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# Investigation of the performance of an optimised MicroCAT, a GEM and their combination by simulations and current measurements

## 1 Introduction

With the rise of micropattern gas gain devices like GEM , MICROMEGAS , CAT  or MicroCAT  the field of application of gas filled detectors has been widened up. These structures accept high rates and due to their parallel plate geometry they produce short signals and good time-resolution.
Several attempts have been made in the past to enhance the gain and the reliability by combining micropattern structures. The performance of the combination of MSGCs with GEM structures is reported in Refs. . The combinations of MSGCs and MGCs with GEM, MICROMEGAS and Plate Avalanche Chambers are discussed in Ref.  with a special emphasis on rate and gain limitations. A GEM, used as a preamplification stage, has also been successfully combined with a Groove Chamber . First results of a device combining a MICROMEGAS and a GEM have been presented in Ref. . GEM structures have been combined to double GEM , triple GEM and even to quad GEM configurations , which reach an enormous gas gain in the order of $`10^510^6`$.
Adding a GEM to the MicroCAT structure a stable operation with respect to sparks is obtained at moderate potentials; nevertheless quite high gas gains are achievable at higher potentials. For this reason the detector can be operated in applications where higher gas pressures ($`3\mathrm{bar}`$) and high-$`Z`$ gases (like e.g. Xenon) are required, i.e. in X-ray detection, as will be shown in this paper.
The intention of this investigation is to optimise MicroCAT- and GEM-based detector systems for X-ray imaging (typical photon energy range: $`525\mathrm{keV}`$), where the drift gaps are usually several $`\mathrm{cm}`$ large and the drift fields are in the range of $`1\mathrm{kV}/\mathrm{cm}`$ or even less.

## 2 Study of the optimised MCAT215

In the past several MicroCAT structures have been investigated . Recently, an optimised MicroCAT mesh has been produced by Stork Screens111Stork Screens, Boxmeer, Netherlands. In this section we compare the charge transfer derived from current measurements to simulations, and we demonstrate that the new device is superior to previously investigated MicroCAT structures with respect to maximum electron transparency (to maximise the effective gain) and minimum ion feedback (to avoid field perturbations in the drift region).

### 2.1 Characteristics

The MicroCAT structure (see Fig. 1) has been optimised with respect to maximum electron transparency and minimum ion feedback while retaining a good mechanical stability .

The parameters of the newly built device are given together with those of previously used MicroCATs in Table 1.

The holes which have a hexagonal shape with edges rounded by the production process form a hexagonal lattice. The cathode distance between the MicroCAT and the subjacent anode amounts to $`d=(130\pm 10)\mu \mathrm{m}`$ (see Fig. 2),

which is in fact very close to the optimum distance of about $`100\mu \mathrm{m}`$ with respect to maximum time-resolution. The anode is realised by an interpolating resistive readout structure . The drift region has a height of $`27\mathrm{mm}`$ (since the GEM structure is not mounted). For all measurements in this section the detector volume is filled with a gas mixture of $`1\mathrm{bar}`$ $`\text{Ar/CO}_2`$ (90/10).
The charge transfer behaviour of the MicroCAT depends only on the ratio $`\eta =E_{\text{drift}}/E_{\text{MCAT}}`$ of the fields above and below the mesh. This has been confirmed by simulations .

### 2.2 Charge transfer behaviour

For the determination of the charge transfer the measurement of at least two of the following three currents is neccessary:

$`I_{\text{drift}}`$ $`=I_0+\delta \epsilon (G1)I_0`$ (1)
$`I_{\text{MCAT}}`$ $`=(1\epsilon )I_0+(1\delta )\epsilon (G1)I_0`$ (2)
$`I_{\text{anode}}`$ $`=\epsilon GI_0`$ (3)
with $`I_0`$ as the incoming current:

$`I_0=R{\displaystyle \frac{E_\gamma }{W}}e.`$ (4)
Here, $`\epsilon `$ denotes the electron transparency, $`\delta `$ the ion feedback, which describes the fraction of ions drifting back to the drift cathode, $`G`$ the gas gain, $`R`$ the photon rate, $`E_\gamma `$ the mean energy deposited by the photons in the detector, $`W`$ the mean ionisation potential of the gas atoms/molecules and $`e`$ the elementary charge.
Since Eqs. 1-3 fulfill current conservation, equivalent to $`I=0`$, only two of the three relations are independent and thus not sufficient to determine all three unknown variables $`\epsilon `$, $`\delta `$ and $`G`$. Therefore, one additional condition is required, which we determine by the simulation presented in the following paragraph.

#### 2.2.1 Simulations

The electric fields for the MicroCAT structures have been calculated in three dimensions using the Maxwell package . The charge drift was calculated using the Garfield program . The gas properties used for the Garfield simulation like electron diffusion or drift velocity are calculated by the Magboltz program . The distance between the lower side of the MCAT and the anode has been set to $`100\mu \mathrm{m}`$, the MCAT voltage to $`450\mathrm{V}`$ while the anode structure has zero potential, leading to an average electric field in the amplification gap of $`E_{\text{MCAT}}=45\mathrm{kV}/\mathrm{cm}`$. All potentials are assumed to be constant during the simulation since the change of the potential during one multiplication process due to charge motion in the real detector is calculated to be in the order of $`𝒪(\mathrm{mV})`$.
Diffusion has been included for the drifting electrons but neglected for the ions since this contribution is expected to be small. Charge multiplication has not been considered. The ion feedback simulation is based on an effective size of the ion cloud of about $`\sigma =30\mu \mathrm{m}`$. A more detailed description of the charge transfer simulation can be found in Ref. .
The results of the simulation for the electron transparency $`\epsilon `$ and ion feedback $`\delta `$ are shown in Fig. 3

as a function of the ratio $`\eta =E_{\text{drift}}/E_{\text{MCAT}}`$ for fixed $`E_{\text{MCAT}}`$. As expected, the ion feedback increases with $`\eta `$ but the electron transparency decreases.

#### 2.2.2 Measurements and comparison with simulations

We have measured the electric currents at all electrodes as a function of the ratio $`\eta =E_{\text{drift}}/E_{\text{MCAT}}`$ with the settings $`E_{\text{MCAT}}49\mathrm{kV}/\mathrm{cm}`$ and $`d=130\mu \mathrm{m}`$. Due to technical reasons the measurements of $`\epsilon `$ and $`\delta `$ are restricted to small values of $`\eta `$ below about $`0.03`$. In Section 4 the range of $`\eta `$ is extended to larger values of about $`0.16`$.
From the measured currents we compute the effective gain $`G_{\text{eff}}`$ using the relations 13:

$`G_{\text{eff}}=\epsilon G={\displaystyle \frac{I_{\text{drift}}+I_{\text{MCAT}}}{I_0}}.`$ (5)
The gain variation due to the increasing drift field in the investigated range of $`\eta `$ has been calculated with Garfield for electrons starting $`100\mu \mathrm{m}`$ above the MCAT along the symmetry axis of a hole to be less than $`2\%`$. Therefore, the measured product $`\epsilon G`$ is expected to follow the simulation of $`\epsilon `$. In Fig. 4

where we compare the measurement with the simulation, we observe that contrary to the simulation the measured product drops at small values of $`\eta `$. We attribute this effect to attachment of the primary electrons and to recombination with back drifting positive ions. These effects which have not been considered in the simulation seem to be negligible at higher drift fields corresponding to $`\eta >0.02`$. We derive an effective electron transparency $`\epsilon `$ (see Fig. 4) by normalising the measured $`\epsilon G`$ to the simulation of $`\epsilon `$ at $`\eta =0.02`$. The systematic uncertainty of this procedure is indicated in the figure by the enlarged error bars.
We also compare the ion feedback $`\delta `$ with the measurement using the reasonable approximation $`G1`$:

$`\delta {\displaystyle \frac{I_{\text{drift}}I_0}{I_{\text{drift}}+I_{\text{MCAT}}}}.`$ (6)
The measurement deviates considerably from the simulation at small $`\eta `$ illustrated in Fig. 5.

Obviously, our model is too coarse in this region of $`\eta `$.

#### 2.2.3 Comparison with other MicroCAT types

Fig. 6

shows a comparison of the measured effective electron transparency $`\epsilon `$ of four MicroCAT structures with dimensions summarised in Table 1. The optimised mesh offers the largest electron transparency. The drop of the effective electron transparency at low $`\eta `$ is different for the different MicroCATs because the amount of gas impurities slightly varies from measurement to measurement.
The comparison of the ion feedback $`\delta `$ of the MicroCAT structures (see Fig. 7)

shows, that the fraction of back drifting ions of the optimised MCAT215 structure is nearly as small as for the old MCAT215 structure and lower than that of the MCAT155 device, although the electron transparency $`\epsilon `$ of the optimised mesh is much larger than that of the competing devices (compare to Fig. 6).

### 2.3 Charge multiplication behaviour

Knowing the transparency $`\epsilon `$, the gas gain $`G`$ can be calculated from Eq. 5:

$`G={\displaystyle \frac{I_{\text{drift}}+I_{\text{MCAT}}}{\epsilon I_0}}.`$ (7)
Fig. 8

shows the gain $`G`$ as a function of the MCAT voltage. It has been obtained from the observed pulse heights of an $`{}_{}{}^{55}\text{Fe}`$-source where the gain had been calibrated at one voltage to the current measurement. The maximum gain, which we define as the gas amplification, that can be reached within a discharge limit of less than $`1\text{spark}/30\mathrm{s}`$, is in the order of $`210^4`$.

### 2.4 Conclusion

The comparison of the optimised and the three previously investigated MicroCAT structures shows that the new mesh is superior with respect to electron transparency. The ion feedback of the optimised structure is in a reasonable range ($`<8\%`$ up to $`\eta =0.025`$). In order to reach maximum effective gain the optimised device should be operated with ratios $`\eta 0.02`$ of the fields above and below the MCAT. A maximum gain of about $`210^4`$ can be obtained at atmospheric pressure for Argon gas mixtures.

## 3 Study of the GEM

The charge transfer and gas gain behaviour of the GEM is investigated by simulations and current measurements to obtain the optimum operation parameters in view of a combination of the GEM with the MicroCAT. The influence of different voltage settings and gas mixtures and pressures has been studied.

### 3.1 Characteristics

The GEM structure is fixed above the MicroCAT at a distance of $`2\mathrm{mm}`$ (see Fig. 2). The MicroCAT serves as anode with a slightly positive voltage ($`U_{\text{MCAT}}+5\mathrm{V}`$). In this geometry the drift region above the GEM amounts to about $`25\mathrm{mm}`$, the region below the gas electron multiplier corresponds to the distance to the MicroCAT structure, consequently $`2\mathrm{mm}`$. We denote the electric field above and below the GEM with drift field and transfer field, respectively.
The GEM  (see Fig. 9),

itself, has a hexagonal hole arrangement with a pitch of $`140\mu \mathrm{m}`$, an optical transparency of about $`12\%`$ and a total thickness of $`60\mu \mathrm{m}`$ (see Fig. 10).

