p_B=p_c`$.

## III Conclusions

We found a general criterion to identify the critical droplets of various bidimensional systems. The droplets are the clusters obtained by joining nearest-neighbour spins of the same sign (-state for Potts-like systems) with the minimal bond probability $`p_c`$ that still allows the clusters to percolate at the critical point of the thermal transition. For any $`p_B>p_c`$ the onset of percolation for the relative site-bond clusters keeps coinciding with the thermal threshold and the critical indices are the same up to the pure-site case $`p_B=1`$. We stress that this prescription seems to work also for the cases in which one can rigorously define the droplets. For the continuous Ising model, for instance, the droplets are defined by introducing local bond weights which also depend on the length of the spins and not only on their sign san2 . These clusters certainly differ in detail from the droplets defined in this paper; nevertheless their behaviour at criticality is identical. The matter would be even more involved for models with several ferromagnetic interactions, for which a rigorous definition of droplets requires the presence of longer-range connections than just between nearest-neighbour spins san . The fact that the critical behaviour of the system is reproduced by simple site-bond clusters, no matter how complicated the model is, suggests that the long-range fluctuations of the system, which are responsible for the phase transition, are embodied in the simple magnetic domains of the system; the bond probability $`p_c`$ is necessary in order to destroy additional spin correlations due to purely geometrical effects, as already remarked in CK . Besides, we have seen that the result is also valid in cases where a rigorous definition of droplets is, at present, missing (Models 2, 4 and 6). In particular, it remains true for $`SU(2)`$ pure gauge theory, which is a very complicated model involving many different interactions, like multispin couplings, long-ranged couplings (ferromagnetic and antiferromagnetic) and self-interactions. This shows that the result has some generality, and it would be interesting to check to which extent it is true for bidimensional models with a continuous magnetization transition. It would be also interesting to check whether simple site-bond clusters play a role in the description of critical behaviour at higher dimensions as well.

###### Acknowledgements.

I would like to thank H. Satz, Ph. Blanchard and A. Coniglio for many helpful discussions. I gratefully acknowledge the financial support of the TMR network ERBFMRX-CT-970122 and the DFG Forschergruppe FOR 339/1-2.


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# Conductance oscillations in metallic nanocontacts

## I Introduction

The prospects to fabricate molecular devices, extending from a few atoms to 10 $`\mu `$m long carbon nanotubes, have inspired an active research field . The most modern experimental, theoretical and computational methods are used to investigate and model ultimate-size transistors, switches, gates, and memory devices as well as their coupling with the rest of the electronic circuit. In this work we concentrate to chains of Na atoms as ultimate conductors. Similar atomic-scale metallic nanowires have been produced from Au by a scanning tunneling microscope (STM)  and by the mechanically controllable break junction (MCBJ) technique . The formation of Na nanowires has been investigated by first-principles calculations  and the ensuing conductances have been compared with experiments .

The conductance of a nanowire shows nonmonotonic behavior as a function of its length. However, the role of the contact leads cannot be ignored, as shown by Sim et al.  and Yeyati et al. . The purpose of this article is to study the dependence of the conductance not only on the length but also on the shape of the contacts. We show that the shape of the contact, i.e. the bluntness of the STM tip, influences the conductance in an oscillatory way.

Yeyati et al.  recognized the importance of resonance states to the conductance of sharp leads. These resonances exist only at sharp tips, not at blunt ones. In the case of monovalent atoms, such as Na or Au, the appearance of a resonance at the Fermi level can explain the first quantized conductance step as a multiple of $`2e^2/h`$. Sim et al.  showed that the charge neutrality required for the Na chain and the tips of the contacts leads to an even-odd behavior in the conductance as a function of the number of atoms in the chain. This is because for an odd number of atoms the resonance is half-occupied whereas for an even number of atoms the resonance is fully-occupied, leading to a low density of states at the Fermi level.

As Sim et al.  we see the even-odd behavior for lead tips. In addition, the conductance oscillates as a function of the lead opening angle. This results from the change in the angular character of electrons screening the tip regions of the leads.

## II Model

As in Ref , we model the nanocontact by a chain of $`N`$ Na pseudoatoms . To enable a systematic study of the shape effects, we model the leads using the “stabilized jellium” model , where leads of discrete ions have been smeared out to continuous positive charge distributions and a constant potential energy term has been added to stabilize the Na bulk electron density. The computational geometry is depicted in Fig. 1. The positive background charge of each cone corresponds to $`M`$ electrons. The constant density $`n_+`$ of the positive background is determined from the Na valence electron density parameter $`r_s`$ = 3.93 a.u. ($`n_+=3/(4\pi r_s^3)`$). Near the atom chain, the radius of the cones is $`r_s`$ and the larger radii are determined by the number of electrons in the cones, which can be varied at will. We solve the electronic states of the system using the density-functional theory within the local density approximation  assuming the limit of zero external bias.

