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# REFERENCES

Monte Carlo Simulations of the Random-Field Ising Model

W. C. Barber and D. P. Belanger

Department of Physics, University of California, Santa Cruz, CA 95064, USA

## Abstract

Ising Monte Carlo simulations of the random-field Ising system $`\mathrm{Fe}_{0.80}\mathrm{Zn}_{0.20}\mathrm{F}_2`$ are presented for $`H=10`$ T. The specific heat critical behavior is consistent with $`\alpha 0`$ and the staggered magnetization with $`\beta 0.25\pm 0.03`$.

It has recently been shown experimentally and through Monte Carlo (MC) simulations that the three dimensional ($`d=3`$) dilute, anisotropic antiferromagnet $`\mathrm{Fe}_x\mathrm{Zn}_{1x}\mathrm{F}_2`$ in an applied uniform field exhibits the equilibrium critical behavior of the random-field Ising model (RFIM) only for magnetic concentrations $`x>0.75`$. Although there is some agreement between previous MC and equilibrium experimental data, particularly the staggered susceptibility critical exponent, where $`\gamma =1.7\pm 0.2`$ for MC and $`\gamma =1.58\pm 0.08`$ for experiment, and the correlation length critical exponent, where $`\nu =1.1\pm 0.2`$ for MC and $`\nu =0.88\pm 0.05`$ for experiment, the experimental value of the specific heat exponent, $`\alpha =0.00\pm 0.02`$, disagrees substantially with the simulation result $`\alpha =0.5\pm 0.2`$. The order parameter exponent, $`\beta =0.00\pm 0.05`$ from simulations, has yet to be measured experimentally. The MC exponents violate the Rushbrooke scaling inequality $`2\beta +\gamma +\alpha 2`$, indicating possible inconsistencies. The previous MC studies employed finite scaling on ferromagnetic lattices of sizes $`L\times L\times L`$, with $`L16`$. Simulations were made over many random-field configurations and equilibrium was ensured by insisting that different starting configurations yielded consistent results at each temperature. In the present MC study, we have explored a much larger antiferromagnetic lattice and modeled our simulations closely after $`\mathrm{Fe}_{1x}\mathrm{Zn}_x\mathrm{F}_2`$ and the thermal cycling procedures used in experiments. Our large lattice size prevented the averaging over many random-field configurations, though the results obtained for a few different configurations yielded consistent results. We determined the staggered magnetization, $`M_s`$, and $`C_m`$ versus $`T`$. The resulting $`C_m`$ more closely mimics the symmetric, nearly logarithmic $`C_m`$ peak of the experiments than the nondivergent cusp found in the earlier MC studies. In addition, we find $`\beta =0.25\pm 0.03`$, in disagreement with the previous MC studies.

The body-centered-tetragonal magnetic lattice of $`\mathrm{Fe}_{0.80}\mathrm{Zn}_{0.20}\mathrm{F}_2`$ is modeled as two cubic sub-lattices delineated as one-dimensional arrays bit coded to allow for a very large lattice size, $`2L\times L\times L`$ with $`L=128`$, corresponding to $`3.4\times 10^6`$ spins. Periodic boundary conditions are imposed. The dilute MC Ising Hamiltonian is

$$H=J_2\underset{<ij>}{}ϵ_iϵ_jS_iS_jh\underset{i}{}ϵ_iS_i$$
(1)
where $`S_i=\pm 2`$ and $`ϵ_i=1`$ if site $`i`$ is occupied and zero if not, $`J_2=3.17`$ K and $`h=8.73`$ K. This approximates the experimental system which has one dominant Heisenberg exchange interaction, $`J_2`$, and a large single-ion anisotropy. The very small, frustrating interactions,$`J_1`$ and $`J_3`$, are not included. The MC value for $`J_2`$ is $`0.60`$ times that of $`\mathrm{FeF}_2`$ so that $`T_c(0)`$ corresponds roughly to that of the experimental system. The value of $`h`$ is chosen to have roughly the same effect as a field $`H=10`$ T in the real system, as determined by the fields at which low temperature spin flips occur. This field also yields a shift $`T_c(0)T_c(H)`$ consistent with $`H=10`$ T in the real system. Henceforth we refer to the applied uniform field as $`H=10`$ T.

For $`H=0`$, the sample is cooled to low temperatures in steps of $`0.01`$ K while magnetic sites are randomly visited an average of $`N`$ times, where $`2000<N<5000`$, and flipped with a probability given by the metropolis algorithm. Similarly, the sample is heated from an ordered state to above the transition. No hysteresis is observed at $`H=0`$ using these two procedures. For $`H>0`$, two thermal cycling procedures are used to mimic those of the experiments. Each site is visited $`5000<N<10000`$ times per $`0.01`$ K temperature step. For zero-field cooling (ZFC), the sample is started at $`H=0`$ in a well ordered state (in experiments this state is prepared by cooling in $`H=0`$), the field is subsequently applied, and the sample is heated through $`T_c(H)`$. In field-cooling (FC), the sample is cooled with $`H`$ applied. We observe no significant hysteresis with these two procedures, consistent with the experiments. $`M_s`$ and $`C_m`$ are calculated for each temperature. The simulations are performed on Linux/Gnu computers with CPU speeds between 350 to 450 MHz. Individual runs with $`L=128`$ at 5000 MC steps per spin and covering 10K in $`T`$ typically take one week of CPU time. We have not seen any significant dependence on $`N`$ in the range studied.

Figure 1 shows $`C_m`$ versus $`T`$ for $`L=128`$ and $`N=5000`$ for $`H=0`$ and for ZFC and FC at $`H=10`$ T. Each point represents a point-by-point derivative of the energy which is itself averaged over $`0.1`$ K intervals. The behavior is very similar to that observed in birefringence and pulsed heat experiments. Namely, the $`H=0`$ behavior exhibits the asymmetric cusp ($`\alpha <0`$) characteristic of the random-exchange Ising model and, for $`H>0`$, a much more symmetric peak near $`T_c(H)`$ consistent with the symmetric, nearly logarithmic divergence. Previous MC studies employing finite size scaling did not yield this behavior.

Figure 2 shows the ZFC $`M_s`$ versus $`TT_c`$ for $`L=128`$ and $`N=5000`$ for $`H=0`$ and $`H=10`$ T. Fits of the data for various ranges of $`|t|`$ within $`10^3<|t|<10^1`$, yield the critical order-parameter exponent $`\beta =0.35\pm 0.04`$ for $`H=0`$ (REIM) and $`\beta =0.25\pm 0.03`$ at $`H=10`$ T (RFIM). The $`T_c(H)`$ values used in the fits were constrained by the fits to $`C_m(H)`$

To demonstrate that the results of the simulations are close to equilibrium, we did a simulation just below the transition for $`L=128`$, $`H=10`$ T, and $`T=60.5`$. One lattice was started fully ordered, another fully ordered but with the sublattices reversed, and one randomly ordered. All three lattices converged to the same energy and $`M_s`$ within expected fluctuations after $`5000`$ steps per spin.

Using $`\beta =0.25\pm 0.03`$ from MC and $`\alpha =0.02\pm 0.02`$ and $`\gamma =1.58\pm 0.08`$ from experiments, we obtain $`2\beta +\gamma +\alpha =2.08\pm 0.14`$, which is consistent with the Rushbrooke scaling relation as an equality. Further studies will be needed to understand why the MC simulations with large antiferromagnetic lattices and thermal cycling yield different results than the earlier ferromagnetic MC simulations with finite scaling analyses. For simulations of RFIM critical behavior employing dilute antiferromagnets, the magnetic concentration should be kept well above the percolation threshold concentration for vacancies.

This work has been supported by the Department of Energy Grant No. DE-FG03-87ER45324.