The current measurements have been carried out with a $`{}_{}{}^{55}\text{Fe}`$-source, collimated to $`5\mathrm{mm}^2`$, emitting photons with a rate of about $`45\mathrm{kHz}`$.

### 3.2 Charge transfer behaviour

The charge transfer behaviour of the GEM can be described by four current equations. Two electron transparencies are introduced: $`\epsilon _1`$ is the probability, that the electrons, coming from the drift/conversion region, reach the centre of a GEM hole; $`\epsilon _2`$ is the probability, that these electrons reach the anode. This approach has already been introduced by other groups (see for example in Ref. ). The ion feedback is again denoted by $`\delta `$.

$`I_{\text{drift}}`$ $`=I_0+\delta \epsilon _1(G1)I_0`$ (8)
$`I_{\text{GEM-top}}`$ $`=(1\epsilon _1)I_0+(1\delta )\epsilon _1(G1)I_0`$ (9)
$`I_{\text{GEM-bottom}}`$ $`=\epsilon _1(1\epsilon _2)GI_0`$ (10)
$`I_{\text{anode}}`$ $`=\epsilon _1\epsilon _2GI_0`$ (11)
Current conservation reduces these equations to three independent relations. In the following we make use of the effective gain which is defined by $`G_{\text{eff}}=\epsilon _1\epsilon _2G`$.

#### 3.2.1 Simulations

Like in the previous section the three-dimensional electric field in the GEM geometry and the charge transfer behaviour have been investigated with Maxwell and Garfield, respectively. For the transparency simulation the charge multiplication process has not been considered; ion feedback simulations have not been carried out.
If not stated differently, we have assumed in the simulations a drift field of $`E_{\text{drift}}=500\mathrm{V}/\mathrm{cm}`$, a transfer field of $`E_{\text{trans}}=2000\mathrm{V}/\mathrm{cm}`$, a GEM voltage of $`\mathrm{\Delta }U_{\text{GEM}}=450\mathrm{V}`$ and a gas mixture of $`1\mathrm{bar}`$ and $`2.5\mathrm{bar}`$ $`\text{Ar/CO}_2`$ (90/10).

##### Influence of the drift field:

The dependency of the electron transparencies $`\epsilon _1`$ and $`\epsilon _2`$ on the applied drift field ($`100\mathrm{V}/\mathrm{cm}E_{\text{drift}}1000\mathrm{V}/\mathrm{cm}`$) is shown in Fig. 11.

All electrons reach the centre of the hole in the GEM structure ($`\epsilon _1=1`$), independent of the chosen gas pressure. The parameter $`\epsilon _2`$ is not influenced noticeably by the drift field. The deviation of $`\epsilon _2`$ between the two gas pressures can be explained by the smaller electron diffusion at higher pressure.
The situation is very different from that in particle physics applications where usually due to rather high drift fields $`\epsilon _1`$ is smaller than $`100\%`$. In our case the overall electron transparency is obviously limited by diffusion effects which cause a large fraction of electrons to be caught by the lower electrode.
We have also studied the effect of drift field variations on the gain $`G`$. The gain was calculated with Garfield for one electron starting $`100\mu \mathrm{m}`$ above the GEM along the symmetry axis of a hole. The smallest gain $`G_{\text{norm}}(E_{\text{drift}})`$, which is obtained at a drift field of $`E_{\text{drift}}=100\mathrm{V}/\mathrm{cm}`$, is normalised to $`1`$. The gain increases by about $`5\%`$ in the investigated drift field range.

##### Influence of the transfer field:

The electron transparencies $`\epsilon _1`$ and $`\epsilon _2`$ as a function of the applied transfer field ($`500\mathrm{V}/\mathrm{cm}E_{\text{trans}}6000\mathrm{V}/\mathrm{cm}`$) are shown in Fig. 12.

The transparency $`\epsilon _1`$ is constant $`100\%`$ for all applied transfer fields, whereas $`\epsilon _2`$ shows a strong increase with rising transfer fields. Smaller electron diffusion at higher pressure leads to a larger $`\epsilon _2`$. Fig. 12 also shows the normalised gain $`G_{\text{norm}}`$ as a function of the transfer field. The change at low transfer fields is about $`5\%/(1000\mathrm{V}/\mathrm{cm})`$; identical as observed with a variation of the drift field (see Fig. 11). At transfer fields $`E_{\text{trans}}4000\mathrm{V}/\mathrm{cm}`$ the parallel plate amplification starts in the gap between the GEM and the anode plane, resulting in an additional contribution to the gain $`G`$.

##### Influence of the GEM voltage:

The dependence of the electron transparencies on the applied GEM voltage ($`50\mathrm{V}\mathrm{\Delta }U_{\text{GEM}}500\mathrm{V}`$) has been studied (see Fig. 13).

The transparencies $`\epsilon _1`$ and $`\epsilon _2`$ depend only weakly on the GEM voltage. For very low GEM voltages $`\epsilon _1`$ decreases because the drift channel through the GEM holes becomes wider. Smaller diffusion at a gas pressure of $`2.5\mathrm{bar}`$ results in a larger electron transparency than for atmospheric pressure. The calculated GEM gain $`G`$ has the typical exponential shape with increasing operation voltage.

#### 3.2.2 Measurements and comparison with simulations

A gas mixture of $`\text{Ar/CO}_2`$ (90/10) at a pressure of $`1\mathrm{bar}`$ was chosen for most of the measurements if not stated differently. In addition, the charge transfer and multiplication behaviour was investigated for several Argon, Krypton, Xenon and $`\text{CO}_2`$-quench gas mixtures at various pressures up to $`2.5\mathrm{bar}`$.
From Eqs. 811 the product $`\epsilon _1G`$, the transparency $`\epsilon _2`$ and the ion feedback $`\delta `$ (using the reasonable approximation $`G1`$) can be calculated:

$`\epsilon _1G`$ $`={\displaystyle \frac{(I_{\text{GEM-bottom}}+I_{\text{anode}})}{I_0}}`$ (12)
$`\epsilon _2`$ $`={\displaystyle \frac{I_{\text{anode}}}{I_{\text{GEM-bottom}}+I_{\text{anode}}}}`$ (13)
$`\delta `$ $`{\displaystyle \frac{I_{\text{drift}}I_0}{I_{\text{drift}}+I_{\text{GEM-top}}}}`$ (14)
##### Influence of the drift field:

Fig. 14

shows the influence of the drift field on the product $`\epsilon _1G`$ for various gas pressures of $`\text{Kr/CO}_2`$ (90/10). The decrease at small drift fields is again attributed to recombination and attachment effects which are expected to increase with gas pressure. The simulation (see Fig. 11) indicates that the gain $`G`$ slightly depends on the drift field, whereas the transparency $`\epsilon _1=1`$ is constant. Therefore the measured electron transparency $`\epsilon _1`$ can be assumed to be very close to $`100\%`$.
The measurements show that the transparency $`\epsilon _2`$ does not change noticeably with the varying drift field (see Fig. 15).

This is in line with expectation and simulation. However, the transparency $`\epsilon _2`$ is apparently overestimated in the simulation, which means that in reality more electrons move to the GEM-bottom electrode. Possible explanations of this effect could be:

1. neglection of the avalanche development in the simulation: repulsive forces and UV-photons widen the electron cloud.
2. underestimation of the electron diffusion at high electric fields in Magboltz.

The measured ion feedback $`\delta `$ of the GEM is presented in Fig. 16

for several gas pressures of $`\text{Kr/CO}_2`$ (90/10). It increases nearly linearly with rising drift field.

##### Influence of the transfer field:

The measured increase of $`\epsilon _1G`$ with rising $`E_{\text{trans}}`$ (see Fig. 17)

is in a good agreement with the increase of the gain $`G`$ which was predicted by the simulation (compare to Fig. 12). Thereby the simulated gain had to be renormalised because of the inaccurate knowledge of the corresponding Townsend coefficients. We conclude that $`\epsilon _1`$ is not sizeably influenced by the transfer field.
However, the transparency $`\epsilon _2`$ increases strongly with rising transfer fields (see Fig. 18).

The deviation of the absolute values of $`\epsilon _2`$ between simulation and measurement has already been discussed in section 3.2.2. For transfer fields $`E_{\text{trans}}4000\mathrm{V}/\mathrm{cm}`$ the parallel plate amplification underneath the GEM leads to an apparent rise of $`\epsilon _2`$ which is more pronounced in the measurement due to the longer multiplication path of $`2\mathrm{mm}`$ compared to $`100\mu \mathrm{m}`$ in the simulation.
The measured ion feedback $`\delta `$ (see Fig. 19)

is approximately constant at lower transfer fields. When the parallel plate amplification produces a noticeable amount of gain (at large transfer fields) the ion feedback rises. We conclude that the ion feedback is larger for ions which are produced below the GEM rather than in the GEM holes.

##### Influence of the GEM voltage:

The expected exponential dependence of $`\epsilon _1G`$ on the GEM voltage is shown in Fig. 20

for $`\text{Ar/CO}_2`$ (70/30) at various gas pressures.
With increasing $`\mathrm{\Delta }U_{\text{GEM}}`$ the transparency $`\epsilon _2`$ decreases (see Fig. 21).

For high GEM fields the electron drift channel becomes very narrow. As a consequence the probability that electrons diffuse to one of the dense drift lines that end on the GEM bottom electrode is increased.
The ion feedback as a function of the GEM voltage is shown in Fig. 22.

Due to very small currents at the drift cathode at low gains the error bars are very large. The deviations from a constant behaviour are not significant.

### 3.3 Charge multiplication behaviour

We have investigated the gain behaviour of the GEM for different gas mixtures and pressures. The maximum gas amplification, which can be reached within a discharge limit of less than $`1\text{spark}/30\mathrm{s}`$, decreases drastically with gas pressure (shown as an example for a $`\text{Xe/CO}_2`$ (90/10) gas mixture in Fig. 23).

This effect is studied in more detail in Ref. .