The system has cylindrical symmetry, so that the problem is computationally two-dimensional. In the middle of the atom chain there is a mirror plane perpendicular to the symmetry axis. The electronic wave functions are required to be even or odd with respect to the mirror plane. Naturally, the Poisson equation involved in the self-consistent loop is solved by requiring mirror symmetry for the Coulomb potential. On the other boundaries, i.e. on a plane parallel to the mirror plane but far outside the jellium cone and on a cylinder surface far from the axis, the wave functions are required to vanish. The numerical solutions of the density-functional equations are obtained by a real-space multigrid scheme .

In the case of a chain of Na atoms there is only one conducting eigenchannel contributing to the electron transport at the Fermi level. Then the mirror symmetry and the Friedel sum rule give the conductance $`G`$ in the zero-bias limit as

$$G=\frac{2e^2}{h}\mathrm{sin}^2\left[\frac{\pi }{2}(N_eN_o)\right],$$
(1)
where $`N_e`$ and $`N_o`$ are the numbers of electrons in the even and odd parity states, respectively. In an infinite system, $`N_e`$ and $`N_o`$ are calculated by integrating the density of states up to the Fermi level. The states are assumed to have the spin degeneracy and to be occupied accordingly. Then the difference of $`N_e`$ and $`N_o`$ arises only from the electrons of the conducting eigenchannel, because only their wave functions may have a finite value at the mirror plane. In our model the conducting eigenchannel corresponds to the quantum number $`m`$ = 0 of the angular momentum around the symmetry axis.

The states with a finite value at the mirror plane ($`m`$ = 0) span an energy region starting somewhat below the Fermi level. They are strongly localized at the chain atoms and the lead tips. These resonance states, as occupied up to the Fermi level, have to participate in neutralizing the positive charge of the atom chain and the tips of the leads. According to the calculations by Sim et al. , for Na atom chains between two Na (111) tips, the neutrality requirement leads for an odd number $`N`$ of Na atoms to a half-filled resonance in the conduction eigenchannel. This means that the Fermi level is at the resonance state, which is filled in a spin-compensated manner totally by one electron. As a result, the difference $`N_eN_o`$ is odd and the conductance is close to $`2e^2/h`$. For an even $`N`$ the Fermi level is off the resonance and the conductance will be less than unity. Below we will show that also electron states which do not correspond to the conducting eigenchannel ($`m>0`$) participate in the charge neutralization in the tips, modifying the conductance behaviour.

In order to study the convergence of the results as a function of the system size we have performed calculations with $`M`$ = 200 and 300 electrons in each jellium cone. The finite size results in a discrete eigenvalue spectrum which is smoothed using the Fermi-Dirac broadening with a finite temperature when occupying the electron states. The broadening should be larger than the single electron level spacing but smaller than the distance between the resonances. The level spacing decreases as $`M^{2/3}`$ so that we can decrease the temperature with increasing $`M`$ and obtain sharper resonance structures. For 200 electrons we have chosen the temperature of 600 K, which was used also by Sim et al.  for cones of 60 and 95 electrons. In the case of 300 electrons in a cone we choose the temperature of 400 K.

## III Results

Our main result is the finding that the conductance of a chain of atoms depends on the cone angle of the leads. In order to understand the reasons we first discuss the changes in the electronic structure in terms of such integrated quantities as the electron density and the local density of states (LDOS). Thereafter the conductance, which reflects changes in the electronic structure on a microscopic level, is given.

Fig. 2 shows the electron density induced by chains of one to four Na atoms between two jellium leads containing 300 electrons each. The cone angle is 69. The induced density is calculated as the difference between the whole system and the corresponding system consisting of the leads only. In accordance with the calculations  having 95 pseudoatoms as leads, the main part of the induced density is localized at the atom chain and the density decays rapidly in the cones. This indicates convergence as a function of the system size. For an even $`N`$ the electron density is slightly more localized than in the case of an odd $`N`$ because for an even $`N`$ strong resonance states are below the Fermi level and are fully occupied. The density of states (DOS) of the system with two Na atoms is shown in Fig. 3. It is obtained from the discrete energy level spectrum given at the bottom of the figure by substituting the lines by Lorentzians, the widths of which correspond to the temperature used in the self-consistent electronic structure calculations. We see that around the Fermi level the single electron level spacing is small in comparison with distances between the strong DOS peaks. The latter are related to the $`m=0`$ resonance structure (the $`m=0`$ eigenenergies are given in the figure as long vertical lines). It can be seen that the region of peaks with a larger amplitude reaches about 1 eV below the Fermi level.

The character of the electron density near the tips of the leads changes as the cone angle increases. This is demonstrated in Fig. 4 which shows the total electron density and its $`m=0`$ state component for three different cone angles. The densities are integrated over a plane perpendicular to the cylinder axis and are given as a function of the position $`z`$ along the axis. Naturally, the total electron density increases close to the tip as the cone angle increases. But it is important to note that the $`m>0`$ electron states contribute most of the density increase. As a result, the $`m=0`$ resonance states feel an increased Coulomb repulsion and are pushed upwards in energy. For the same reason, also other states with low $`m`$ ($`>0`$) values rise in energy, but to a lesser extent.