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# 1 Problem

## 1 Problem

Let $`T`$ be a set of $`t`$ coins which are either genuine or forged. Genuine coins have normalized weight $`0`$, forged coins have normalized weight $`1`$, so that for any subset $`W`$ of $`T`$, the weight of $`W`$, written by $`wt(W)`$, is the number of forged coins in $`W`$. Since one weighing can determine the number of forged coins in $`T`$, we assume that the number of the forged coins in $`T`$ is known and denoted by $`s`$. We want to identify all the forged coins in $`T`$ by weighing some subsets of $`T`$, with as few weighings as possible.

In a static weighing algorithm, all the subsets chosen to weigh are determined in advance; in a sequential weighing algorithm, each subset depends on all the previous weighing results.

In this paper, we give a sequential weighing algorithm for $`s=3`$ forged coins, which is efficient when the total number of coins $`t`$ is large. For convenience, we assume that $`t=2^m`$ for some $`m`$. If $`t`$ is not a power of 2, we can add “dummy” genuine coins to make up the number without affecting the asymptotic efficiency of an algorithm.

## 2 The Algorithm: Three Stages

Stage 0. We reduce $`T`$ to three disjoint subsets, $`T_1,T_2,T_3`$, with exactly one forged coin in each set and with $`|T_1|=|T_2|=|T_3|=2^n`$ for some $`n`$. First, we bisect $`T`$ and weigh one of the halves. If the weighing result is $`0`$ or $`3`$, we bisect the half with $`3`$ forged coins and weigh one of the quarters. We continue these bisections until the weighing result is 1 or 2. Suppose $`l_1`$ steps are needed and the resulting subsets are $`T^{}`$ and $`T^{\prime \prime }`$, containing one and two forged coins, respectively. Next, we bisect $`T^{\prime \prime }`$ until the weighing result is 1. Suppose $`l_2`$ steps are needed and the resulting subsets are denoted by $`T_1`$ and $`T_2`$. Finally, we do $`l_2`$ bisections on $`T^{}`$ and denote the resulting subset with one forged coin by $`T_3`$.

Stage 0 takes $`l_1+2l_2`$ weighings and $`n=ml_1l_2`$.

Label each coin in $`T_i`$ by a distinct binary sequence of length $`n`$. Let $`c`$ indicate the label of a coin; $`c^{(i)}`$ the $`i`$-th digit of $`c`$; and $`c_1,c_2,c_3`$ the labels of the three forged coins in $`T_1,T_2,T_3`$ respectively.

Stage 1. We do $`n`$ static weighings. The $`i`$-th weighing is the subset $`W_i`$ of all coins in $`T_1,T_2,`$ and $`T_3`$ whose $`i`$-th digit is $`1`$:

$$W_i=\{cT_1T_2T_3|c^{(i)}=1\}.$$

If $`wt(W_i)=0`$ (resp. $`=3`$), then none (resp. all) of $`c_1,c_2,c_3`$ are included in $`W_i`$: that is, $`c_1^{(i)}=c_2^{(i)}=c_3^{(i)}=0`$ (resp. $`=1`$). If $`wt(W_i)=1`$ or $`2`$, then the $`i`$th digit of $`c_1,c_2`$ and $`c_3`$ is not completely determined, and we call such a position an ambiguity. If $`wt(W_i)=1`$, exactly one of $`c_1^{(i)},c_2^{(i)}`$, $`c_3^{(i)}`$ is $`1`$; if $`wt(W_i)=2`$, exactly one of $`c_1^{(i)},c_2^{(i)}`$, $`c_3^{(i)}`$ is $`0`$. Suppose there are $`l_3`$ weighings with result $`1`$ or $`2`$.

Stage 2. We use $`l_3`$ weighings to resolve the $`l_3`$ ambiguous digits. Suppose $`wt(W_i)=1`$ or $`2`$. To resolve the $`i`$-th digits of $`c_1,c_2,c_3`$, we weigh the subset

$$W_i^{}=\{cT_1|c^{(i)}=1\}\{cT_2|c^{(i)}=0\}.$$

Suppose $`wt(W_i)=1`$. Then exactly one of $`c_1^{(i)},c_2^{(i)}`$, $`c_3^{(i)}`$ is $`1`$. If $`wt(W_i^{})=0`$, then $`c_1,c_2W_i^{}`$, thus $`c_1^{(i)}=0`$, $`c_2^{(i)}=1`$, so $`c_3^{(i)}`$ has to be $`0`$. If $`wt(W_i^{})=1`$, then either $`c_1`$ or $`c_2`$ is in $`W_i^{}`$, that is, either $`c_1^{(i)}=c_2^{(i)}=0`$ or $`c_1^{(i)}=c_2^{(i)}=1`$. But the latter case is impossible, thus $`c_1^{(i)}=c_2^{(i)}=0`$, so $`c_3^{(i)}`$ must be $`1`$. If $`wt(W_i^{})=2`$, then $`c_1,c_2W_i^{}`$, thus $`c_1^{(i)}=1`$, $`c_2^{(i)}=0`$, so $`c_3^{(i)}`$ must be $`0`$.

Suppose $`wt(W_i)=2`$. Then exactly one of $`c_1^{(i)},c_2^{(i)}`$, $`c_3^{(i)}`$ is $`0`$. As above, $`c_1^{(i)},c_2^{(i)}`$, $`c_3^{(i)}`$ are $`(0,1,1),(1,1,0)`$ or $`(1,0,1)`$, when $`wt(W_i^{})=0,1`$ or $`2`$ respectively.

The results of Stage 1 and Stage 2 are illustrated in the following table.

$$\begin{array}{ccccc}& & & & \\ wt(W_i)& wt(W_i^{})& c_1^{(i)}& c_2^{(i)}& c_3^{(i)}\\ & & & & \\ 0& & 0& 0& 0\\ & & & & \\ 3& & 1& 1& 1\\ & & & & \\ 1& 0& 0& 1& 0\\ & 1& 0& 0& 1\\ & 2& 1& 0& 0\\ & & & & \\ 2& 0& 0& 1& 1\\ & 1& 1& 1& 0\\ & 2& 1& 0& 1\end{array}$$

## 3 Mean Duration

Lemma. The mean number $`N`$ of weighings in the algorithm is

$$\underset{l_1=1}{\overset{m1}{}}(\frac{1}{4})^{l_11}\frac{3}{4}(l_1+\underset{l_2=1}{\overset{ml_11}{}}(\frac{1}{2})^{l_2}(2l_2+ml_1l_2+\underset{l_3=0}{\overset{ml_1l_2}{}}l_3\left(\genfrac{}{}{0pt}{}{ml_1l_2}{l_3}\right)(\frac{3}{4})^{l_3}(\frac{1}{4})^{ml_1l_2l_3}))$$

Proof. In Stage 0, $`l_1`$ is the number of weighings for the first occurrence of a weighing result of 1 or 2 to appear. Consider the first occurrence of a weighing result 1 or 2 to be a geometric random variable, then the probability to have $`l_1`$ weighings is $`\frac{3}{4}(\frac{1}{4})^{l_11}`$, since the probability of getting weighing result 1 or 2 is $`\frac{3}{4}`$. Similarly, the probability to have $`l_2`$ weighings is $`2^{l_2}`$, since the probability of getting weighing result 1 is $`\frac{1}{2}`$. In Stage 1, the number of weighings is $`n=ml_1l_2`$. In Stage 2, the probability of having $`l_3`$ ambiguities is $`\left(\genfrac{}{}{0pt}{}{n}{l_3}\right)(\frac{3}{4})^{l_3}(\frac{1}{4})^{nl_3}`$, and $`l_3`$ weighings is needed to resolve the $`l_3`$ ambiguities. $``$

Simplifying the formula in the Lemma, we get

$$N=\frac{7}{4}m\frac{1}{2}\frac{4m+22}{4^m}\frac{24m45}{2^{m+1}}.$$

We use the asymptotic rate $`R`$ to measure the efficiency of an algorithm when $`t`$ goes to infinity. Then the rate of this weighing algorithm is

$$R\stackrel{\mathrm{\Delta }}{=}\underset{t\mathrm{}}{lim}\frac{\mathrm{log}_2t}{N}=\underset{m\mathrm{}}{lim}\frac{m}{N}=\frac{4}{7}=0.571429.$$

The best known weighing algorithm is Lindström’s  static algorithm which gives $`R=0.46`$. The theoretical rate bound for static weighing algorithm is $`0.6`$ . The theoretical rate bound for sequential weighing algorithm is unknown.