### 3.4 Conclusion

The approach of the introduction of the two electron transparencies $`\epsilon _1`$ and $`\epsilon _2`$ has been sensibly confirmed by our measurements.
The systematic studies of the currents at the electrodes in a wide range of voltages and electric fields show the following results:

* The transparencies $`\epsilon _1`$ and $`\epsilon _2`$ do not depend significantly on the drift field for $`E_{\text{drift}}1\mathrm{kV}/\mathrm{cm}`$. The ion feedback $`\delta `$ rises nearly linearly with increasing drift field. In order to avoid electron losses due to recombination and attachment in the conversion region the drift field should not be chosen too small, especially for higher gas pressures. The gain $`G`$ rises slightly with increasing drift field.
* The transfer field has no influence on the electron transparency $`\epsilon _1`$ in the investigated field range $`E_{\text{trans}}6\mathrm{kV}/\mathrm{cm}`$. The transparency $`\epsilon _2`$ strongly rises with increasing transfer fields. The ion feedback $`\delta `$ does not change noticeably for small transfer fields and increases slightly for higher transfer fields. Also the gain $`G`$ rises with increasing transfer field.
* Very small GEM voltages lead to a decrease of $`\epsilon _1`$. The transparency $`\epsilon _2`$ decreases slightly for large potential differences, whereas the ion feedback $`\delta `$ is nearly constant.

## 4 The combination of the optimised MicroCAT with the GEM

The combination of the optimised MCAT215 and the GEM has been investigated by current measurements to determine the optimum voltage settings with respect to maximum effective gain and minimum ion feedback. The maximum gas gain in different gas environments has beed studied. No simulations have been carried out. However, the results of the individual simulations from Sections 2 and 3 can be combined.

### 4.1 Characteristics

Fig. 2 shows the schematic setup of the combination of MicroCAT and GEM. We call the electric field between the drift cathode and the GEM by $`E_{\text{drift}}`$, the field between the GEM and the MCAT by $`E_{\text{trans}}`$ and between the MCAT and the anode by $`E_{\text{MCAT}}U_{\text{MCAT}}/d`$, where $`U_{\text{MCAT}}`$ denotes the voltage applied to the MCAT and $`d=130\mu \mathrm{m}`$ the distance between MCAT and anode. The ratio of the fields above and below the MicroCAT structure is denoted by $`\eta =E_{\text{trans}}/E_{\text{MCAT}}`$. The electron transparency, ion feedback and gain of the MicroCAT are denoted by $`\epsilon _{\text{MCAT}}`$, $`\delta _{\text{MCAT}}`$ and $`G_{\text{MCAT}}`$, respectively. All GEM transparencies are denoted as in the previous section, the GEM gain is denoted by $`G_{\text{GEM}}`$. The total effective gain is defined as follows:

$`G_{\text{eff}}=\epsilon _1\epsilon _2\epsilon _{\text{MCAT}}G_{\text{GEM}}G_{\text{MCAT}}`$ (15)
### 4.2 Charge transfer behaviour

Fig. 24

shows the relative signal pulse heights as a function of the transfer field for a drift field of $`E_{\text{drift}}=500\mathrm{V}/\mathrm{cm}`$, a GEM voltage of $`\mathrm{\Delta }U_{\text{GEM}}=400\mathrm{V}`$, an MCAT voltage of $`U_{\text{MCAT}}=510\mathrm{V}`$ at a gas pressure of $`1\mathrm{bar}`$ $`\text{Ar/CO}_2`$ (90/10). Up to transfer fields of $`E_{\text{trans}}3000\mathrm{V}/\mathrm{cm}`$ the signal pulse height rises. The subsequent plateau reaches up to $`E_{\text{trans}}4000\mathrm{V}/\mathrm{cm}`$, before the signals get smaller again. At very high transfer fields of $`E_{\text{trans}}5000\mathrm{V}/\mathrm{cm}`$ parallel plate amplification between GEM and MicroCAT starts, which again leads to an increase of the signals’ pulse heights.
The shape of this curve is affected by two opposite effects: on the one hand the transparency $`\epsilon _2`$ of the GEM rises for increasing transfer fields (compare to Fig. 18), and on the other hand the electron transparency $`\epsilon _{\text{MCAT}}`$ of the MicroCAT drops for larger values of $`\eta `$ (compare to Fig. 3). With the knowledge of $`\epsilon _2(E_{\text{trans}})`$, determined in section 3, the electron transparency of the MCAT can be calculated up to values of $`\eta 0.2`$. The result is shown in Fig. 25.

It agrees perfectly with the transparency measured directly with the MicroCAT alone (see Fig. 4). Measurements at different GEM voltages show the same results. However, a large deviation from the simulation is obvious for $`\eta 0.04`$. The measured transparency $`\epsilon _{\text{MCAT}}`$ is significantly smaller than what the simulation predicts. We have no explanation for this effect.
By means of current relations and the reasonable assumptions, that $`\epsilon _1=1`$, $`G_{\text{GEM}}1`$ and $`G_{\text{MCAT}}1`$ the ion feedback $`\delta _{\text{MCAT}}`$ of the MicroCAT can be determined:

$`\delta _{\text{MCAT}}1{\displaystyle \frac{I_{\text{MCAT}}}{G_{\text{eff}}I_0}}(1\epsilon _{\text{MCAT}})\epsilon _2{\displaystyle \frac{G_{\text{GEM}}}{G_{\text{eff}}}}`$
The result (see Fig. 26)

shows a good agreement to the direct measurement (compare to Fig. 5). Despite the coarse model for the ion feedback simulation the simulation and the measurement match very well for larger ratios $`\eta `$. Additional measurements have shown that the field in the conversion region $`E_{\text{drift}}1\mathrm{kV}/\mathrm{cm}`$ above the GEM has no influence on the ion feedback $`\delta _{\text{MCAT}}`$.
Fig. 27

shows, that the total ion feedback $`\delta =I_{\text{drift}}/I_{\text{anode}}`$ is getting more favourable for higher transfer fields. The GEM voltage has no strong effect on the total ion feedback $`\delta `$ (see Fig. 28).

The increase of the total ion feedback $`\delta `$ with decreasing MCAT voltage (see Fig. 29)

can be explained by the rising contribution of the ion feedback $`\delta _{\text{MCAT}}`$, which gets larger for higher ratios $`\eta =E_{\text{trans}}/E_{\text{MCAT}}`$ (compare to Fig. 26).

### 4.3 Charge multiplication behaviour

The effective gain $`G_{\text{eff}}`$ (see Eq. 15) of the GEM/MicroCAT-combination can be calculated from the measured currents $`I_0`$ (see Eq. 4) and $`I_{\text{anode}}`$ as follows:

$`G_{\text{eff}}`$ $`={\displaystyle \frac{I_{\text{anode}}}{I_0}}`$
The effective gain as a function of the transfer field rises to maximum at $`E_{\text{trans}}3.6\mathrm{kV}/\mathrm{cm}`$ in $`1\mathrm{bar}`$ $`\text{Ar/CO}_2`$ (90/10) (see Fig. 30).

In order to study the maximum gas gain a systematic investigation of the effective gain $`G_{\text{eff}}`$ as a function of the gas pressure has been carried out for different noble gas/quench gas mixtures. The GEM voltages are chosen such, that this fragile pre-amplification device always works in a safe range, whereas the MCAT produces the main amplification. This method has the advantage that all discharges appear below the MicroCAT structure, which is not easily damaged by sparks. All sparks appear at a defined avalanche size depending on the gas mixture and pressure used, but independent on the voltage settings on GEM or on MCAT.
The measurements of the maximum gas gain are carried out for gas pressures up to $`2.5\mathrm{bar}`$. Fig. 31

shows the measured maximum gain for several pressures of $`\text{Kr/CO}_2`$ (90/10) and $`\text{Xe/CO}_2`$ (90/10). In a first approximation the drop of the gain for higher pressures is approximately exponential. The results of the exponentially fitted data are shown in Fig. 32.

The largest gas gain of about $`210^5`$ can be achieved with the gas mixture of $`\text{Ar/CO}_2`$ (90/10). At atmospheric pressure the gain decreases with the atomic number of the nobel gas. We estimate that for gas pressures up to $`4\mathrm{bar}`$ gains of at least $`G_{\text{eff,max}}>210^3`$ can be reached, even for Xe-mixtures.

### 4.4 Conclusion

The investigation of the optimum voltage settings for a GEM/MicroCAT-combination leads to the following results:

* To avoid recombination and attachment effects the drift field above the GEM should be chosen larger than $`500\mathrm{V}/\mathrm{cm}`$. Higher gas pressure requires larger drift fields (compare to Section 3 and Fig. 14).
* A transfer field in the range of $`30004000\mathrm{V}/\mathrm{cm}`$ ensures a maximum effective gain and a small total ion feedback.
* Since the combined gain of the GEM and the MicroCAT is limited and because the GEM is easily destroyed by discharges the MicroCAT should be operated at much higher gain than the GEM.

The maximum gas gain decreases with pressure and atomic number of the noble gas. A stable operation with gains in the order of $`10^4`$ can be obtained even for Xenon gas mixtures up to $`2.5\mathrm{bar}`$.

## 5 Conclusion

The new optimised MicroCAT structure is superior to all other MicroCAT devices with respect to electron transparency. The ion feedback of the new mesh is smaller than for the MCAT155 and nearly as good as for the old MCAT215 structure. Gas gains of larger than $`210^4`$ can be achieved in Argon gas mixtures at standard pressure.
In our special detector setup a GEM has been investigated with respect to its charge transfer and gas gain behaviour with different voltage settings and different gas environments. The charge transfer simulations are well confirmed by the measurements. A sub-division of the overall electron transparency into the two transparencies $`\epsilon _1`$ and $`\epsilon _2`$ is reasonable. The achieved gains of the GEM are comparable to published results.
The combination of both gas gain devices leads to a very high gas gain at atmospheric pressure and a reliable detector operation with gains in the order of $`10^4`$ in Xenon gas mixtures at higher pressures of about $`2.5\mathrm{bar}`$. The GEM can be operated in a very safe gas gain mode, whereas the the MicroCAT produces the largest amount of gain; due to the robustness of the nickel mesh and its insensitivity against sparking no destruction of this device needs to be feared. The fraction of back drifting ions is in the order of a few percent when MicroCAT and GEM are combined. Therefore, spatial reconstruction distortions due to space charge effects in the conversion region are expected to be small.

We are indebted to G. Claassen and T. van de Mortel from Stork Screens. Only due to their effort the prototype production of the optimised MicroCAT mesh was possible. We are grateful to G. Zech for valuable comments that have contributed to this publication.


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# Testing of two-dimensional local approximations in the current-spin and spin-density-functional theories.

## I Introduction

The success of the spin-density-functional theory (SDFT)  within the local-spin-density approximation (LSDA) to predict accurate results for the electronic structure of two-dimensional quantum dot systems depends on the exchange-correlation functionals used. Until recently, functionals based on the diffusion quantum Monte Carlo (DMC) calculations by Tanatar and Ceperley  have been widely employed. The simulations were performed for the spin-compensated and spin-polarized two-dimensional electron gas (2DEG). Recently, Attaccalite et al.  made fixed-node DMC calculations with improved accuracy for the 2DEG including several partial spin-polarizations. They provided interpolation formulas which fulfil several exact results at the low and high electron density limits.