The shift of the $`m=0`$ states to higher energies can be seen in the local density of states (LDOS) at the Na atom chain. We calculate the LDOS similarly to the DOS discussed above, but now the area of a Lorenzian peak is the density of the state in question integrated over a volume limited by two planes perpendicular to the symmetry axis. In the left panel of Fig. 5 we show the LDOS of the even and odd $`m=0`$ states for the cone angles of 67, 68, and 69. The integration is limited to the atom chain, i.e. between the planes at the central jellium edges. The LDOS of the chain has a structure similar to the result of the atomistic lead calculations . When we open the cone angle, the $`m=0`$ states are shifted, as discussed above, to higher energies. The conductance of the chain is close to $`2e^2/h`$ when the Fermi level is located on top of a peak of the $`m=0`$ LDOS. The left panel of Fig. 5 indicates that the conductance varies rapidly as a function of the cone angle. The right panel of Fig. 5 gives the total LDOS calculated by including the tips of the cones into the integration; the limiting planes are at the depth of $`r_s`$ from the central jellium edges. We see that in this volume, which is important for the charge neutrality of the atom chain, the $`m=0`$ features of the left panel are hardly visible. The change of this total LDOS is also less dramatic than that of the $`m=0`$ LDOS at the atom chain.

On the basis of Figs. 4 and 5 we can conclude that the $`m>0`$ states have an important contribution to the local charge neutrality and influence the conductance of the chain. This is seen in Fig. 6 which gives the conductances of the chains of one to four Na atoms corresponding to these three cone angles. The even-odd oscillation as a function of the number of chain atoms is clear as well as its gradual phase change.

Finally, Fig. 7 shows the conductance for the $`N`$ = 3 chain as a function of the cone angle. Results for system sizes corresponding to 200 and 300 electrons in each jellium cone are given. It can be seen that for both system sizes the conductance is a regularly oscillating function of the cone angle. The temperature is closely connected to the amplitude of the oscillations so that a lower temperature gives stronger oscillations. If we choose a high enough temperature, the oscillation as function of angle disappears but so does the oscillation as function of $`N`$. The number of oscillations seems to increase as the system size increases. This is because the resonance structure becomes more resolved including higher $`m`$ components as the size of the system increases.

The differences in the curves for the systems of 200 and 300 electrons in Fig. 7 indicate that the finite system size has still some influence. However, there are also clear similarities. For example, there appears shallow conductance minima between deeper minima. This structure is connected to the clustering of the resonance $`m=0`$ energy levels as seen in the level spectrum at the bottom of Fig. 3. The effect can be considered as reminiscent of the shell structure in the system of conical confinement.

In Fig. 7 we show for the larger system the conductance of the chain of two Na atoms at large cone angles. The conductances of the $`N=2`$ and $`N=3`$ chains are in opposite phases and according to our calculations this state continues at least to the angle of $`110^{}`$. Thus, we were not able to find a limiting blunt angle at which the influence of the resonance states and the even-odd oscillations in the conductance disappear .

The oscillation of the conductance as a function of the cone angle means the alternation of perfect electron transport and partial electron scattering in the $`m=0`$ channel. The electron scattering is caused by the interference between the $`m=0`$ channel and the non-conducting $`m>0`$ channel. The situation is analogous to the transport through a quantum wire with a side-coupled quantum dot . If the Kondo resonance of the quantum dot lies at the Fermi level the transport channel DOS at the Fermi level is suppressed (the situation is also called as the Fano antiresonance) and the conductance has a dip. In the present model, the $`m>0`$ channels play the role of the side-coupled quantum dot.

As discussed in the Introduction, atomic chains have been experimentally observed for Au . These chains have been interpreted to contain up to four Au atoms. It has been noted that before breaking the last conductance plateau of about one conductance quantum is not smooth but exhibits abrupt changes synchronized with abrupt changes in the elongation force . The steps in the conductance may be of the order of one tenth of the conductance quantum. Our findings give two explanations for these small conductance changes. The conductance may jump abruptly when the number of atoms in the chain increases. On the other hand, the geometry of the lead tips changes affecting also the conductance. These two effects may be superimposed during the actual elongation process.

## IV Conclusions

We have studied the electronic properties of chains of Na atoms between two metallic leads using a pseudoatom-jellium model. The conductances of the chains are calculated using the Friedel sum rule. The conductances show even-odd oscillation as function of number of atoms in the chain confirming the earlier results obtained by a purely atomistic model . There is another oscillation: the conductance oscillates as a function of the lead cone angle. The even-odd oscillation is a direct result of the resonance structure of the electron states of the conducting channel and the charge neutrality at the atom chain and the tips of the leads. The conductance oscillations as a function of the cone angle reflect the fact that also electrons of the non-conducting channel take part in the charge neutralization and that the balance between the conducting and non-conducting channel electrons depends on the cone angle. Thus, when determining the conductance of a nanoconstriction it is important to solve self-consistently for the electronic structure, including the lead regions.