## 4 Corresponding code for three-user Adder Channel with noiseless feedback

The three-user Multiple Access Adder Channel takes three independent binary inputs and outputs a ternary symbol which is the sum of the three inputs. The communication system of this channel with noiseless feedback is illustrated in Fig. 1.

In this communication, there are three message sets $`[M_1]=\{1,\mathrm{},M_1\},`$
$`[M_2]=\{1,\mathrm{},M_2\},`$ and $`[M_3]=\{1,\mathrm{},M_3\}`$. To send messages $`m_1[M_1],m_2[M_2],`$ and $`m_3[M_3]`$, the encoders send their binary codewords symbol by symbol simultaneously. The output of each transmission is the sum of all the three input symbols. With the noiseless feedback channel, each encoder knows all the previous output symbols, and then decides its next input symbol, depending on the message itself and all the previous outputs.

We derive a simple and efficient zero-error code from the algorithm in Section 2 for this channel.

Let $`M_1=M_2=M_3=2^l`$, and $`m_1[M_1],m_2[M_2],`$ and $`m_3[M_3]`$ be sent by the three users, respectively. We first give each message in $`[M_i]`$ a unique $`l`$-binary sequence, denoted by $`b`$. Let $`b^{(k)}`$ be the $`k`$-th digit of $`b`$, and $`b_1,b_2,b_3`$ be the $`l`$-binary sequences of $`m_1,m_2,m_3`$, respectively.

The code consists of two stages.

Stage 1 consists of $`l`$ transmissions. The three encoders send $`b_1,b_2,b_3`$ simultaneously, symbol by symbol. The outputs of the $`l`$ transmissions are denoted by $`y_1,\mathrm{},y_l\{0,1,2,3\}`$.

For $`1kl`$, if $`y_k=0`$ (resp. 3), then, $`b_i^{(k)}=0`$ (resp. 1) for all $`i`$; if $`y_k=1`$ or 2, then $`b_1^{(k)},b_2^{(k)},b_3^{(k)}`$ can not be completely determined, since we only know that exactly one of them is 1 when $`y_k=1`$, and exactly one of them is 0 when $`y_k=2`$, such a position is called an ambiguity. Suppose that there are $`a`$ such ambiguities after the first $`l`$ transmissions. In Stage 2, we will resolve these $`a`$ ambiguous positions.

Stage 2 consists of $`a`$ transmissions. Let $`y_k=1,`$ or 2. To resolve the $`k`$-th ambiguous position, the three encoders send $`b_1^{(k)},1b_2^{(k)},`$ and 0, respectively.

Let $`y_k^{}`$ denote the output of this transmission.

If $`y_k^{}=0,`$ then the three inputs are $`0,0,`$ and 0. So $`b_1^{(k)}=0,b_2^{(k)}=1,`$ and $`b_3^{(k)}=0`$ when $`y_k=1`$, $`b_1^{(k)}=0,b_2^{(k)}=1,`$ and $`b_3^{(k)}=1`$ when $`y_k=2`$.

If $`y_k^{}=1,`$ then either the three inputs are $`1,0,0`$ or $`0,1,0`$. When $`y_k=1`$, the three inputs can only be $`0,1,0`$, so $`b_1^{(k)}=0,b_2^{(k)}=0,`$ and $`b_3^{(k)}=1`$; when $`y_k=2`$, the three inputs can only be $`1,0,0`$, so $`b_1^{(k)}=1,b_2^{(k)}=1,`$ and $`b_3^{(k)}=0`$.

If $`y_k^{}=2,`$ then the three inputs are $`1,1,`$ and 0. So $`b_1^{(k)}=1,b_2^{(k)}=0,`$ and $`b_3^{(k)}=0`$ when $`y_k=1`$; $`b_1^{(k)}=1,b_2^{(k)}=0,`$ and $`b_3^{(k)}=1`$ when $`y_k=2`$.

The decoding is illustrated in the following table.

$$\begin{array}{ccccc}& & & & \\ y_k& y_k^{}& b_1^{(k)}& b_2^{(k)}& b_3^{(k)}\\ & & & & \\ 0& & 0& 0& 0\\ & & & & \\ 3& & 1& 1& 1\\ & & & & \\ 1& 0& 0& 1& 0\\ & 1& 0& 0& 1\\ & 2& 1& 0& 0\\ & & & & \\ 2& 0& 0& 1& 1\\ & 1& 1& 1& 0\\ & 2& 1& 0& 1\end{array}$$

The asymptotic transmission rate for each user is the same:

$$R_i=\underset{M_i\mathrm{}}{lim}\frac{\mathrm{log}_2M_i}{\text{average number of transmissions}}=\underset{l\mathrm{}}{lim}\frac{l}{l+\frac{3l}{4}}=\frac{4}{7}=0.571429.$$


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# Locality and Modular Invariance in 2D Conformal QFT 11footnote 1Contributed to “Mathematical Physics in Mathematics and Physics”, Siena, June 20-25, 2000

## Introduction: <br>Modular invariants, 2D conformal QFT, and subfactors

One of the great excitements in conformal QFT was the ADE classification of modular invariant coupling matrices for the SU(2) current algebra . At each level $`k`$, this algebra has only a finite number of covariant representations with positive energy (superselection sectors), and the partition functions for the conformal Hamiltonian in these sectors span a linear representation of the modular group $`SL(2,)`$ acting on the temperature parameter. A modular invariant is a quadratic form (described by the coupling matrix $`Z`$) in this space of partition functions which is invariant under the modular group, and which is subject to a number of additional constraints. These constraints are necessary for the modular invariant being interpretable as the partition function of a local 2D conformal QFT with a unique vacuum vector. This 2D conformal QFT contains the SU(2) current algebra both as left and right chiral subalgebras.

The fact that $`SU(2)`$ modular invariants can be classified according to an ADE scheme, has raised the interest of mathematicians both for its arithmetic appeal, and for its relationship to several other classification problems (for an overview see ). As a physicist, I want to focus on the quantum field theoretical aspect of this classification problem. I also want to consider it from a broader perspective, namely as a statement about the possible position of the embedding of two (left and right) chiral subtheories $`A_L`$ and $`A_R`$ into a local 2D conformal quantum field theory $`B`$. The case of $`SU(2)`$ is then just a very special one, and an exact ADE classification cannot be expected to prevail in general.

From this perspective, the classification problem is to find all local 2D conformal QFT’s which extend the given chiral subtheories $`A_L`$ and $`A_R`$. These extensions are also (though not completely) characterized by a coupling matrix $`Z`$. The nontrivial requirement here which imposes constraints on $`Z`$, is locality, while modular invariance is a secondary feature.

Finally, there is a third aspect of modular invariants which is of interest for the classification of subfactors. The embedding of chiral subtheories into a local 2D conformal QFT gives rise to local subfactors of the form $`ACB`$ which are called canonical tensor product subfactors . The specific meaning of “canonical” will be explained below, and is again related to the existence of a coupling matrix. Such subfactors also arise, e.g., as generalized quantum doubles or as asymptotic subfactors. A general classification is not available, but several results on canonical tensor product subfactors will be reported, which have direct implications with regard to the modular and local QFT classification problems.