In the current-spin-density-functional theory (CSDFT), used to describe electron systems in magnetic fields, the exchange-correlation energy depends also on the paramagnetic current density . In the local approximation the current-dependence is converted to the dependence on the vorticity or on the Landau-level filling factor. The low filling factor (strong magnetic field) limit for the totally spin-polarized electron gas, is well known from the works by Levesque, Weis and MacDonald , Fano and Ortolani , and Price and Das Sarma . The problem is how to interpolate the exchange-correlation energy between this limit and the high filling factor (zero-magnetic field) limit for a given spin-polarization. Several interpolation schemes have been suggested .

The purpose of the present work is to study the reliabilities of the two zero-field exchange-correlation functionals and various exchange-correlation interpolation schemes with respect to the filling factor in the CSDFT calculations. We use a parabolically-confined quantum dot as the test system and compare our SDFT and CSDFT total energies with those obtained in variational quantum Monte Carlo (VMC) calculations . In the zero-field case the parabolic confinement is lowered towards the limit of Wigner-crystallization and the difference between the total energies of the spin-polarized and spin-compensated solutions are monitored. For a finite confinement we calculate the ground state energy as a function of the external magnetic field. Besides the CSDFT schemes, calculations are performed also with the SDFT, i.e ignoring the current-dependence of the exchange-correlation energy. Thus, our calculations enlighten how important improvement the CSDFT is in comparison with the SDFT. For the quantitative comparisons we need numerically accurate results. We perform the SDFT and CSDFT calculations on two-dimensional point grids imposing no symmetry restrictions . The convergence with respect to the grid size and other numerical approximations is carefully tested. The VMC results are converged beyond the statistical noise.

The outline of the present paper is as follows. In Sec. II we shortly describe the exchange-correlation functionals in zero magnetic field and give our results for a six-electron quantum dot as a function of the confinement. In Sec. III we discuss the interpolation as a function of the Landau level filling factor and show our results for the magnetic field dependence on the ground-state total energy. Sec. IV contains the conclusions. Effective atomic units are used in the formulas throughout the paper and for presenting the results they are converted by using the material parameters of GaAs, i.e. the dielectric constant $`ϵ=12.4`$, the effective mass $`m^{}=0.067`$ and the gyromagnetic constant $`g^{}=0.44`$. We choose the coordinate system so that $`x`$ and $`y`$ are in the plane of the dot and the $`z`$-axis is perpendicular to the plane.

## II zero-field and the low-density limit

Attaccalite et al. (AMGB)  calculated the ground state of the 2DEG with the fixed-node DMC. Compared to the work by Tanatar and Ceperley (TC) there are a number of improvements in the numerical calculations. Backflow correlations in many-body wave functions are included, and infinite size extrapolations are performed in the Monte Carlo data. An important new feature of the results by Attaccalite et al. is the appearence of a spin-polarized ground state before the Wigner crystallization.

On the basis of their DMC calculations, AMGB  proposed a new analytic representation of the correlation energy. It takes into account several exact results in the low and high density limits. They give the exchange-correlation energy of the homogeneous electron gas as

$$e_{\mathrm{xc}}(r_s,\zeta )=e_x(r_s,\zeta )+(e^{\beta r_s}1)e_\mathrm{x}^{(6)}(r_s,\zeta )+\alpha _0(r_s)+\alpha _1(r_s)\zeta ^2+\alpha _2(r_s)\zeta ^4.$$
(1)
Here $`r_s=1/\sqrt{\pi n}`$ is the density parameter, calculated from the two-dimensional electron density $`n`$, and $`\zeta =(n_{}n_{})/n`$ is the spin polarization determined by the spin-up and spin-down electron densities $`n_{}`$ and $`n_{}`$, respectively. $`e_x(r_s,\zeta )`$ is the exchange energy, which can be written as

$$e_\mathrm{x}(r_s,\zeta )=2\sqrt{2}[(1+\zeta )^{3/2}+(1\zeta )^{3/2}]/3\pi r_s.$$
(2)
In Eq. (1), $`e_\mathrm{x}^{(6)}`$ contains the terms of the Taylor expansion of $`e_\mathrm{x}`$ with respect to $`\zeta `$ at $`\zeta =0`$ which are beyond the fourth order in $`\zeta `$, $`\alpha `$’s are density dependent functions of the generalized Perdew-Wang form, and $`\beta =1.3386`$.

The above form (1) is based on DMC calculations for partial polarizations ($`0<\zeta <1`$). TC  made DMC calculations only for spin-compensated ($`\zeta =0`$) and spin-polarized ($`\zeta =1`$) systems. To calculate the correlation potential for finite polarizations the TC data is often used with the exchange-like interpolation of Eq. (2). This leads to deviations from the exact results at high electron densities and too small spin-susceptibilities at low densities .

Our test system is a six-electron quantum dot confined by a parabolic external potential

$$V_{\mathrm{ext}}=\frac{1}{2}m^{}\omega _0^2r^2,$$
(3)
where $`\mathrm{}\omega _0`$ is the confinement strength. First we use a zero magnetic field and compare the results obtained with the two LSDA functionals to the VMC results. We study the weak-confinement limit at which the electron density in the dot is low and therefore the contribution of the exchange-correlation energy to the total energy is relatively large. Thus, the high-correlation effects in this particular system, i.e. the Wigner crystallization, spin density wave (SDW) formation, and spin-polarization, are assumed to be sensitive to the LSDA functional used.

Fig. 1 shows the energy difference between the $`S_z=3`$ and $`S_z=0`$ spin states as a function of the confinement strength. The agreement with the VMC results is remarkably better for the AMGB functional than for the TC parametrization. In the AMGB results the spin-polarization is favoured at confinement strengths below $`\mathrm{}\omega _0=0.23`$ meV. This is roughly in the middle between the TC and VMC results of 0.18 and 0.28 meV, respectively. As the confinement is made stronger, the difference between the parametrizations grows further enhancing the advantage of the new LSDA so that it smoothly follows the VMC curve. The origin of the difference is in the total energy of the polarized ($`S_z=3`$) state. It is lowered when the AMGB functional is used instead of the TC one. This observation is in accord with the result of Gori-Giorgi et al.  that the improvement due to the new functional is directly proportional to the polarization and the electron density of the system. In the present case, however, there is a significant difference between these two approximations down to $`\mathrm{}\omega _00.15`$ meV. This corresponds to quite a small electron density, i.e. $`r_s=(N^{1/4}\mathrm{}\omega _0)^{2/3}14`$ (Ref. ). In our calculations, this is actually the smallest confinement strength for which we have strictly converged SDFT results.

The transition point to the $`S_z=0`$ SDW state also seems to depend strongly on the applied type of LSDA. By using the TC functional we find the breaking of the spin symmetry at $`\mathrm{}\omega _00.45`$ meV, whereas with the new LSDA the transition occurs already at $`\mathrm{}\omega _00.8`$ meV, which corresponds to $`r_s=4.5`$. This should be compared with the estimation by Koskinen et al. that in the case of closed shells, a SDW is found for $`r_s5`$ (Ref. ). Fig. 1 shows also the results obtained by forcing the spin densities to be equal, i.e. preventing the SDW formation. It can be seen that the values of the SDW solutions are in a clearly better agreement with the VMC results than those of the symmetry-restricted solution. The relative amplitude of the SDW grows rapidly at low confinements below the transition point, and the electron density shows localization around six maxima, corresponding to the Wigner crystallization. The behavior of the electron density is presented in more detail in Ref. .

## III External magnetic field

Next we add an external magnetic field perpendicular to the dot (i.e. parallel to the $`z`$-axis) and fix the confinement strength to $`5\mathrm{meV}`$. SDFT calculations are done with a minimal substitution of the external vector potential in the Schrödinger equation, and by using the zero-field exchange-correlation functionals for the 2DEG. In the CSDFT  the exchange-correlation functionals depend on the electron currents in the system, and they are functionals of the spin densities and the vorticity,

$$\gamma (𝐫)=\times \frac{𝐣_p(𝐫)}{n(𝐫)}|_z.$$
(4)
Above, $`n`$ is the electron density and $`𝐣_p`$ is the paramagnetic current density. Equally, we can use the Landau level filling factor given by

$$\nu =2\pi n/\gamma .$$
(5)
The data for the 2DEG in magnetic field is scarce. Fano and Ortolani  used the Monte Carlo data by Morf et al.  and gave the $`\nu `$ dependence of the 2DEG exchange-correlation energy for low $`\nu `$ values from 0 to about 0.8, corresponding to high magnetic fields. At the limit of the infinite magnetic field ($`\nu 0`$), the resulting curve agrees well with the results by Levesque, Weis, and MacDonald . Price and Das Sarma obtained for the polarized 2DEG the density dependence of the exchange-correlation energy at the $`\nu `$ values of 1/7, 1/5, 1/3, 1 and 2. In the low $`\nu `$ region the fractional quantum Hall effect causes cusps in the exchange-correlation energy. Heinonen et al.  took them into account in their modeling, but we have ignored them because in our test case of the six-electron quantum dot, the $`\nu `$ values were above 0.9 in the magnetic fields up to 10 T.

In the present calculations we have used expressions given by Koskinen et al. and Ferconi and Vignale  for the magnetic-field dependence of the exchange-correlation (See also Ref. ). Koskinen et al. fitted their functionals in the high vorticity limit and used the following formula for the interpolation to the zero-field limit,

$$e_{\mathrm{xc}}^\mathrm{K}(n,\zeta ,\nu )=0.782\sqrt{2\pi n}e^{f(\nu )}+e_{\mathrm{xc}}^{B=0}(n,\zeta )(1e^{f(\nu )}),$$
(6)
where $`f(\nu )=1.5\nu +7\nu ^4`$. Koskinen et al. used the TC functional as the zero-field limit $`e_{\mathrm{xc}}^{\mathrm{B}=0}`$. We replace it by the AMGB functional (Eq. (1)). Ferconi and Vignale applied a Padé approximant, fitting the low $`\nu `$ limit of Levesque et al.  to the zero magnetic field functionals, i.e.,

$$e_{\mathrm{xc}}^{\mathrm{PADE}}(n,\zeta ,\nu )=(e_{\mathrm{xc}}^{\mathrm{LWM}}(n,\nu )+\nu ^4e_{\mathrm{xc}}^{B=0}(n,\zeta ))/(1+\nu ^4),$$
(7)
where $`e_{\mathrm{xc}}^{\mathrm{LWM}}`$ is the interpolation formula for the infinite magnetic field limit ,

$$e_{\mathrm{xc}}^{\mathrm{LWM}}=0.782133\sqrt{2\pi n}(10.211\nu ^{0.74}+0.012\nu ^{1.7}).$$
(8)
As before, we insert the AMGB functional for $`e_{\mathrm{xc}}^{\mathrm{B}=0}`$. The above formulae interpolate between the fully polarized electron gas values at high magnetic fields and the zero-field limit, which may have arbitrary polarization. Data for the intermediate polarizations at high magnetic fields would be desirable to test the interpolation further.