## ACKNOWLEDGMENTS

We acknowledge the generous computer resources from the Center for Scientific Computing, Espoo, Finland. This research has been supported by the Academy of Finland through its Centers of Excellence Program (2000-2005).


text:
# Loops and the Lagrange property

## Abstract.

Let $``$ be a family of finite loops closed under subloops and factor loops. Then every loop in $``$ has the strong Lagrange property if and only if every simple loop in $``$ has the weak Lagrange property. We exhibit several such families, and indicate how the Lagrange property enters into the problem of existence of finite simple loops.

###### Key words and phrases:

Lagrange property, Moufang loop, Bol loop, A-loop

The two most important open problems in loop theory, namely the existence of a finite simple Bol loop and the Lagrange property for Moufang loops, have been around for more than 40 years. While we certainly have not solved these problems, we show that they are closely related. Some of the ideas developed here have been present in the loop-theoretical community, however, in a rather vague form. We thus felt the need to express them more precisely and in a more definite way.

We assume only basic familiarity with loops, not reaching beyond the introductory chapters of Pflugfelder (1990). All loops mentioned below are finite.

We begin with the crucial notion: the Lagrange property. A loop $`L`$ is said to have the *weak Lagrange property* if, for each subloop $`K`$ of $`L`$, $`|K|`$ divides $`|L|`$. It has the *strong Lagrange property* if every subloop $`K`$ of $`L`$ has the weak Lagrange property.

A loop may have the weak Lagrange property but not the strong Lagrange property. Four of the six nonisomorphic loops of order $`5`$ have elements of order $`2`$ and hence fail to satisfy the weak Lagrange property. Let $`K`$ be one of these loops. As noted in (Pflugfelder, 1990, p. 13), if $`L`$ is a loop of order $`10`$ having $`K`$ as a subloop and satisfying the property that every proper subloop of $`L`$ is contained in $`K`$, then $`L`$ will have the weak but not the strong Lagrange property. It is not difficult to construct a multiplication table for such a loop.

Our main result depends on the following lemma, which is a restatement of (Bruck, 1958, Lemma V.2.1).

###### Lemma 1.

Let $`L`$ be a loop with a normal subloop $`N`$ such that

1. $`N`$ has the weak $`(`$resp. strong$`)`$ Lagrange property, and
2. $`L/N`$ has the weak $`(`$resp. strong$`)`$ Lagrange property.

Then L has the weak $`(`$resp. strong$`)`$ Lagrange property.

There are some classes of loops studied in the literature to which the lemma applies directly. For each of these, the normal subloop in question is associative. For instance, an easy induction shows that any solvable loop satisfies the strong Lagrange property. In particular, any (centrally) nilpotent loop satisfies this property as well.

Before we turn to more specific examples, we recall a few definitions. Let $`L`$ be a loop and $`xL`$. When $`x`$ has a two-sided inverse, we denote it by $`x^1`$. A loop $`L`$ has the *automorphic inverse property* if $`x^1y^1=(xy)^1`$ holds for every $`x`$, $`yL`$. A loop $`L`$ is *$`(`$right$`)`$ Bol* (resp. *left Bol*), if $`((xy)z)y=x((yz)y)`$ (resp. $`(x(yx))z=x(y(xz))`$) holds for every $`x,y,zL`$. *Moufang loops* are loops that are both right Bol and left Bol. Since the concepts of right Bol loop and left Bol loop are anti-isomorphic to each other, right Bol and left Bol loops share the same algebraic properties. Thus, in what follows, when we refer to Bol loops, the reader may think of left Bol or right Bol as he or she sees fit. A Bol loop which has the automorphic inverse property is called a *Bruck loop*. Bruck loops of odd order are called *B-loops*(Glauberman, 1964, p. 376). An *A-loop* is a loop all of whose inner mappings are automorphisms Bruck and Paige (1956). Finally, an *$`M_k`$ loop* is a Moufang loop $`L`$ for which $`L/\mathrm{Nuc}(L)`$ has exponent $`k1`$ and no smaller exponent, where $`\mathrm{Nuc}(L)`$ is the nucleus of $`L`$ Pflugfelder (1970); Chein and Pflugfelder (1971).

###### Example 1.

Let $`L`$ be a Moufang loop with an associative normal subloop $`K`$ such that $`L/K`$ satisfies the strong Lagrange property. By the lemma, $`L`$ has the strong Lagrange property.

As an example, if $`L`$ is an $`M_k`$ loop where $`k=2^m+1`$ and if $`K=\mathrm{Nuc}(L)`$, then $`L/K`$ is a Moufang $`2`$-loop which, by Glauberman and Wright (1968) is centrally nilpotent (cf. Chein (1973)).