I emphasize that in the local perspective, modular invariance is an additional requirement which is often imposed on the 2D conformal QFT by string theory demands. In fact, it is not independent from the requirement of locality. Several results below show that 2D locality “almost” implies modular invariance – but not quite, since there are easy examples of local 2D extension with a coupling matrix which is not modular invariant. On the other hand, among the modular invariant coupling matrices for affine Lie algebras of higher rank, there are some accidental ones, which do not come from any local 2D conformal QFT (e.g., ).

In order to further clarify the relation between locality and modular invariance, we recall the notion of “statistics characters” introduced in  which directly derives from locality. It provides a pair of matrices $`X`$ and $`Y`$ defined in terms of the statistics of a system of superselection sectors (Sect. 3). $`X`$ is the diagonal matrix of the statistics phases, while $`Y`$ collects the values of the (relative) monodromy operators in a natural tracial state. Unless there is some degeneracy in the statistics, these matrices yield another unitary representation of the modular group $`SL(2,)`$ (“statistics representation”, Prop. 3.3). A priori, this representation is not related to modular transformations of the temperature parameter of the partition functions for these sectors. (Note also that partition functions need not even exist a priori as Gibbs functionals.) But at least for affine Lie algebras and certain related algebras, both representations of the modular group exist, and coincide.

The counter examples mentioned above (local 2D conformal QFT, but not modular invariant) are due to the possible non-coincidence of the two representations. In many cases, even if thermodynamic modular invariance fails, the analogous invariance property with respect to the matrices $`X`$ and $`Y`$ still holds true. I propose to call this invariance property “(degenerate or nondegenerate) statistics symmetry” (Def. 3.4). Nondegenerate statistics symmetry is equivalent to modular invariance with respect to the statistics representation (Prop. 3.5). Useful criteria for statistics symmetry will be provided (e.g., the maximal chiral observables within the 2D theory always have it), but there are also examples of local 2D theories which satisfy not even statistics symmetry, cf. Sect. 3.

I shall not discuss the characterization of solutions to the various classification problems in terms of graphs (such as ADE). Further details on this aspect can be found in .

## 1 The modular invariants perspective

One considers a rational chiral QFT $`A`$ and the finite system of its covariant representations $`\pi _i`$ with positive energy. The most prominent examples for $`A`$ are affine Lie algebras (current algebras), the Virasoro algebra with central charge $`c<1`$, or certain $`W`$-algebras arising in coset constructions. One assumes that the characters $`\chi _i(\beta )`$ for each of these representations exist as Gibbs functionals (i.e., $`\mathrm{exp}\beta \pi _i(L_0)`$ are trace class operators), and that the characters transform linearly in a unitary representation of the $`SL(2,)`$ transformations of the complex temperature parameter $`\tau =i\beta /2\pi `$ in the regime $`\mathrm{Im}(\tau )>0`$ (and further parameters, if necessary). This assumption is fulfilled for all the examples mentioned .

The unitary matrix representatives for the generating transformations $`\tau \tau +1`$ and $`\tau 1/\tau `$ are commonly called $`T`$ and $`S`$, respectively. The square of the latter transformation is a central involution in $`SL(2,)`$, and unity in $`PSL(2,)`$. Hence $`C=S^2`$ commutes with $`S`$ and $`T`$, and $`C^2=\text{1}\text{l}`$. The $`SL(2,)`$ relations are thus

$$TSTST=S,CT=TC,CS=SC=S^1.$$
(1.1)
One looks for modular invariant quadratic forms of the form

$$𝒵(\tau )=\underset{ij}{}Z_{ij}\chi _i(\tau )\chi _j(\overline{\tau })$$
(1.2)
with a coupling matrix $`Z`$, satisfying

$$TZ=ZT\text{and}SZ=ZS\text{(modular invariance)}.$$
(1.3)
In addition one postulates that the matrix entries $`Z_{ij}`$ are nonnegative integers, and $`Z_{00}=1`$ (the label $`0`$ is always reserved for the vacuum sector). These are necessary conditions if one wants to interpret $`𝒵`$ as a partition function $`\mathrm{Tr}\mathrm{exp}(\mathrm{Re}(\beta )P_{\mathrm{conf}}^0i\mathrm{Im}(\beta )P_{\mathrm{conf}}^1)`$ where $`P_{\mathrm{conf}}^\mu `$ are the conformal Hamiltonian and momentum of a 2D conformal QFT with a unique vacuum vector. $`Z_{ij}`$ then is the multiplicity of the product of chiral sectors $`\pi _i\pi _j`$ within the vacuum representation of the 2D theory. One considers The modular classification problem: Find all coupling matrices $`Z`$ with nonnegative integer entries and $`Z_{00}=1`$, which commute with the given pair of matrices $`S`$ and $`T`$ (and find out and discard the accidental ones, which do not correspond to a local 2D theory, see above). One finds several types of solutions, which come in pairs because with $`Z`$ also $`ZC=CZ`$ is a solution. There is always the diagonal solution, $`𝒵=_i\chi _i\chi _i`$, along with the conjugate diagonal solution $`𝒵=_i\chi _i\chi _{\overline{i}}`$. All solutions share the “block form”

$$𝒵=\underset{I}{}\chi _I\chi _{\sigma (I)}$$
(1.4)
where the “extended characters” $`\chi _I=_iN_{iI}\chi _i`$ unite certain “families” $`I`$ of sectors, and $`\sigma `$ is some permutation of the families. Among these, there are the orbifold solutions where sectors $`i`$ and $`j`$ belong to the same family if and only if they differ by a simple sector (with respect to fusion) belonging to some group of simple sectors. Solutions with the identical permutation are called Type I, those with a nontrivial permutation $`\sigma `$ are called Type II.

For the $`SU(2)`$ affine Lie algebra, it turns out that for all modular invariants, the nonvanishing diagonal entries $`Z_{ii}0`$ can be identified with the Coxeter exponents of a Dynkin diagram of type A, D or E . The $`A_n`$ diagrams correspond to the diagonal type I invariants, $`D_{\mathrm{odd}}`$ to permutation and $`D_{\mathrm{even}}`$ to orbifold invariants, respectively. $`E_6`$ and $`E_8`$ correspond to the exceptional Type I, and $`E_7`$ to the exceptional Type II invariants. These ADE invariants exhaust all modular invariants for $`SU(2)`$. There are similar classifications for $`SU(3)`$, but an exact match with Dynkin diagrams cannot be achieved .

## 2 The local QFT perspective

We consider The local classification problem: Find all local 2D conformal QFT’s which irreducibly extend the given pair of chiral theories $`A=A_LA_R`$,

$$A_LA_RB.$$
(2.1)
To formalize the problem, I adopt the algebraic framework of QFT; thus a QFT is given by a net of local von Neumann algebras (factors), say $`A(I)`$ with $`I`$ a light ray interval, or $`B(O)`$ with $`O`$ a 2D double-cone, subject to standard axioms including essential Haag duality. An inclusion like (2.1) is thus always understood as the collection of local subfactors $`A_L(I)A_R(J)B(O)`$ for all $`O=I\times J`$.

There is no a priori reason from the local QFT perspective why the left and right chiral subtheories $`A_L`$ and $`A_R`$ of a 2D conformal QFT $`B`$ should be isomorphic (parity symmetric). I prefer to include the “heterotic” (non-symmetric) case in my discussion from the beginning.