Fig. 2(a) shows the quantum Monte Carlo data by Price and Das Sarma  and Fano and Ortolani for the exchange-correlation energy of the polarized 2DEG at $`n=0.138`$ a.u. The horizontal line indicates the zero-field limit of AMGB. Fig. 2(a) shows also values from exchange-correlation energy by Koskinen et al. (Eq. (6)). At low $`\nu `$ values all the data agree well but when $`\nu `$ increases the results by Price and Das Sarma ($`\nu =1`$ and $`\nu =2`$) approach much more slowly the zero-field limit than the data by Fano and Ortolani. Therefore we propose a new functional which is an interpolation to the data by Price and Das Sarma. The resulting functional is

$$e_{\mathrm{xc}}^{\mathrm{new}}(n,\zeta ,\nu )=(e_{\mathrm{xc}}^{\mathrm{LWM}}(n,\nu )+\nu ^4e_{\mathrm{xc}}^{B=0}(n,\zeta ))/(1+0.0061\nu 0.0314\nu ^20.0201\nu ^3+\nu ^4),$$
(9)
and it is shown in Fig. 2(b). In the same figure we have also plotted $`e_{\mathrm{xc}}^{\mathrm{PADE}}`$ of Ferconi and Vignale. One should note that at $`\nu <1`$ it approaches the zero-field limit much more slowly than the data by Fano and Ortolani in Fig. 2(a). The $`e_{\mathrm{xc}}^{\mathrm{PADE}}`$ shows a maximum above the zero-field values, for which there is, however, no physical reason.

The exchange-correlation potential $`V_{\mathrm{xc}}`$ is obtained in the local approximation by calculating the functional derivative

$$V_{\mathrm{xc},\sigma }(n_{},n_{},\nu )=(ne_{\mathrm{xc}})/n_\sigma .$$
(10)
In the CSDFT, the vector potential depends on the derivative with respect to the vorticity. The $`x`$ and $`y`$ components of the exchange-correlation vector potential $`𝐀_{\mathrm{xc}}`$ are

$$A_{\mathrm{xc},x}=1/n\frac{}{y}\frac{(ne_{\mathrm{xc}})}{\gamma },$$
(11)
$$A_{\mathrm{xc},y}=1/n\frac{}{x}\frac{(ne_{\mathrm{xc}})}{\gamma }.$$
(12)
It should be noted that the contribution of the exchange-correlation energy to the total energy arises via the value of $`e_{\mathrm{xc}}`$ at the given density and vorticity and via its derivatives with respect to both density and vorticity. Therefore the total energies are sensitive to even slight variations in the exchange-correlation functionals.

The vorticity is a functional of the ratio between the paramagnetic current density and the electron density (Eq. (4)). Its values increase rapidly towards low density areas causing numerical instabilities. To circumvent them we have used the convoluted form of Koskinen et al.  in the calculation of the partial derivatives $`e_{\mathrm{xc}}/\gamma `$ in Eqs. (11) and (12),

$$\frac{e_{\mathrm{xc}}}{\gamma }\frac{(\gamma ^{}\gamma )}{\sqrt{2\pi }\mathrm{\Delta }^3}e^{\frac{(\gamma ^{}\gamma )^2}{2\mathrm{\Delta }^2}}e_{\mathrm{xc}}(n,\zeta ,\gamma ^{}).$$
(13)
Above, the width $`\mathrm{\Delta }`$ of the Gaussian function should be carefully adjusted to the vorticity of the system at the given magnetic field strength. Too small values for $`\mathrm{\Delta }`$ may result in convergence problems. On the other hand using too large a value for $`\mathrm{\Delta }`$ may cause inaccuracy in the results. In our calculations $`\mathrm{\Delta }`$ ranges from 0.025 to 0.05.

Fig. 3 shows the total ground state energy of a six-electron dot as a function of the magnetic field up to 10 T. Results obtained with the SDFT and CSDFT formalisms and different functionals are compared with the VMC data. Assuming again that the VMC results follow most faithfully the exact ones, the CSDFT formalism is a clear improvement over the SDFT formalism: The CSDFT results obtained with the AMGB functional using the Padé approximant for the filling factor interpolation, are closer to the VMC values than the SDFT values already at magnetic fields slightly above 2 T. In this region $`S_z=0`$. The improvement of the CSDFT formalism is also clear above 5 T, where $`S_z=3`$ and the maximum density droplet (MDD) has been formed. The use of the AMGB functional instead of the TC functional improves the SDFT results in the regions of large spin polarization, i.e., around $`B`$ = 4.5T where $`S_z=2`$, and in the MDD region. This conclusion matches again well with the analysis by Gori-Giorgi et al. .

In the CSDFT, the ground state energy depends clearly on the chosen exchange-correlation functional. As shown in Fig. 3 the interpolation suggested by Koskinen et al. (Eq. 6) does not cause a big difference between the CSDFT and SDFT results. This is because $`e_{\mathrm{xc}}^\mathrm{K}`$ saturates quickly to the zero-field values at about $`\nu =1`$ due to the exponential factors. The clear difference obtained by using the Padé approximant (Eq. (8)) with an increasing magnetic field results in a much better agreement with the VMC data. Second, the results obtained with the AMGB functional coincide well in the MDD region with the VMC ones, whereas those obtained with the TC functional (not shown in Fig. 3) are higher in energy resembling the situation in the SDFT calculations. Third, the new functional (Eq. (9)) based on the data by Price and Das Sarma seems to overcorrect the SDFT results. We conclude that despite the good fit to the Monte Carlo data for polarized 2DEG, the derivatives of $`e_{\mathrm{xc}}`$ seem to be poorly approximated by Eq.(9) as well as the spin compensated $`\zeta =0`$ values for $`e_{\mathrm{xc}}`$.

In the MDD region of the VMC results the $`S_z=2`$ state constitutes the ground state in the CSDFT calculations for the exchange-correlations energies given in Eqs. (7) and (9). The corresponding energies are given in Fig. 3 as x-marks and dots, respectively. However, we believe that the $`S_z=2`$ groundstate is an artifact due to the interpolation of the exchange-correlation energy between the high-field totally-polarized and the zero-field partially-polarized electron gas values. Due to lack of simulation data the polarization dependence enters the exchange-correlation functionals only through the zero-field limits in Eqs. (6), (7), and (9). The high-field $`S_z=2`$ CSDFT ground states have the same value for the total angular momentum, $`L_z=15`$, as for the $`S_z=3`$ MDD-state, but the electron at the innermost orbital has a flipped spin. Therefore, Hund’s rule should favor the totally polarized $`S_z=3`$ state. Further, we see that also around $`B`$ = 4.5T, where both the CSDFT and VMC give the $`S_z=2`$ state, the CSDFT clearly underestimates the total energy.

## IV conclusions

We have studied the electronic structure of a parabolically-confined six-electron quantum dot using the spin-density-functional and the current-spin-density-functional theories. In particular the effects of weak confinement and strong external magnetic field were considered. Our main aim was to investigate, how reliably the different local approximations for the electron exchange and correlation follow variational quantum Monte Carlo results, which we consider as benchmarks. We have especially investigated the various interpolation schemes between the spin-compensated and totally polarized electron gas and the vorticity dependence of the exchange-correlation functionals.

We find that the new LSDA functional by Attaccalite et al. gives in the zero magnetic field much better results for the total energy than the old form by Tanatar and Ceperley. According to our results, the same is also true in an external magnetic field for a six-electron quantum dot with a typical confinement of $`\mathrm{}\omega _0`$ = 5 meV. For this system the effect of currents on the exchange-correlation energy becomes important in magnetic fields larger than 2 - 3 T. In our calculations for these high magnetic fields the local Landau level filling factor $`\nu `$ is of the order of 0.9. The simulation data for the homogeneous electron gas in this regime is scarce, which hampers establishing of interpolation forms between the low and high magnetic field limits (large and small Landau level filling factors). The Padé interpolation by Ferconi and Vignale gives a very good agreement with the quantum Monte Carlo results in the case of spin-compensated and spin-polarized states of our system. The exponential interpolation form by Koskinen et al. underestimates clearly the effect of the magnetic field. Our results for the partially spin-polarised states in magnetic field are remarkably worse than those for the spin-compensated and spin-polarized states. Thus, our tests with the CSDFT call for further simulations for the homogeneous electron gas in order to determine reliable interpolation forms for the vorticity and polarization dependence of the exchange-correlation functionals.

###### Acknowledgements.

This work has been supported by Academy of Finland through the Centre of Excellence Program (2000-2005).


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# Nonrealistic Behavior of Mean Field Spin Glasses

## Abstract

We study chaotic size dependence of the low temperature correlations in the SK spin glass. We prove that as temperature scales to zero with volume, for any typical coupling realization, the correlations cycle through every spin configuration in every fixed observation window. This cannot happen in short-ranged models as there it would mean that every spin configuration is an infinite-volume ground state. Its occurrence in the SK model means that the commonly used ‘modified clustering’ notion of states sheds little light on the RSB solution of SK, and conversely, the RSB solution sheds little light on the thermodynamic structure of EA models.

Introduction. The Sherrington-Kirkpatrick (SK) spin glass  is believed to obey the Parisi replica symmetry breaking (RSB) solution , traditionally interpreted in terms of infinitely many ‘pure states’ and their overlaps . Because pure states — and their zero-temperature counterparts, ground states — are infinite-volume objects, there has been ambiguity in the interpretation of these results and in their relevance for realistic models such as Edwards-Anderson (EA) . In  and succeeding papers, we showed that contradictions arise when results for the SK spin glass are applied to EA. In this paper, we give a striking example of the disconnect between short- and infinite-ranged models which shows the dangers in transporting notions in either direction.

We will consider the SK Ising spin glass for a system of $`N`$ spins, in zero external field. Its Hamiltonian is:

$$_{𝒥,𝒩}=\frac{1}{\sqrt{N}}\underset{1i<jN}{}J_{ij}\sigma _i\sigma _j$$
(1)
where $`\sigma _k=\pm 1`$ and the couplings $`J_{ij}`$ are independent, identically distributed random variables chosen from a Gaussian distribution with zero mean and variance one. The $`N^{1/2}`$ rescaling in (1) ensures a sensible thermodynamic limit for free energy per spin and related quantities. For a fixed coupling realization, denoted by $`𝒥`$, Eq. (1) leads to the finite-$`N`$ Gibbs distribution, at inverse temperature $`\beta `$, on spin configurations $`\sigma `$:

$$\rho _N(\sigma )=Z_N^1\mathrm{exp}\left[\frac{\beta }{\sqrt{N}}\underset{1i<jN}{}J_{ij}\sigma _i\sigma _j\right].$$
(2)
Here $`Z_N`$ is the usual $`N`$-spin partition function, and the dependence of $`\rho `$ and $`Z`$ on $`\beta `$ and $`𝒥`$ has been suppressed.