As another example of this type, let $`L`$ be a Moufang loop with an associative normal subloop $`K`$ such that $`|L/K|`$ is odd. In this case $`L/K`$ has the strong Lagrange property by (Glauberman, 1968, Thm. 2). For instance, if $`L`$ is an $`M_k`$ loop with $`k`$ even, then $`K=\mathrm{Nuc}(L)`$ is an associative normal subloop such that $`L/K`$ is of odd exponent, $`k1`$, and so $`L/K`$ must have odd order (cf. Chein (1973)).

Since every Moufang $`A`$-loop is an $`M_4`$ loop (Kinyon, Kunen and Phillips, 2002, Cor. 2), and every commutative Moufang loop is a Moufang $`A`$-loop Bruck and Paige (1956), it follows that every Moufang $`A`$-loop, and in particular, every commutative Moufang loop has the strong Lagrange property.

That every commutative Moufang loop has the strong Lagrange property is, in fact, a well-known folk result, and follows from the central nilpotence of these loops and the lemma.

###### Example 2.

Let $`L`$ be a Bruck loop with an associative normal subloop $`K`$ such that $`|L/K|`$ is odd. Since $`L/K`$ is a B-loop, it follows from (Glauberman, 1964, Cor. 4) that $`L/K`$ has the strong Lagrange property. By the lemma, so does $`L`$. For instance, since a commutative Moufang loop of odd order is obviously a B-loop, this gives an alternative proof that every such loop has the strong Lagrange property.

###### Example 3.

The lemma also applies directly to those loops $`L`$ for which the derived subloop $`L^{}`$ (i.e., the smallest subloop $`L^{}`$ such that $`L/L^{}`$ is an abelian group) has the strong Lagrange property. For instance, let $`L`$ be a “central” Bol loop in the terminology of Kreuzer Kreuzer (1997), i.e., a Bol loop $`L`$ such that $`L^{}`$ is contained in the center. These are just centrally nilpotent Bol loops of nilpotence class 2, and thus these loops have the strong Lagrange property. As another example, Bruck and Paige Bruck and Paige (1956) showed that an A-loop $`L`$ has the property that all of its loop isotopes are A-loops if and only if $`L/\mathrm{Nuc}(L)`$ is a group, in other words, if and only if $`L`$ is nuclearly nilpotent of class $`2`$. By the lemma, such an $`L`$ has the strong Lagrange property.

We now come to our main result—the connection between simple loops and loops satisfying the Lagrange property.

###### Theorem 1.

Let $``$ be a nonempty family of finite loops such that

1. If $`L`$ and $`NL`$, then $`N`$;
2. If $`L`$ and $`NL`$, then $`L/N`$;
3. Every simple loop in $``$ has the weak Lagrange property.

Then every loop in $``$ has the weak Lagrange property.

###### Proof.

We proceed by induction on the order of loops in $``$. Note that (1) implies that $``$ contains the trivial loop $`1`$, for which the desired conclusion is trivial. Now fix $`L`$ and assume that the result holds for all loops in $``$ of order less than $`|L|`$. If $`L`$ is simple, we are finished by (3). Thus assume that $`L`$ is not simple, so that $`L`$ has a nontrivial proper normal subloop $`N`$. Since $`|N|<|L|`$, (1) and the induction hypothesis imply that $`N`$ has the weak Lagrange property. Since $`|L/N|<|L|`$, (2) and the induction hypothesis imply that $`L/N`$ has the weak Lagrange property. By Lemma 1, $`L`$ has the weak Lagrange property. ∎

###### Corollary 1.

Let $``$ be a nonempty family of finite loops such that

1. If $`L`$ and $`KL`$, then $`K`$;
2. If $`L`$ and $`NL`$, then $`L/N`$;
3. Every simple loop in $``$ has the weak Lagrange property.

Then every loop in $``$ has the strong Lagrange property.

###### Proof.

Since (1’) implies (1), Theorem 1 implies that every loop in $``$ has the weak Lagrange property. But then (1’) yields the desired result. ∎

###### Corollary 2.

Let $`𝒱`$ be a variety of loops such that every simple loop in $`𝒱`$ has the weak Lagrange property. Then every loop in $`𝒱`$ has the strong Lagrange property.

Corollary 2 is of particular interest for those varieties of loops for which there exists a classification of all simple loops. A prominent example is the variety of Moufang loops, where it is known that every simple nonassociative Moufang loop is isomorphic to a Paige loop (cf. Paige (1956), Liebeck (1987)). It follows from Corollary 2 that if the weak Lagrange property can be established for each of the Paige loops, then every Moufang loop will have the strong Lagrange property.

There is one Paige loop for every finite field $`GF(q)`$; its order is $`q^3(q^41)`$ when $`q`$ is even, and $`q^3(q^41)/2`$ when $`q`$ is odd Paige (1956). The weak Lagrange property for the smallest 120-element Paige loop has been established in Guiliani and Milies (2000) and Vojtěchovský (2001). The next smallest Paige loop has order $`1080`$. Thus based on published literature, we can state this result.

###### Corollary 3.

Every Moufang loop of order less than $`1080`$ has the strong Lagrange property.