The left and right chiral observables within the 2D conformal theory $`B`$ must commute with the respective opposite Möbius group. It has been shown  that all 2D observables which are invariant under the right Möbius group, indeed define a chiral subtheory, referred to as the maximal left chiral observables $`A_L^{\mathrm{max}}`$. These contain the given subtheory of left chiral observables $`A_L`$, and one has the intermediate inclusion

$$A_LA_RA_L^{\mathrm{max}}A_R^{\mathrm{max}}B.$$
(2.2)
Anticipating results below, one finds that the maximal chiral observables coincide with the “extended observables” in the modular invariants context , with respect to which the coupling matrix turns into a permutation matrix thus giving rise to the block form (1.4). This fact is due, in view of Prop. 4.1 below, to the following equivalent characterization of the maximal chiral observables .

###### Proposition 2.1

 Let $`B`$ be a local 2D conformal QFT, and $`A_L`$, $`A_R`$ chiral subtheories whose observables generate the left and right Möbius groups, respectively. For any double-cone region of conformal 2D Minkowski space, $`O=I\times J`$ in light ray coordinates, one has

$$A_L(I)A_L^{\mathrm{max}}(I)=B(O)U(G_R)^{}=B(O)A_R(J)^{}.$$
(2.3)
(The corresponding staments hold for $`RL`$.) In particular, $`A_L^{\mathrm{max}}(I)`$ and $`A_R^{\mathrm{max}}(J)`$ are each other’s relative commutants in $`B(O)`$.

The subalgebras of left and right chiral observables form an algebraic tensor product, and at least in the cyclic subspace of the vacuum they are also represented as a tensor product . It is expected that the tensor product is spatial in the full representation of the 2D theory, and we shall assume this in the sequel.

This means that the vacuum representation of $`B`$, as a representation of the subalgebra $`A_LA_R`$ decomposes into irreducibles according to the scheme

$$\pi \underset{ij}{}Z_{ij}\pi _i^L\pi _j^R.$$
(2.4)
The coupling matrix $`Z`$ appearing in this decomposition serves as a first (though not complete) characterization of the extension. Again, $`Z`$ has nonnegative integer entries, and $`Z_{00}=1`$ because of the uniqueness of the vacuum vector, but the labels $`i`$ and $`j`$ may run over different sets (the sectors of $`A_L`$ and of $`A_R`$), and $`Z`$ may be rectangular. Although a priori the direct sum might be countably or even uncountably infinite, we shall assume it to be finite throughout.

It follows that the thermodynamical partition function of the 2D conformal QFT, if it exists, is of the most general form in terms of chiral Gibbs functionals,

$$𝒵=\underset{ij}{}Z_{ij}\chi _i^L(\tau )\chi _j^R(\overline{\tau }),$$
(2.5)
with the same coupling matrix $`Z`$ as in the decomposition (2.4). The notions of “coupling matrix” thus coincide in the modular and in the local interpretation. I emphasize, however, that coupling matrices associated with local 2D extensions are not necessarily modular invariant. This issue will be discussed in Sect. 3.

Due to the intermediate inclusion (2.2) the coupling matrix is a product

$$Z=B_L^tZ^{\mathrm{max}}B_R$$
(2.6)
where $`Z^{\mathrm{max}}`$ is the coupling matrix with respect to the maximal left and right chiral observables, and the branching matrices $`B_L`$ and $`B_R`$ describe the irreducible decomposition of the chiral superselection sectors $`\pi _I^{\mathrm{max}}`$ of $`A^{\mathrm{max}}`$ upon restriction to $`AA^{\mathrm{max}}`$. The restricted representations $`\pi _I^{\mathrm{max}}|_AB_{Ii}\pi _i`$ play a role like the families of sectors in eq. (1.4). This analogy will also be exhibited in Sect. 3.

The question arises by which data of the chiral subtheories, apart from the coupling matrix, their local 2D extensions can be characterized. (It should be stressed that the coupling matrix will in general not determine the local extension up to equivalence, although it happens to do so in models with “few” sectors.) An answer has been given in  for the more general problem of characterizing local extensions $`B`$ of a QFT $`A`$ in any dimension.

The local extension $`B`$ of a quantum field theory $`A`$ is characterized by its canonical DHR triple $`(\rho ,w,w_1)`$ (assuming the index $`\lambda `$ of the local subfactors $`A(O)B(O)`$ to be finite) . Here, $`\rho `$ is the DHR endomorphism  of $`A`$ which describes the vacuum representation of $`B`$ as a reducible representation of $`A`$, and the isometric intertwiners $`w:\text{id}_A\rho `$, $`w_1:\rho \rho ^2`$ in $`A`$ satisfy the identities of a “Q-system”

$$\begin{array}{c}w^{}w_1=\rho (w^{})w_1=\lambda ^{\frac{1}{2}}\text{1}\text{l}_A,\\ w_1w_1=\rho (w_1)w_1,w_1w_1^{}=\rho (w_1^{})w_1,\end{array}$$
(2.7)
and the eigenvalue condition for the statistics operator  $`\epsilon (\rho ,\rho )\rho ^2(A)^{}`$

$$\epsilon (\rho ,\rho )w_1=w_1.$$
(2.8)
The significance of the operator identities (2.7) and (2.8) has been explained in : The sector of $`\rho `$ describes the DHR charges  with respect to the subtheory $`A`$ which appear in the vacuum representation of $`B`$. The isometry $`w`$ singles out the vacuum (charge zero) sector within $`\rho `$, and $`w_1`$ is a generating functional for the collection of $`3j`$-symbols (amplitudes of 3-point functions of charge carrying fields). The identities (2.7) reflect the condition that the corresponding linear combinations of localized vertex operators (charged field bundle elements ) form a * algebra. The eigenvalue condition (2.8) expresses the condition that these combinations, which constitute the fields of $`B`$, commute at spacelike distance.

The extension $`B`$ is recovered from the canonical DHR triple as follows . If $`\rho `$ is localized in some space-time double-cone $`O_0`$, then it restricts to an endomorphism of the corresponding local algebra, $`\rho _0\mathrm{End}(A(O_0))`$, and $`(\rho _0,w,w_1)`$ is a Q-system which determines the local algebra $`B(O_0)`$ extending $`A(O_0)`$. With the help of unitary charge transporters for $`\rho `$, the local Q-system $`(\rho _0,w,w_1)`$ can be moved to every Poincaré or Möbius transformed double-cone $`O=g(O_0)`$, giving rise to a coherent net of algebras $`B(O)`$ extending $`A(O)`$. These satisfy local commutativity thanks to (2.8).

We conclude that local extensions of local QFT’s are completely characterized by canonical DHR triples, that is, solutions $`(\rho ,w,w_1)`$ to (2.7) and (2.8) within the category of DHR endomorphisms and their intertwiners. For rational QFT’s, these operator identities constitute a finite system of nonlinear algebraic equations which may serve as the basis of the present classification problem.

In the 2D case of our interest, $`A=A_LA_R`$ is a tensor product, and so is its DHR category. The endomorphism $`\rho `$ entering the problem is given by eq. (2.4),

$$\rho \underset{ij}{}Z_{ij}\alpha _i^L\alpha _j^R.$$
(2.9)
Its specification is equivalent to the specification of the coupling matrix. Thus, the local classification problem is equivalent to The local classification problem (algebraic version): Find all canonical DHR triples for the given pair of chiral theories $`A=A_LA_R`$ with $`\rho `$ of the form (2.9). The local classification problem involves the determination of all admissible coupling matrices. As was mentioned before and will be discussed in more detail in the next section, these do not coincide with the modular invariant coupling matrices. Nevertheless, the question arises whether for any given modular invariant, an associated local 2D conformal QFT exists, and whether this will be unique. We therefore address also The existence and uniqueness problem for local 2D conformal QFT: Decide whether a given coupling matrix $`Z`$ for $`A_LA_R`$ (modular invariant or not) arises as the coupling matrix of a local 2D conformal QFT, and whether the latter is unique.

There is no reason to expect that the uniqueness problem will have a positive answer in general. It is well known that non-isomorphic subfactors can have the same canonical endomorphism (hence the same coupling matrix). The eigenvalue condition (2.8) will presumably not alter the situation very much.