Previous rigorous results support certain aspects of the SK high-temperature solution and the Parisi low-temperature one. Early results  mostly (though not exclusively) concerned the high-temperature phase. Pastur and Shcherbina  proved non-self-averaging of overlaps (which already implies more than a single pair of states), though for a slightly modified Hamiltonian. They also proved self-averaging of the free energy density (see also ). At around the same time the authors proved that non-self-averaging implied chaotic size dependence of the overlap function . More recent work  has focused on proving existence of the thermodynamic limit of the free energy density for almost every coupling realization. For more results, see .

Detection of Multiple States. In short-ranged statistical mechanical models, including the EA spin glass, pure states (and their zero-temperature counterparts, ground states) are well-defined objects. Both finite- and infinite-volume ‘states’ are specified by all $`1,2,\mathrm{}`$-spin correlation functions at fixed temperature. A thermodynamic state is an infinite-volume state satisfying the DLR equations , or, equivalently, is one which is a limit of finite-volume Gibbs states . Pure states are then defined either in terms of clustering properties or, equivalently, by a “non-mixture” requirement.

Although pure states have been widely used in interpreting the meaning of the RSB solution of the SK model, there is a difficulty: pure states are defined for a fixed realization of all of the couplings, but in the SK model the physical couplings $`J_{ij}/\sqrt{N}`$ scale to zero as $`N\mathrm{}`$. To address this problem, pure states have been defined in the SK model using an analogy to the ‘clustering’ property of pure states in short-ranged models (although the non-mixture definition has also been used ). A putative pure state $`\alpha `$ in the SK model has been defined as one satisfying the modified clustering property :

$$\sigma _i\sigma _j^\alpha \sigma _i^\alpha \sigma _j^\alpha 0\mathrm{as}N\mathrm{},$$
(3)
for any fixed pair $`i,j`$.

It is useful to note that some of these difficulties are absent in the Curie-Weiss model of the uniform ferromagnet, even though physical couplings scale to zero there also. But in the ferromagnet, the couplings “reinforce” each other, being nonrandom, so it still makes sense to talk about positive and negative magnetization states in the $`N\mathrm{}`$ limit. This difference between homogeneous and disordered systems has important consequences.

We will consider the effects of adding a spin to an $`N`$-spin system, which simultaneously requires the introduction of $`N`$ new couplings (the ‘cavity method’ ). Rather than attempting to construct individual pure states directly, we propose a procedure for detecting the presence of multiple pure states. Consider the Curie-Weiss ferromagnet, where addition of a single spin will not substantially alter a given correlation function. In an operational sense, one can in principle keep a record, at fixed $`\beta `$, of the values of a finite set of even correlation functions as $`N`$ grows. If these values approach a nonzero limit, as in the mean-field ferromagnet, one can with some justification describe the low-temperature phase as consisting of a single pair of ‘pure states’, with each finite-spin Gibbs state $`\rho _N`$ being an equal mixture of the two. If, however, the correlation functions persist in changing their values as $`N`$ grows, then one can infer that there must exist multiple pairs of pure states. That is, the existence of multiple states manifests itself through the presence of what we have called chaotic size dependence (CSD) .

This perspective makes clear that many states should exist in the SK model. As $`N\mathrm{}`$, any specified correlation function cannot depend on any finite set of couplings, whose magnitudes all scale to zero. Given that the new couplings accompanying each additional spin are chosen independently of the previous set, it naturally follows that below $`T_c`$ any specified correlation function should not settle down to a limit.

Chaotic Size Dependence. We can further refine this approach to quantify the number of states for fixed $`𝒥`$. We first make precise the notion of CSD.

Definition. For fixed $`𝒥`$ and a sequence of $`N`$’s chosen independently of $`𝒥`$, chaotic size dependence is present if there is no single limit for some fixed correlation function (computed in the usual way using (2)) as $`N\mathrm{}`$.

Spin-flip symmetry ensures that all odd-spin correlation functions vanish. We will therefore focus on even-spin correlation functions. Our first theorem proves chaotic size dependence in the SK model below some nonzero temperature (which presumably corresponds to the transition temperature, and so we call it $`T_c`$). Before stating the theorem, we first prove the intuitive result that, if any two-point correlation function $`\sigma _i\sigma _j`$, at some fixed $`\beta <\mathrm{}`$, has a limiting value as $`N\mathrm{}`$, its value cannot depend on any finite set of couplings.

To see this, we note that, for any fixed $`𝒥`$,

$$\sigma _i\sigma _j_N=\frac{\sigma _i\sigma _j_{N,0}+\sigma _i\sigma _j\sigma _k\sigma _l_{N,0}\mathrm{tanh}(\beta J_{kl}/\sqrt{N})}{1+\sigma _k\sigma _l_{N,0}\mathrm{tanh}(\beta J_{kl}/\sqrt{N})}.$$
(4)
where $`_{N,0}`$ denotes a thermal average taken with the coupling $`J_{kl}`$ set to zero. (When $`(ij)=(kl)`$ this formula reduces to Eq. (4.3) in .) In the limit where $`\beta J_{kl}/\sqrt{N}0`$, this becomes

$$\sigma _i\sigma _j_N\sigma _i\sigma _j_{N,0}=O(\beta J_{kl}/\sqrt{N})$$
(5)
This goes to zero for any finite $`\beta `$ as $`N\mathrm{}`$, proving the result, which can be extended to zero temperature by taking $`\beta \mathrm{}`$ slower than $`\sqrt{N}`$. (This point will be discussed further below.)

Theorem 1. In the Sherrington-Kirkpatrick Ising spin glass, there exists a temperature $`T_c>0`$ below which all two-point spin correlations asymptotically display chaotic size dependence, with probability one in the coupling realizations $`𝒥`$.

Proof. We consider nonzero temperature; the zero-temperature case is handled by letting $`\beta \mathrm{}`$ slower than $`\sqrt{N}`$, as mentioned above. Suppose that, as $`N\mathrm{}`$, a limit exists for some even-spin correlation function, say $`\sigma _1\sigma _2`$, with strictly positive probability in $`𝒥`$; let $`c_{12}(\beta )`$ be this limiting value. Because $`c_{12}(\beta )`$ does not depend on any finite set of couplings, it must be the same for almost every $`𝒥`$ by the Kolmogorov zero-one law (see, for example, ). But by doing a gauge transformation in which $`\sigma _2`$ and all the couplings connected to it are inverted, one arrives at a limit $`c_{12}(\beta )`$ for the corresponding $`𝒥^{}`$. This violates the constancy of the limit with respect to changes in $`𝒥`$, unless $`c_{12}(\beta )=0`$. The absence of chaotic size dependence for any even-spin correlation function therefore requires it to vanish as $`N\mathrm{}`$.

We now show that every two-spin correlation function exhibits chaotic size dependence below some temperature $`T_c`$. By the permutation symmetry of the coupling distribution, if any $`m`$-spin function has a limit with strictly positive probability in $`𝒥`$, then all $`m`$-spin functions have limits for a.e. $`𝒥`$. At nonzero temperature, there thus remain two possibilities: either all two-point correlation functions exhibit CSD, or they all have a zero limit.

But the latter violates a simple bound when $`\beta `$ is sufficiently large. A straightforward integration by parts for each Gaussian coupling variable gives

$$e_N=\frac{\beta }{2}(11/N)\left(1\overline{\sigma _1\sigma _2_N^2}\right),$$
(6)
where $`\overline{[]}`$ indicates an average over all coupling realizations, and $`e_N`$ is the averaged energy per spin in the $`N`$-spin system. Because $`e_N`$ is bounded from below, there must be a temperature $`T_c`$ below which $`\overline{\sigma _1\sigma _2_N^2}`$ is bounded away from zero for any $`N`$ . Then $`\sigma _1\sigma _2_N`$ cannot converge to 0 as $`N\mathrm{}`$ below $`T_c`$ for a.e. $`𝒥`$, proving the theorem. $``$

The proof of Theorem 1 should be extendable to higher even-spin correlation functions, though this isn’t necessary for what follows. We note that if there is a unique state, such as the paramagnetic state above $`T_c`$, then there cannot be chaotic size dependence. The proof of Theorem 1 then requires all two-point correlation functions to converge to zero, consistent with (3).

Ground States in the SK Model. The presence of CSD for all two-point correlations below $`T_c`$ already implies the existence of more than a single pair of spin-reversed states. The natural followup is to ask, how many?

Recall that a ground state is a pure state at zero temperature. Using the definition of ‘pure state’ in the SK model given in , based on the clustering property Eq. (3), we note that any pure state must be regarded as a limit of finite-volume Gibbs states given by Eq. (2); otherwise Eq. (3) makes no sense. Because the remainder of the paper focuses on ground states, we confine our attention to them here. In a fixed volume with specified boundary conditions, such as free, a finite-volume ground state pair is of course simply the spin-reversed pair of spin configurations of lowest energy. So, to be consistent with Eq. (3), a ‘ground state’ in the SK model should be any convergent sequence of finite-volume ground states; i.e., where every finite set of spins has a limiting configuration. We note that this definition is exactly the same as the standard definition of a ground state in short-ranged models .

What happens when chaotic size dependence is present? In that case, there must exist two or more subsequence limits (along different increasing sequences of volumes, all presumably $`𝒥`$-dependent), of finite-volume ground states. The number of ground states is then at least as large as the number of distinct limits (it may be larger because of the flexibility in choice of boundary conditions). This construction, used extensively for short-ranged models like EA, can be applied equally well to the SK model, and allows comparison between the two.

In the proof of Theorem 1, we studied the zero-temperature limit by taking both $`\beta `$ and $`N`$ simultaneously to infinity, with $`\beta `$ diverging more slowly than $`\sqrt{N}`$. While we did this to simplify the proof, it can easily be shown for short-ranged models that this method leads to limiting ground states without having to first take $`\beta \mathrm{}`$ for finite $`N`$, and then take $`N\mathrm{}`$. We note that if the energy gap between the ground state and the low-lying excited states, of the type considered in , remains of order one (that is, does not approach zero) as $`N\mathrm{}`$, as is widely expected , then it can be shown that the two approaches to constructing zero-temperature SK ground states lead to the same outcome. We therefore will not concern ourselves further with this distinction, when using the term ground state.

We now prove that the number of ground states is in fact infinite:

Theorem 2. The SK spin glass has infinitely many distinct subsequence limits for the collection of all spin correlations (as $`\beta \mathrm{}`$, $`\beta /\sqrt{N}0`$) for a.e. $`𝒥`$.