###### Proof.

A simple Moufang loop of order less than $`1080`$ is a group or the smallest Paige loop. The result follows from Corollary 1. ∎

Incidentally, since no Paige loop is commutative, it follows from Corollary 2 that, once again, every commutative Moufang loop has the strong Lagrange property.

The authors have been informed by G. E. Moorehouse Moorehouse (2002) that by a computer search, he has found that the Paige loop of order $`1080`$ satisfies the weak Lagrange property. If we assume this to be correct, then we may state the following.

###### Corollary 4.

Every Moufang loop of order less than $`16320`$ has the strong Lagrange property.

Altogether, we have demonstrated that a loop has the strong Lagrange property whenever it belongs to one of the following classes: Moufang loops with an associative normal subloop of odd index, Bruck loops with an associative normal subloop of odd index, loops whose derived subloops have the strong Lagrange property, and Moufang loops of order less than 1080.

We conclude this paper with a couple of remarks on a potential application for Corollary 2 to the existence of finite simple non-Moufang Bol loops. This can be split into two problems: the existence of a finite simple Bruck loop and the existence of a finite simple proper (non-Moufang, non-Bruck) Bol loop.

First, to establish the existence of a finite simple Bruck loop, it would be sufficient to find a Bruck loop which violated the weak Lagrange property, for then Corollary 2 would imply the existence of a simple Bruck loop which is not a cyclic group.

On the other hand, Corollary 2 might apply to the problem of the existence of finite simple proper Bol loops if the weak Lagrange property is established for all Paige loops. It would then be sufficient to find a Bol loop which violated the weak Lagrange property, for by Corollary 2, there would exist a simple Bol loop which violated that property. If all simple Moufang loops have the weak Lagrange property, then the simple Bol loop in question will not be Moufang.


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# Self-Trapping of Polarons in the Rashba-Pekar Model

## Abstract

We performed quantum Monte Carlo study of the exciton-polaron model which features the self-trapping phenomenon when the coupling strength and/or particle momentum is varied. For the first time accurate data for energy, effective mass, the structure of the polaronic cloud, dispersion law, and spectral function are available throughout the crossover region. We observed that self-trapping can not be reduced to hybridization of two states with different lattice deformation, and that at least three states are involved in the crossover from light- to heavy-mass regimes.

Properties of particles strongly coupled to their environment are of importance in many fields of physics and are attracting constant attention given extreme diversity of what may be called a “particle,” an “environment,” and how they interact with each other. In most general terms, self-trapping (ST) means a dramatic transformation of particle properties when system parameters are slightly changed. Landau landau  showed that the “trapped” (T) particle state with strong lattice deformation around it and the weakly perturbed “free” (F) particle state may have the same energy at some critical value of the coupling strength, $`\alpha _c`$.

Of course, the resonance between F and T states is not infinitely sharp since the matrix element hybridizing them is non-zero, i.e. ST phenomenon is a crossover, rather than a transition, and all polaron properties are analytic in $`\alpha `$—see Ref. Gerlach,  for an explicit proof. This theorem makes the notion of ST rather vague since there is always some admixture of one state in another. Moreover, it challenges the adopted opinion that only two, namely F and T, states are in competition. If there are more than two states within the energy scale of the hybridization matrix element then all of them are mixed and the F-T classification fails. In fact, the two-states assumption on which the current theory is based is not supported by experiments and rather complex spectra are usually observed instead Matsui ; Koda .

According to the standard criterion R82 ; UKKTH86 , ST takes place if there is a barrier $`U_B`$ in the adiabatic potential between the bare-particle and polaron states. It occurs, almost by definition, in the intermediate coupling regime where perturbation theory is not applicable. Hence, the existence of a barrier—if the very notion of the adiabatic potential is not ill defined—and the ST phenomenon can be addressed only by an exact method, because in the intermediate coupling regime an analytic solution is hardly available, and even sophisticated variational treatments often give misleading results oops .

In this Letter, we consider a typical model in which particle couples to the environment of gapped dispersionless optical phonons. For this model it is possible to define ST in a mathematically rigorous way and proceed with its quantitative study. We show how various particle properties (energy, effective mass, dispersion law, and the structure of the polaronic cloud) change between weak- and strong-coupling limits, and provide detailed information about ST of polarons, which is not based on any approximations. Besides, we show that there are at least three states involved in mixing in the critical region and, thus commonly accepted concept of only F and T states mixing at $`\alpha _c`$ appears to be oversimplified. In fact, we are not aware of any other numerical study testing how accurate are existing treatments of the ST problem.

The Hamiltonian of the system consists of the free-particle term (we consider continuum three-dimensional case with dispersion relation $`\epsilon (𝐤)=k^2/2m`$ )

$$H_\text{e}=\underset{𝐤}{}\epsilon (𝐤)a_𝐤^{}a_𝐤,$$
(1)
the Hamiltonian of the phonon bath

$$H_{\text{ph}}=\underset{𝐪}{}\omega _qb_𝐪^{}b_𝐪=\omega _0\underset{𝐪}{}b_𝐪^{}b_𝐪,$$
(2)
and the standard density-displacement interaction polaron

$$H_{\text{e-ph}}=\underset{𝐤,𝐪}{}V(𝐪)\left(b_𝐪^{}b_𝐪\right)a_{𝐤𝐪}^{}a_𝐤.$$
(3)
In Eqs. (1-3), $`a_𝐤`$ and $`b_𝐪`$ are the particle and phonon annihilation operators in momentum space, correspondingly.