As for the existence problem, some progress has been made. A standard solution of (2.7) and (2.8) has been given in  for the coupling matrix $`Z=C`$ pertaining to the parity symmetric case $`A_LA_R`$, based on Prop. 4.2 below. This means that conjugate left and right chiral DHR charges can always be combined to yield local 2D fields. The standard solution exists for any closed (under fusion and conjugation) subsystem of DHR sectors of $`A`$, and thus yields truncated conjugate diagonal coupling matrices which are typically not modular invariant.

A more general class of possibly heterotic solutions can be obtained from Prop. 4.3 below for all $`SU(2)`$ and many other modular invariant coupling matrices.

## 3 On the relation between modular invariance and locality

It is appropriate to discuss the distinction between the local and the modular classification problem.

First, it is not completely understood in which sense the Gibbs partition functions of any chiral theory $`A`$ should transform linearly under the modular group in general when no Kac-Peterson formula  is available. (Higher rank current algebras already exhibit pairs of conjugate sectors with the same partition function, and this degeneracy has to be lifted by introducing additional thermodynamic parameters on which the modular group can act.) The most general result in this direction is due to Nahm . Only the subgroup generated by $`T`$ acts in general, which measures the spectrum of $`L_0`$ modulo integers.

Second, one should not exclude heterotic models with different left and right chiral observables, as such models might arise upon passage to “extended chiral algebras” , even if one starts with parity symmetric models. The left and right chiral algebras then might have different modular transformation matrices, and the requirement of modular invariance is no longer a commutation property, but an intertwining property:

$$T_LZ=ZT_R\text{and}S_LZ=ZS_R\text{(heterotic modular invariance)}.$$
(3.1)
If we enlarge the framework accordingly, the question arises to which extent modular invariance of the coupling matrix of a local 2D extension is implied by the properties of a canonical DHR triple.

The intertwining property for $`T`$ is easily established. According to the standard argument, all Wightman fields affiliated with the local 2D theory $`B`$ must be Bose fields, hence should have integer difference between left and right chiral scaling dimensions. In the algebraic framework, this follows from the eigenvalue condition:

###### Lemma 3.1

Let $`(\rho ,w,w_1)`$ be a canonical DHR triple (in any dimension), and $`\sigma `$ an irreducible subsector of $`\rho `$. Then $`\sigma `$ has statistics phase $`+1`$.

Proof: The statistics parameter of $`\rho `$

$$\varphi _\rho (\epsilon (\rho ,\rho ))=r^{}\rho (\epsilon (\rho ,\rho ))r=\rho (r^{})\epsilon (\rho ,\rho )^{}r$$

can be computed: inserting the isometry $`r=w_1w:\text{id}_A\rho ^2`$, and using (2.8) and (2.7) yields

$$\varphi _\rho (\epsilon (\rho ,\rho ))=\rho (w^{}w_1^{})w_1w=\rho (w^{})w_1w_1^{}w=\lambda ^1\text{1}\text{l}=d(\rho )^1\text{1}\text{l}.$$

Since the spectrum of the statistics parameter determines the statistics phases of the subsectors , the claim follows. Q.E.D.

###### Corollary 3.2

In the 2D conformal case, with $`A=A_LA_R`$, let $`\sigma \rho `$ be of the tensor product form $`\sigma _L\sigma _R`$. Then $`\sigma _L`$ and $`\sigma _R`$ have equal statistics phases. Hence the coupling matrix intertwines the left and right diagonal matrices $`X`$ of statistics phases,

$$X_LZ=ZX_R.$$
(3.2)
Proof: Spacelike separation in 2D means positive left separation and negative right separation, or vice versa. Hence the statistics operator of $`\sigma `$ is the tensor product of two opposite chiral statistics operators, and the statistics phase of $`\sigma `$ is the quotient of the chiral statistics phases. From this, the statements are obvious. Q.E.D.

Now, the chiral statistics phases $`\kappa `$ are related to the chiral scaling dimensions $`h`$ by the spin-statistics theorem , $`\kappa =\mathrm{exp}2\pi ih`$. Thus, the matrices $`T`$ differ from the matrices $`X`$ by an overall complex phase $`\mathrm{exp}2\pi i\frac{c}{24}`$ depending on the chiral central charges . It follows that the coupling matrix $`Z`$ intertwines $`T_L`$ and $`T_R`$ up to the quotient of these phases. Thus, locality always implies invariance under the modular transformation $`T`$ up to a phase which is trivial if the left and right central charges coincide modulo 24.

A statement of comparable generality cannot be obtained for the full modular group. E.g., the local 2D theory $`B=A_LA_R`$ has the coupling matrix $`Z_{ij}=\delta _{i0}\delta _{j0}`$ which is definitely not modular invariant. But we can obtain nontrivial general results concerning a symmetry which specializes to modular invariance in favorable cases. As this symmetry does not refer to Gibbs functionals but to statistics, I call it “statistics symmetry” (Def. 3.4). We shall see that it is always satisfied, as a consequence of locality, for the maximal chiral observables.

Thus, rather than the thermodynamical transformation matrices $`T`$ and $`S`$, we consider the statistics phase matrix $`X`$ (the same as in Cor. 3.2) and the statistics character matrix $`Y`$, defined in . These matrices can be written as

$$X_{ij}=X_{ji}=\kappa _i\delta _{ij}\text{and}Y_{ij}=Y_{ji}=\underset{k}{}N_{ij}^k\frac{\kappa _i\kappa _j}{\kappa _k}d_k$$
(3.3)
where $`i,j,k`$ run over all irreducible DHR sectors of the model (in the present case: of the chiral observables $`A_L`$ or $`A_R`$), or over any closed subsystem $`\mathrm{\Delta }`$ thereof. $`\kappa _i`$ and $`d_i`$ are the complex phase and the inverse modulus of the statistics parameter  of the sector $`\pi _i`$, and $`N_{ij}^k`$ are the fusion rules. For a non-exhaustive system $`\mathrm{\Delta }`$, the matrices $`X`$ and $`Y`$ are truncated to those rows and columns of the full matrices which correspond to $`\mathrm{\Delta }`$.

###### Proposition 3.3

 The matrices $`X`$ and $`Y`$ satisfy the relations

$$XYXYX=zY,CX=XC,CY=YC=Y^{}$$
(3.4)
where $`z=_{i\mathrm{\Delta }}\kappa _id_i^2`$ and $`C`$ is the charge conjugation matrix. If $`Y`$ is invertible, a rescaling of $`X`$ and $`Y`$ yields unitary matrices $`T^{\mathrm{stat}}`$ and $`S^{\mathrm{stat}}`$ which satisfy (1.1) and hence generate a representation (“statistics representation”) of $`SL(2,)`$, turning $`\mathrm{\Delta }`$ into a modular category .

(More specifically, in the nondegenerate case, $`|z|^2`$ equals the “global index” $`w=_{i\mathrm{\Delta }}d_i^2`$ of the system of sectors, and $`S^{\mathrm{stat}}=w^{1/2}Y`$, $`T^{\mathrm{stat}}=(z/|z|)^{1/3}X`$).

It is expected that $`T^{\mathrm{stat}}=T`$ and $`S^{\mathrm{stat}}=S`$, whenever modular transformation matrices $`T`$ and $`S`$ exist independently. In fact, the first of these coincidences is essentially the spin-statistics theorem  which relates the statistics phase determining $`T^{\mathrm{stat}}`$ to the chiral scaling dimension (“spin”) entering $`T`$. The second one is at least empirically true wherever it has been tested.

That $`Y`$ is indeed invertible provided $`\mathrm{\Delta }`$ is the system of all DHR sectors, was recently shown  to follow from the split property, and is therefore true whenever the chiral Gibbs functionals $`\mathrm{Tr}\mathrm{exp}\beta \pi _i(L_0)`$ exist for any temperature $`1/\beta >0`$.