Proof. Eq. (6) shows that as $`\beta ,N\mathrm{}`$ (with $`\beta /\sqrt{N}0`$), $`\overline{\sigma _1\sigma _2_N^2}1`$. We can then choose $`N_1<<N_2<<\mathrm{}`$ (in a $`𝒥`$-independent way) so that every $`\sigma _i\sigma _j_N_{\mathrm{}}^21`$ and hence all limits have $`\sigma _i\sigma _j=\pm 1`$.

The essential idea we will use is that, if there is only a finite number $`k`$ of ground state pairs, then there must be a positive fraction of 2-point correlations $`\sigma _i\sigma _j`$ that are the same in all $`k`$ pairs. By interchanging an average over $`(i,j)`$’s with one over $`𝒥`$’s, it would then follow that for some fixed $`(i_0,j_0)`$, the function $`\sigma _{i_0}\sigma _{j_0}`$ would be the same for all ground states in a positive fraction of $`𝒥`$’s, yielding a contradiction with Theorem 1.

By a gauge transformation, we can always choose a ground state — call it $`\alpha `$ — with all spins $`+1`$. Then the maximal disagreement that ground state $`\theta `$ can have with $`\alpha `$ is in half of the 2-point correlations (cf. Fig. 1). So $`\alpha `$ and $`\theta `$ (and their global flips) agree on (say) the $`\sigma _i\sigma _{i+2}`$ correlations. If a third ground state $`\gamma `$ is introduced so that it maximally disagrees with both $`\alpha `$ and $`\theta `$, all three will still agree on (say) the $`\sigma _i\sigma _{i+4}`$ correlations with $`i`$ odd. Continuing, it is easy to see that if there are $`k`$ ground state pairs, the $`\sigma _i\sigma _{i+2^{k1}},\mathrm{}`$ correlations will all agree for $`i`$ odd. $``$

Ground State Structure of the SK Model. We next ask whether there exists a countable or uncountable infinity of ground states. In the following theorem (which holds for a.e. fixed $`𝒥`$), we prove not only that there is an uncountable infinity, but in fact something much stronger.

Theorem 3. In the Sherrington-Kirkpatrick Ising spin glass, as $`\beta ,N\mathrm{}`$ (with $`\beta /\sqrt{N}0`$), the signs of $`\sigma _i\sigma _j`$ for $`1i,jK`$ cycle through the signs of all $`2^K`$ spin configurations infinitely often for every $`K`$.

Remark. This is equivalent to the statement that every infinite-volume spin configuration is a ground state.

Proof. We again focus on volumes $`N_1<<N_2<<\mathrm{}`$ as in the proof of Theorem 2. For two sizes $`M,N`$ (with $`M<<N`$), let $`𝒥^M`$ denote all the couplings in the $`M`$-spin system and $`𝒥^{N,M}`$ denote all the remaining ones in the $`N`$-spin system. As $`M=M_{\mathrm{}}`$ and $`N=N_{\mathrm{}}`$ $`\mathrm{}`$, it follows from (5) that the limiting ground states are unchanged by setting $`𝒥^M0`$ providing $`C_M\beta /\sqrt{N}0`$ (where $`C_M`$ is a constant times the sum of the coupling magnitudes in $`𝒥^M`$). Furthermore, by a simple gauge transformation argument, when $`𝒥^M`$ is set to zero, the resulting signs of $`\sigma _1\sigma _j`$ are equally likely (as $`𝒥^{N,M}`$ varies) to take on the signs of any of the $`2^K`$ spin configurations in any $`K`$-spin system with $`KM`$.

We next choose a sequence of sizes $`N_1^{}<<N_2^{}<<\mathrm{}`$ from the $`N_{\mathrm{}}`$’s and generate the full $`𝒥`$ sequentially using $`𝒥^{N_1^{}},𝒥^{N_2^{},N_1^{}},\mathrm{}`$ so that $`C_{N_\mathrm{}1^{}}/\sqrt{N_{\mathrm{}}^{}}0`$. This ensures, with probability one, that for any fixed $`K`$, the correlation function values in the $`N_{\mathrm{}}^{}`$-state, as $`\mathrm{}\mathrm{}`$, run through all possible sign configurations infinitely many times. Since this is true for every choice of $`K`$, we conclude that, for a typical fixed $`𝒥`$, the set of all ground states includes every infinite volume spin configuration. $``$

Discussion. In this paper we have proved three separate theorems about the low-temperature phase of the SK model. The first two together show that, given the usual notion of ground states, there must be infinitely many of them. There is also chaotic size dependence of finite-$`N`$ Gibbs states, for all temperatures below $`T_c`$. However, proving infinitely many states is a stronger result than simply showing the existence of chaotic size dependence, since the latter implies only that there exists more than a single spin-reversed pair of states.

The idea underlying the proof makes transparent why the SK model displays many ground states. It follows from two facts: the independence of the couplings and their scaling to zero as $`N\mathrm{}`$. The latter condition, being absent for the EA model, suggests that the presence of many states in the SK model provides little information on what should be expected in finite dimensions.

Our third result is that, as $`N`$ increases, any fixed finite set of correlation functions cycles through all of its possible spin configurations infinitely many times. This striking phenomenon cannot happen in short-ranged spin glasses in any dimension: it would be equivalent to every infinite-volume spin configuration being a ground state for fixed coupling realization. This is a major qualitative distinction between SK and EA models.

It goes further. It demonstrates that the usual, well-defined (for short-ranged models) notions of pure and ground states , should not be carried over to the SK model. Put another way, our result implies that any local notion of state, e.g. using correlation functions as in Eq. (3), leads to absurd conclusions for the SK model.

The standard interpetation  of the RSB solution, in terms of infinitely many pure states and their overlaps, even using definitions modified for the SK model as in Eq. (3), should therefore perhaps be revisited. Our result does not address the idea that there is some more global notion of states relevant to the SK model, and through which the RSB solution can be correctly interpreted. If so, we expect it is unique to the SK (or related) model(s), since the usual notion of pure and ground states already suffices for other (short- or long-ranged) systems.

Acknowledgments. This research was partially supported by NSF Grants DMS-01-02587 (CMN) and DMS-01-02541 (DLS). DLS thanks N. Read for a stimulating correspondence. We also thank A. van Enter for useful comments on early versions of the manuscript.


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# 1 Curves representing the free energy (6) for five values of 𝑡₀: 𝑡₀=-0.001 (see □-line), 𝑡₀=-0.00127 (+), 𝑡₀=-0.00137 (∘), 𝑡₀=-0.001473 (⋄), 𝑡₀=-0.0018 (—).

THERMODYNAMIC PROPERTIES OF THE PHASE TRANSITION TO SUPERCONDUCTING STATE IN THIN FILMS OF TYPE I SUPERCONDUCTORS

D. V. SHOPOVA, T. P. TODOROV, and D. I. UZUNOV

CPCM Laboratory, G. Nadjakov Institute of Solid State Physics,
Bulgarian Academy of Sciences, BG-1784 Sofia, Bulgaria.

Corresponding author: sho@issp.bas.bg

Permanent address: Joint Technical College at the Technical University of Sofia.

Temporal address: Max-Planck-Institut für Physik komplexer Systeme,
Nöthnitzer Str. 38, 01187 Dresden, Germany.

Key words: superconductivity, magnetic fluctuations, latent heat, order parameter, phase transition, equation of state.

PACS: 74.20.-z, 64-30+t, 74.20.De

## Abstract

The effect of magnetic fluctuations on the free energy, the order parameter profile and the latent heat at the equilibrium point of the first order phase transition to superconducting state in thin films of type I superconductors is considered. The possibility for an experimental observation of the fluctuation change of the order of the superconducting phase transition is briefly discussed. Numerical data for the order parameter jump and the latent heat of Al films are presented for needs of experimental studies.

1. Introduction

The investigation of the fluctuation-induced weakly-first order phase transition in type I superconductors in a zero magnetic field known as Halperin-Lubensky-Ma (HLM) effect  has been recently extended to the case of thin superconducting films . It has been shown  that the HLM effect in quasi-two-dimensional (quasi-2D) films is much stronger than in bulk (3D) systems . This result opens an opportunity for an experimental observation of the effect in suitably chosen superconducting films.

In this letter we present new and more precise results for the behaviour of the free energy, the order parameter, and the latent heat at the equilibrium phase transition temperature for thin films of type I superconductors. The numerical values of physical quantities of experimental interest are calculated for Al films. Our results are compared to those given in Refs. . A detailed information about the HLM effect of a fluctuation change of the order of the superconducting phase transition in a zero mean magnetic field due to persisting magnetic fluctuations and the methods of investigation of this phenomenon are published in Refs. . We shall follow the notations from Ref.  for the parameters of the Ginzburg-Landau (GL) free energy of superconductors.

2. Effective free energy

The starting point of our consideration is the effective free energy density $`f(\psi )=F(\psi )/V`$ of a type I superconductor with a volume $`V`$ which is a function of the mean (uniform) superconducting order parameter $`\psi =<\psi (\stackrel{}{x})>`$ of the form (see, e.g., Ref. ):

$$f(\psi )=f_0(\psi )+\delta f(\psi ),$$
(1)
where

$$f_0(\psi )=a|\psi |^2+\frac{b}{2}|\psi |^4,$$
(2)
and

$$\delta f(\psi )=\frac{1}{2}(D1)k_BT\underset{\stackrel{}{k}}{\overset{\mathrm{\Lambda }}{}}\text{ln}\left[1+\frac{\rho (\psi _0)}{k^2}\right].$$
(3)
In Eqs. (2) - (3), $`\rho (\psi _0)=\rho _0|\psi |^2`$, where $`\rho _0=(8\pi e^2/mc^2)`$, $`a=\alpha _0(TT_{c0})`$ and $`b>0`$ are the usual Landau parameters. They are related to the zero temperature coherence length $`\xi _0=(\mathrm{}^2/4m\alpha _0T_{c0})^{1/2}`$, the zero-temperature critical magnetic field $`H_{c0}=\alpha _0T_{c0}(4\pi /b)^{1/2}`$, and the initial (unrenormalized) critical temperature $`T_{c0}`$ . The term $`\delta f(\psi )`$ in $`f(\psi )`$ describes the effect of the magnetic fluctuations. In Eq. (3), the sum over the wave vector $`\stackrel{}{k}`$ is truncated by the upper cutoff $`\mathrm{\Lambda }k|\stackrel{}{k}|`$. For films of thickness $`L_0`$ and volume $`V=(L_0L_1L_2)`$ we shall assume periodic boundary conditions, and $`a_0L_0\mathrm{\Lambda }^1L_\alpha `$; $`\alpha =1,2`$. For quasi-2D film, i.e. films obeying the condition $`a_0L_0\mathrm{\Lambda }^1`$, the sum in Eq. (1) contains only terms with zero component $`k_0=2\pi n_0/L_0(n_0=0)`$ of the wave vector $`\stackrel{}{k}=(k_0,k_1,k_2)`$. This means that the thickness $`L_0`$ should be smaller than the magnetic penetration depth $`\lambda (T)=(\lambda _0/|t_0|^{1/2})`$ which gives the characteristic length of the magnetic fluctuations; $`\lambda (0)\lambda _0=(b/\rho _0\alpha _0T_{c0})^{1/2}`$ is the zero-temperature penetration depth, and $`t_0=(TT_{c0})/T_{c0}`$. We choose the cutoff $`\mathrm{\Lambda }=(\pi /\xi _0)`$, so we shall study films of size $`L_0<\xi _0`$. This is consistent with the general requirement $`\xi _0<\lambda (T)`$ for the validity of the GL free energy for the type I superconductors (see, e.g., Ref. ).