Our study is based on the quantum Monte Carlo simulation of the polaron Green function in imaginary time at $`T=0`$ and subsequent analytic continuation to the real frequencies PS ; MPSS ; QDST . The method suggested in Refs. PS ; MPSS ; QDST  is free from approximations and systematic errors. It is particularly suited for the study of ST problem where several $`\delta `$-peaks are expected below the spectral continuum in the Lehman expansion

$$S^{(𝐤)}(\omega )=\underset{\nu }{}\delta (\omega E_\nu (𝐤))|\nu |a_𝐤^{}|\text{vac}|^2.$$
(4)
Here $`\{|\nu \}`$ is a complete set of eigenstates of $`H`$ in the momentum sector $`𝐤`$, i.e. $`H|\nu (𝐤)=E_\nu (𝐤)|\nu (𝐤)`$.

Separating stable quasiparticle states (labeled by index $`i`$) from continuum, we rewrite Eq. (4) as

$$S^{(𝐤)}(\omega )=\underset{i}{}Z_i^𝐤(0)\delta \left(\omega E_i^{(𝐤)}\right)+_{\omega _c}𝑑\omega s^{(𝐤)}(\omega ),$$
(5)
where $`Z_i^𝐤(0)`$ and $`E_i^{(𝐤)}`$ are $`Z`$-factors and energies of stable states, and the continuum threshold is given by $`\omega _c=E_0^{(𝐤=\mathrm{𝟎})}+\omega _0`$. Any state with $`E>\omega _c`$ is unstable against single- ($`n=1`$) or multi-phonon ($`n>1`$) emission process $`EE_\mathrm{i}^{(𝐩)}+n\omega _0`$, where momentum $`𝐩`$ is selected only by the energy conservation law since phonons are dispersionless.

Speaking rigorously, by self-trapping one understands the existence of such a region in the parameter space of $`H`$ where more than one stable polaron states, differing by the degree of polarization of the lattice, coexist. This definition implies three critical points in the coupling constant (keeping other parameters fixed for simplicity), $`\alpha _{c1}(𝐤)<\alpha _c(𝐤)<\alpha _{c2}(𝐤)`$. The ST “transition point” $`\alpha _c`$ is understood as the point of avoided crossing between the two lowest polaron states. At this point the groundstate of the polaron is a hybrid of states with substantially different degrees of lattice polarization. The critical points $`\alpha _{c1}`$ and $`\alpha _{c2}`$ correspond to the appearance and disappearance of the extra stable state(s), respectively. \[By definition, the energy difference $`\mathrm{\Delta }E^{(𝐤)}(\alpha )`$ between the ground and first stable excited state, which has its minimum at $`\alpha _c(𝐤)`$, ought to be less than $`\omega _cE_0^{(𝐤)}`$.\] Critical couplings introduced above are consistent with previous considerations landau ; R82 ; UKKTH86  and have an advantage of being unambiguous even when the minimal gap $`\mathrm{\Delta }E^{(𝐤)}(\alpha _c(𝐤))`$ is not small aku .

A typical system that is believed to feature ST is the so-called Rashba-Pekar model PekarRa ; DyPe  which describes Wannier exciton in the $`1s`$ state interacting with optical vibrations via electrostatic potential UKKTH86

$$V(𝐪)=\gamma (𝐪)\left\{\frac{1}{[1+(\xi _ea_Bq)^2]^2}\frac{1}{[1+(\xi _ha_Bq)^2]^2}\right\},$$
(6)
$$\gamma (𝐪)=i\left(2\sqrt{2}\alpha \pi \right)^{1/2}q^1.$$
(7)
Here $`\alpha `$ is the standard dimensionless coupling constant, $`a_B`$ is the Bohr radius, and $`\xi _{e,h}=m_{e,h}/[2(m_e+m_h)]`$ is given in terms of electron ($`m_e`$) and hole ($`m_h`$) masses, respectively.

In this Letter, we focus on the parameters corresponding to the curve number 2 of Ref. PekarRa , which is believed to describe ST in the strong-coupling regime. Setting the total bare mass of the exciton $`m=m_e+m_h`$, phonon frequency $`\omega _0`$, electric charge, and Plank constant to unity, one finds that $`m_e=0.065`$. The Bohr radius can be used to change the degree of adiabaticity in the model. Below we shall thoroughly consider an “almost adiabatic” case (i) with $`U_B/\omega _0=2`$ (which is realised for $`a_B=0.467`$) and outline some peculiar features of the “nonadiabatic” situation (ii) with $`U_B/\omega _0=0.5`$ ($`a_B=0.934`$). The critical coupling constants, determined within the approach of Ref. PekarRa , are then $`\alpha _c^{\text{ad}}14.3`$ and $`\alpha _c^{\text{ad}}7.2`$, respectively.