Let us now turn to the question of statistics symmetry.

###### Definition 3.4

A local 2D extension satisfies statistics symmetry if

$$X_LZ=ZX_R\text{and}\frac{1}{\lambda _L}Y_LZ=\frac{1}{\lambda _R}ZY_R\text{(statistics symmetry)}.$$
(3.5)
The factors $`\lambda _L=_iZ_{i0}d(\pi _i^L)`$ (and likewise $`\lambda _R`$) in the $`Y`$ relation are dictated by comparison of the $`00`$ components. They equal the indices $`\lambda =d(\pi _0^{\mathrm{max}}|_A)`$ of the inclusions $`AA^{\mathrm{max}}`$ (because $`(B_R)_{J0}=\delta _{J0}`$ and $`Z_{I0}^{\mathrm{max}}=\delta _{I0}`$, hence $`Z_{i0}=(B_L)_{0i}`$).

###### Proposition 3.5

If $`Y_L`$ and $`Y_R`$ are nondegenerate, statistics symmetry implies

$$T_L^{\mathrm{stat}}Z=ZT_R^{\mathrm{stat}}\text{and}S_L^{\mathrm{stat}}Z=ZS_R^{\mathrm{stat}}\text{(nondegenerate statistics symmetry)},$$
(3.6)
i.e., the coupling matrix is a modular invariant with respect to the left and right statistics representations of $`SL(2,)`$ (cf. Prop. 3.3).

Proof: The claim is clearly true up to scalar factors. Eqs. (3.4) and (3.5) imply $`z_L/\lambda _L=z_R/\lambda _R`$. The complex phase and the modulus of this equality imply that all scalar factors cancel. (Incidentally, \[4, Prop. 3.1\] implies that the left and right global indices $`w_L=w_R`$ and the inclusion indices $`\lambda _L=\lambda _R`$ coincide separately.) Q.E.D.

Cor. 3.2 states that the $`X`$ part of statistics symmetry follows directly from the locality condition on the 2D extension. Locality also enters the proof of the $`Y`$ part, but suitable completeness conditions will be required in addition, cf. Cor. 3.8.

In order to discuss the intertwining relation for $`Y`$, we recall from Sect. 2 the product form of the total coupling matrix

$$Z=B_L^tZ^{\mathrm{max}}B_R,$$
$`(2.6)`$
due to the intermediate inclusion

$$A_LA_RA_L^{\mathrm{max}}A_R^{\mathrm{max}}B.$$
$`(2.2)`$
Here $`Z^{\mathrm{max}}`$ is the coupling matrix for the maximal observables, and $`B_L`$ and $`B_R`$ are the branching matrices. From Prop. 2.1 we know that the maximal chiral observables are each other’s relative commutants, and in fact are distingushed by this property. Prop. 4.1 below will tell us that the sets of sectors of $`A_L^{\mathrm{max}}`$ and $`A_R^{\mathrm{max}}`$ contributing to the coupling matrix (2.6) are both closed under fusion, and $`Z^{\mathrm{max}}`$ is a permutation matrix which induces an isomorphism of the fusion rules, and hence preserves the statistical dimensions. Since it also respects the statistics phases (Cor. 3.2), it intertwines the left and right statistics characters $`Y^{\mathrm{max}}`$ as well. In particular, $`Y_L^{\mathrm{max}}`$ is invertible if $`Y_R^{\mathrm{max}}`$ is, and the coupling matrix intertwines the ensuing left and right statistics representations.

###### Corollary 3.6

The coupling matrix of a local 2D conformal QFT with respect to its maximal chiral observables (or equivalently: every coupling matrix which is a permutation matrix) satisfies

$$Y_L^{\mathrm{max}}Z^{\mathrm{max}}=Z^{\mathrm{max}}Y_R^{\mathrm{max}},$$
(3.7)
hence statistics symmetry. If in addition both the left and right chiral statistics is nondegenerate, then the coupling matrix is a modular invariant with respect to the left and right statistics representations of $`SL(2,)`$.

In  conditions were found that the branching matrices intertwine the matrices $`Y`$ and $`Y^{\mathrm{max}}`$ up to a numerical factor This implies that the total coupling matrix $`Z=B_L^tZ^{\mathrm{max}}B_R`$ also interwines $`Y_L`$ with $`Y_R`$, i.e., $`Z`$ has statistics symmetry:

###### Proposition 3.7

\[2, Lemma 6.3\] Consider a local extension (of chiral QFT’s) $`AA^{\mathrm{max}}`$ with finite index $`\lambda `$. If $`\mathrm{\Delta }`$ is a closed system of DHR sectors of $`A`$, then its image $`\alpha ^0(\mathrm{\Delta })`$ under ambichiral induction is a closed system of DHR sectors of $`A^{\mathrm{max}}`$, and the branching matrix $`B`$ intertwines the matrices $`Y`$ and $`Y^{\mathrm{max}}`$ associated with the systems $`\mathrm{\Delta }`$ and $`\alpha ^0(\mathrm{\Delta })`$:

$$\frac{1}{\lambda }BY=Y^{\mathrm{max}}B.$$
(3.8)
“Ambichiral induction” is a map between closed systems of DHR endomorphisms, based on $`\alpha `$-induction. The latter is the natural prescription to extend DHR endomorphisms of a subtheory to an ambient theory, giving rise to soliton-type sectors in general. $`\alpha `$-induction was first considered by J. Roberts  in a cohomological problem, and its relevance for the local extension problem was discussed in . Its functorial properties where first elaborated by Xu  and by Böckenhauer and Evans . Due to nontrivial monodromies, there are in fact two prescriptions for $`\alpha `$-induction, and ambichiral induction is the intersection of the two sets of irreducible subsectors obtained by applying both prescriptions to the elements of $`\mathrm{\Delta }`$.

An entry of the branching matrix $`B`$ is by definition the multiplicity of an irreducible DHR sector of $`A`$ in the restriction of an irreducible DHR sector of $`A^{\mathrm{max}}`$. By “$`\alpha `$-$`\sigma `$-reciprocity” which holds for local extensions , this multiplicity equals the multiplicity of the DHR sector of $`A^{\mathrm{max}}`$ in the image of the sector of $`A`$ under either $`\alpha `$-induction. In particular, every DHR sector of $`A^{\mathrm{max}}`$ belongs to the ambichiral image of each sector of $`A`$ contained in its restriction.

###### Corollary 3.8

Consider the local 2D extension $`B`$ with coupling matrices $`Z`$ and $`Z^{\mathrm{max}}`$ with respect to the chiral observables $`A_LA_R`$ and $`A_L^{\mathrm{max}}A_R^{\mathrm{max}}`$, respectively. Let $`\mathrm{\Delta }_X`$ and $`\mathrm{\Delta }_X^{\mathrm{max}}`$ ($`X=L,R`$) be the sets of chiral DHR sectors contributing to the respective coupling matrices. If $`\mathrm{\Delta }_X`$ are both closed systems, and $`\mathrm{\Delta }_X^{\mathrm{max}}`$ both coincide with the images of $`\mathrm{\Delta }_X`$ under ambichiral induction (or, equivalently, with the preimage of $`\mathrm{\Delta }_X`$ under restriction), then the coupling matrix $`Z`$ satisfies statistics symmetry.