For quasi-2D systems, the continuum limit applied to the sum in Eq. (3) yields a simple integral over $`\stackrel{}{k}=(0,k_1,k_2)`$. Solving this integral we obtain

$$\delta f(\psi )=\frac{k_BT}{4\pi L_0}\mathrm{\Lambda }^2\left[\left(1+\frac{\rho _0|\psi |^2}{\mathrm{\Lambda }^2}\right)\text{ln}\left(1+\frac{\rho _0|\psi |^2}{\mathrm{\Lambda }^2}\right)\frac{\rho _0|\psi |^2}{\mathrm{\Lambda }^2}\text{ln}\left(\frac{\rho _0|\psi |^2}{\mathrm{\Lambda }^2}\right)\right].$$
(4)
The second term in the r.h.s. of Eq. (4) is nonanalytical and cannot be expanded in powers of $`\psi `$. An incomplete Landau expansion of this free energy in positive powers of $`|\psi |^2`$ can be performed, provided

$$(\rho _0|\psi |^2/\mathrm{\Lambda }^2)1.$$
(5)
This inequality should be satisfied in the stable (Meissner) phase $`\psi (T)>0`$, i.e., at the absolute minimum $`f[\psi (T)]`$ of the function $`f(\psi )`$ below the phase transition temperature.

Hereafter we shall denote by $`\psi (T)`$ the equilibrium value of $`\psi `$, which describes a stable (or metastable) phase and is a solution of the equation of state $`(f/\psi )=0`$. The condition (5) and the problems included in the reminder of this article can be considered in terms of auxiliary parameters corresponding to the theory, in which the $`\delta f(\psi )`$-part of the free energy is neglected, i.e., corresponding to the free energy $`f_0(\psi )`$ given by Eq. (2). Within this simplified theory the modulus of the equilibrium zero-temperature order parameter is given by $`|\psi _0|=|\psi (T=0)|=(\alpha _0T_{c0}/b)^{1/2}`$. This quantity can be used to define the reduced order parameter $`\phi =(|\psi |/|\psi _0|)0`$ of the general theory represented by the complete free energy $`f(\psi )`$. At equilibrium, i.e., $`\psi =\psi (T)`$, the condition (5) can be written in the form $`[\phi (T)/\lambda _0\mathrm{\Lambda }]<1`$. If we suppose that the difference between the values of $`\phi (T)`$ for the simplified and complete theories can be ignored, we shall obtain that $`\lambda (T)\mathrm{\Lambda }>1`$, which is consistent within the superconductivity theory; see our discussion below Eq. (3). We have recently investigated Eq. (4) with the help of the Landau expansion in Ref. . Here we shall consider the free energy $`f(\psi )`$ given by Eqs. (1), (2), and (4) without such an expansion.

Using the reduced order parameter $`\phi `$ the free energy $`f(\psi )`$ can be represented in the form

$$f(\phi )=\frac{H_{c0}^2}{8\pi }\left\{2t_0\phi ^2+\phi ^4+C(1+t_0)\left[\left(1+\mu \phi ^2\right)\text{ln}\left(1+\mu \phi ^2\right)\mu \phi ^2\text{ln}\left(\mu \phi ^2\right)\right]\right\},$$
(6)
where

$$C=\frac{2\pi ^2k_BT_{c0}}{L_0\xi _o^2H_{c0}^2},$$
(7)
and $`\mu =(\xi _0/\pi \lambda _0)^2`$.

3. Results and discussion

It is known  that the HLM effect is stronger in type I superconductors with relatively small GL parameter $`\kappa =(\lambda _0/\xi _0)`$. This is obvious from Eq. (6). That is why we can choose as adequate examples the aluminium (AL, $`\kappa 0.01`$, $`\xi _0=1.6\mu `$m, $`T_c1.19`$K, $`H_c(0)99`$Oe) and tungsten (W, $`\kappa 0.001`$, $`\xi _0=37\mu `$m, $`T_c5`$ mK, $`H_c(0)1.15`$ Oe). One cannot be certain about the best choice of the substance for an experimental check of the HLM effect before a comprehensive consideration of the experimental problem.

Our concrete aim is to establish the size of the effect and we shall do the calculations for Al, which is probably one of the best candidates for experiments. The numerical values of the parameters $`\stackrel{~}{C}=CL_0`$ and $`\mu `$, where $`\lambda _0=(\mathrm{}c/2\sqrt{2}eH_{c0}\xi _0)`$, can be calculated from the experimental data for $`T_c`$, $`H_c(0)`$, and $`\xi _0`$ of Al, given above. Note, that the available experimental data vary depending on the way of preparation of samples and the type of measurement. Besides, the experimental values used here are for bulk monocrystals of Al and differ within 10 - 20% from those for thin Al films of thickness much smaller than the value $`L_0=0.1\mu `$m considered below. However, the variation of the experimental data, used here does not essentially influence our numerical results.

The free energy density $`f(\phi )`$ for Al films of thickness $`L_0=0.1\mu `$m and several values of the parameter $`t_0`$ is calculated from Eq. (4). The result is shown in Fig. 1. The reduced order parameter corresponding to metastable and stable superconducting states is calculated with the help of the equations $`f(\phi )=0`$, $`(f/\phi )=0`$, and the stability condition $`^2f/\phi ^2>0`$ (see Fig. 2).

Fig. 1 exhibits a well established phase transition of first order. This confirms the preceding results  obtained with the help of Landau expansion; note that in Ref.  another normalization of the effective free energy has been used, which seems to be less convenient than the present one. The positive minima of the free energy describe metastable superconducting states (overheated superconductivity). The respective metastable values of the reduced order parameter $`\phi `$ are shown by the dashed curve in Fig. 2. The metastability states are closed in the temperature interval from $`T^{}=0.9990T_{c0}`$ to $`T_{eq}0.9985T_{c0}`$ – the equilibrium temperature of the first order phase transition. The curve marked by squares ($`\mathrm{}`$) in Fig. 1 corresponds to $`T=T^{}`$, i.e., this is the curve, at which the minimum of the free energy for a nonzero value of $`\phi `$ appears for the first time when the temperature is lowered from the side of the normal phase. The curve drawn by ”diamonds”($``$) corresponds to the equilibrium transition temperature $`T_{eq}`$, at which the minimum of the free energy for nonzero value of the order parameter $`\phi `$ is equal to zero. There the energies of the superconducting and the normal phases are equal. The superconducting phase is stable for all temperatures below $`T_{eq}`$. The stable superconducting states are shown by the solid curve in Fig. 2 for several values of $`t_0`$ below $`t_{0eq}=t_0(T_{eq})0.0015`$.

The equilibrium entropy jump $`\delta s=df[T,\phi (T)]/dT`$ at $`T_{eq}`$ per unit volume (the total entropy jump is $`\delta S=V\delta s`$) is obtained in the form

$$\delta s=\frac{H_{co}^2}{4\pi T_{c0}}\left\{\phi _{eq}^2+\frac{C}{2}\left[\left(1+\mu \phi _{eq}^2\right)\text{ln}\left(1+\mu \phi _{eq}^2\right)\mu \phi _{eq}^2\text{ln}\left(\mu \phi _{eq}^2\right)\right]\right\}.$$
(8)
For the Al film of thickness $`L_0=0.1\mu `$m, the $`C`$term in the curly brackets of Eq. (8) is of order $`10^3\phi _{eq}^2`$ and can be neglected. Taking the value of the order parameter jump $`\phi _{eq}0.033`$ from Fig. 2, we obtain

$$\delta s=\frac{H_{co}^2}{4\pi T_{c0}}\phi _{eq}^20.7\frac{\text{erg}}{\text{K.cm}^3}.$$
(9)
In order to show the significance of this result we compare it with the specific heat capacity jump at the second order phase transition point, $`T_{c0}`$, described by the free energy $`f_0(\phi )`$:

$$\delta C(T_{c0})=\frac{H_{c0}^2}{4\pi T_{c0}}660\frac{\text{erg}}{\text{K.cm}^3}$$
(10)
The ratio $`(\delta s/\delta C)0.001`$ is $`10^3`$ times bigger than the respective quantity for bulk Al . Comparing with the results  for bulk Al one can see that the metastability domain $`(T^{}T_{eq})`$ for the film under consideration is also 103 times larger than for bulk Al. The calculated value ($`\phi _{eq}0.0032`$) of the order parameter jump in bulk Al is about 0.1 of that shown in Fig. 2. While the overheated and stable superconducting states in quasi-2D Al films appear only for $`t_0<0`$, i.e. below $`T_{co}`$, in 3D Al these states occur also slightly above $`T_{c0}`$.

The present results are consistent with those obtained by Landau expansion  of the free energy (6). However, there is a difference in the numerical values of some parameters considered in the present investigation and those in Ref. . Obviously, the Landau expansion has some limitations when applied to free energies of the type (6).

4. Conclusion

The results show that Al films of thickness below $`0.1\mu `$m can be used for an experimental test of the HLM effect. Calculations for thinner Al films or for W, where the GL parameter is 10 times smaller, will give much stronger effect and, hence, better opportunity for an experimental test. The thickness of the film may be lowered up to the nm scale, below which the superconductivity is destroyed.

Acknowledgements. Useful discussions with Profs. P. Fulde, R. Klem, K. Maki, A. C. Mota, and Yu. N. Ovchinnikov, are gratefully acknowledged. One of us (D.I.U.) thanks the hospitality of MPI-PKS (Dresden).


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# Untitled Document

Atomic Equivalence Violations via a Massive and Massless Dilaton.

B.J.Carson, and G.C.Joshi,

Department of Physics,

University of Melbourne.

bcarson@physics.unimelb.edu.au

gjoshi@physics.unimelb.edu.au

Abstract

This paper has being withdrawn by the authors due to an error in the conclusion.