In Fig. 1 we show how the groundstate properties ($`𝐤=0`$) depend on the coupling strength. The groundstate energy, the effective mass $`m^{}`$, and the average number of phonons in the polaronic cloud

$$N=𝐤=0|\underset{𝐪}{}b_𝐪^{}b_𝐪|𝐤=0,$$
(8)
clearly indicate drastic changes around $`\alpha _c18.35`$. At this point the energy derivative changes very fast, and both $`N`$ and $`m^{}`$ ungergo step-wise increase visible even on the logarithmic plot for $`m^{}`$. In a narrow region between $`\alpha =17.5`$ and $`\alpha =19`$ the effective mass increases by two orders of magnitude. The remarkable fact is that at $`\alpha _c`$ the strong-coupling approach is still far from being accurate (dotted line DyPe  in the upper panel of Fig. 1). Besides, the adiabatic critical constant $`\alpha _c^{\text{ad}}21`$ DyPe  differs significantly from our value $`\alpha _c18.35`$. For the “nonadibatic” case (ii) the behavior of the groundstate properties is qualitatively the same, but quantitative deviations from the strong-coupling limit are larger.

Next, we study how the phonon cloud evolves throughout the ST critical region. Partial $`n`$-phonon contributions to the polaron ground state $`Z_0^𝐤(n)`$ are the probabilities of finding exactly $`n`$ phonons in the cloud, and the average number of phonons introduced earlier, is just $`N=_nnZ(n)`$. Figure 2 shows $`Z_0^{𝐤=0}(n)`$ distributions at $`\alpha =18`$ (below the crossover region), $`\alpha =\alpha _c=18.35`$, and $`\alpha =19`$ (trapped state). We see that the distribution at $`\alpha _c`$ has two peaks and is half-way between the two limiting cases. However, in the “nonadiabtic” case (ii) the structure with two maxima in $`Z(n)`$ is missing. Therefore, the peculiar behavior presented in Fig. 1 is a general feature of the ST phenomenon whereas the two-peak structure of the phonon distribution is specific for the adiabatic limit.

The spectral function around the critical point cond-mat  reveals up to three stable excited states below the continuum threshold (see examples of the Lehman function in Fig. 3). We observe in Fig. 4 that three polaronic states (in the energy range comparable with the hybridization strength) participate in the ST crossover. We underline that all three states have large $`Z`$-factors ($`>0.1`$). Therefore, for the given set of parameters more than two states are mixed at the crossover point and the standard picture of F-T hybridization at the tip of the ST crossover fails. One can speculate that extra stable states in the gap, which standard theory puts into the spectral continuum, are due to excited levels of highly nonlinear ST potential in the resonating region. However, this interpretation is essentially qualitative since the concept of adiabatic potential breaks down in the crossover region.

So far we have considered ST crossover at zero momentum, i.e., for the ground state. However, same considerations apply to finite momentum states, as long as $`k<k_c`$ where $`k_c`$ is defined as the point where $`E_0^{(𝐤)}=\omega _c`$ and the polaron spectrum has an end point Larsen ; PS . For $`\alpha <\alpha _c`$ the ground state is characterized by small lattice distortion and light effective mass and thus the dispersion law associated with this state rises steep with $`𝐤`$. On another hand, the dispersion curve of the excited heavy-mass state is nearly flat which means that light- and heavy-branches have to intersect at some wave vector. In Fig. 5 we plot the groundstate dispersion law and the average number of phonons in the ground state for $`\alpha =17.75`$ which we interpret as the level crossing picture (see the figure caption). Notice the agreement between the spectral analysis at $`𝐤=0`$ and the parabolic fit of the heavy mass branch.

By all accounts, the existence of more than one stable polaron state is a highly nontrivial qualitative property of the model whether the hybridization gap between these states is small, or not. Moreover, the ST crossover is not necessarily limited to hybridization of only two states. Recent studies of the Holstein polaron in 1D strongly support the universality of the latter statement since more than two stable states were found there as well Macri .

We found that the dependence of $`E_0`$ and $`N`$ (but not the structure of the cloud) on coupling can be used as an indirect indication of the self trapping phenomenon with a well-defined “transition point” (the point of minimal gap between the ground and first stable excited state). It was considered previously as a theorem, that ST may occur only in dimensions $`d>2`$ R82 ; UKKTH86 ; however, the definition of what has to be counted as a ST transition was not given in quantitative terms. We believe that it is more appropriate to use less “radical”, but unambiguous, definition adopted in our paper. Recently, the second stable polaron state was found to exist for the Holstein polaron in a one-dimensional lattice BoTru99  and in infinite dimension approximation CiuPas95 .

This work was supported by the National Science Foundation under Grant DMR-0071767 and RFBR No 01-02-16508.