Proof: The equivalence of the two conditions on $`\mathrm{\Delta }_X^{\mathrm{max}}`$ follows from $`\alpha `$-$`\sigma `$-reciprocity and the obvious fact that $`\mathrm{\Delta }_X`$ is the image of $`\mathrm{\Delta }_X^{\mathrm{max}}`$ under restriction. According to Prop. 3.7, the branching matrices intertwine the statistics characters for the closed systems of sectors $`\mathrm{\Delta }_X`$ and $`\alpha ^0(\mathrm{\Delta }_X)`$, while according to Cor. 3.6, the permutation matrix $`Z^{\mathrm{max}}`$ intertwines the statistics characters for the closed systems $`\mathrm{\Delta }_L^{\mathrm{max}}`$ and $`\mathrm{\Delta }_R^{\mathrm{max}}`$. Thus, under the stated conditions, Cor. 3.6 and Prop. 3.7 show that the coupling matrix $`Z=B_L^tZ^{\mathrm{max}}B_R`$ intertwines the statistics characters for $`\mathrm{\Delta }_L`$ and $`\mathrm{\Delta }_R`$ with the stated numerical factors. Q.E.D.

This corollary is the strongest result one may expect for general heterotic theories, as a generalization of modular invariance implied by 2D locality. However, the conditions on the behavior of sectors under induction and restriction in the corollary (in order to apply the results of ) are not always satisfied.

Simple counter examples of perfectly local 2D extensions which violate the assumption and conclusion of Cor. 3.8 are given by

$$A_LA_RA_L^{\mathrm{max}}A_R^{\mathrm{max}}=B$$
(3.9)
where the chiral inclusions $`AA^{\mathrm{max}}`$ have subfactor depth larger than 2, such as the “conformal embedding” $`SU(2)_{10}Sp(5)_1`$ with partition function

$$𝒵=\chi _0^{\mathrm{max}}\chi _0^{\mathrm{max}}=(\chi _0+\chi _3)(\chi _0+\chi _3).$$
(3.10)
Only those sectors of $`A`$ contribute to the coupling matrix which are contained in the vacuum sector of $`A^{\mathrm{max}}`$, and these do not form a closed system unless the depth is 2. $`\alpha `$-induction on these sectors produces new DHR sectors of $`A^{\mathrm{max}}`$ which are not contained in the vacuum representation of $`B`$. Completing the systems of chiral sectors ensures the correct intertwining property for the branching matrices, but the coupling matrix $`Z^{\mathrm{max}}`$, now being a bijection between subsystems of the completed systems, no longer intertwines $`Y_L^{\mathrm{max}}`$ with $`Y_R^{\mathrm{max}}`$ for the completed systems.

I do not see, whether the coupling matrix satisfies any sensible intertwining property weaker than statistics symmetry in complete generality. A possible criterium to exclude models like the counter examples (3.10), and hopefully to enforce the intertwining property (3.5), could be that the local 2D theory $`B`$ does not possess nontrivial superselection sectors, but I have no proof that this condition indeed has the desired consequences.

Thus, we see that 2D locality comes close to imply the statistics symmetry (Def. 3.4) which generalizes modular invariance to general heterotic models and to models without proper modular transformation laws for the chiral Gibbs functionals. But counter examples are easily constructed.

Conversely, as mentioned in the introduction, there are accidental modular invariants which do not admit a corresponding local 2D extension of the chiral observables. Thus, we conclude that modular invariance and 2D locality are intimately related while neither can imply the other without suitable further input.

## 4 Canonical tensor product subfactors

Solving the operator identities (2.7) within the DHR category of the local net $`A`$ is equivalent to finding a Q-system $`(\rho _0,w,w_1)`$ for the local factor $`A(O_0)`$ such that $`\rho _0\mathrm{End}_{\mathrm{fin}}(A(O_0))`$ is the restriction of some DHR endomorphism of $`A`$ localized in $`O_0`$. The problem is thus of the type: Find all subfactors $`A_1`$ of a factor $`A`$ whose canonical endomorphisms $`\rho `$ decompose into irreducibles from a given system of sectors of $`A`$. In this form it is mathematically well-posed with any purely infinite factor $`A`$ and any given system of sectors $`\mathrm{\Delta }\mathrm{End}_{\mathrm{fin}}(A)`$. To impose also the eigenvalue condition (2.8), one has to assume the system of sectors to be braided.

There is no general solution to this problem. But there are some partial results which relate to the specific tensor product structure. We call a subfactor of the form $`ACB`$ a canonical tensor product subfactor (CTPS)  if its dual canonical endomorphism $`\rho \mathrm{End}_{\mathrm{fin}}(AC)`$ decomposes into irreducibles as

$$\rho \underset{ij}{}Z_{ij}\alpha _i\gamma _j,$$
(4.1)
with $`\alpha _i\mathrm{End}(A)`$ and $`\gamma _j\mathrm{End}(C)`$.

The embeddings $`A_LA_RB`$ of Sect. 3 share this structure. The coupling matrix $`Z`$ of a CTPS is again in general rectangular. It has nonnegative integer entries, and $`Z_{00}=1`$ if and only if the CTPS is irreducible. We shall consider The subfactor classification problem: Find all irreducible canonical tensor product subfactors $`ACB`$ with $`\alpha _i`$ and $`\gamma _j`$ in (4.1) belonging to given systems of sectors of the given factors $`A`$ and $`C`$, respectively. We have seen in Sect. 2 that the left and right maximal chiral observables are each other’s relative commutants within the 2D theory. Therefore, the following general result, formulated in the broader framework of subfactors, is of interest.

###### Proposition 4.1

 Let $`ACB`$ be a CTPS with dual canonical endomorphism as in (4.1). Then the following are equivalent.

(i) $`\text{1}\text{l}C`$ is the relative commutant of $`A\text{1}\text{l}`$ in $`B`$, and vice versa. (This property is called “normality”).

(ii) $`Z_{0j}=\delta _{0j}`$ and $`Z_{i0}=\delta _{i0}`$.

(iii) The sectors $`\alpha _i`$ of $`A`$ and the sectors $`\gamma _j`$ of $`C`$ contributing to (4.1) are both closed under conjugation and fusion. There is a bijection between them which preserves the fusion rules, and the coupling matrix is the permutation matrix for this bijection.

It is not clear whether every CTPS $`ACB`$ has an intermediate normal CTPS $`\widehat{A}\widehat{C}B`$ as in Prop. 4.1. Presumably, this is not the case in general. The results in  on the tensor product position of chiral observables within a 2D conformal QFT, however, ensure the existence of a unique normal intermediate subfactor, corresponding to the maximal observables,

$$A_LA_RA_L^{\mathrm{max}}A_R^{\mathrm{max}}B.$$
$`(2.2)`$
The proposition, when applied to canonical DHR triples, thus splits the local classification problem into two independent parts: classification of chiral local extensions $`AA^{\mathrm{max}}`$, and classification of normal canonical DHR triples with $`Z^{\mathrm{max}}`$ an isomorphism of the fusion rules of $`A_L^{\mathrm{max}}`$ and $`A_R^{\mathrm{max}}`$.

The proposition also implies that the coupling matrix (2.6) for a local 2D extension is of block form (1.4) as for modular invariants. (Note that in the heterotic case a distinction between “Type I” and “Type II” is meaningless.)

The CTPS classification problem can again be formulated algebraically in terms of Q-systems for $`AC`$ satisfying (2.7) with $`\rho `$ of the form (4.1). We cannot solve this problem systematically, but there are systematic prescriptions for the construction of Q-systems for CTPS’s. In this way, the following Props. 4.2 and 4.3 were obtained, which are mainly relevant for the associated existence problem.

###### Proposition 4.2

 Let $`A`$ be a purely infinite factor, and $`\mathrm{\Delta }\mathrm{End}_{\mathrm{fin}}(A)`$ a finite closed system of irreducible endomorphisms $`\sigma `$ with finite index. Then there is a subfactor $`AA^{\mathrm{opp}}B`$ with dual canonical endomorphism

$$\rho \underset{\sigma \mathrm{\Delta }}{}\sigma \sigma ^{\mathrm{opp}}.$$
(4.2)
If the system $`\mathrm{\Delta }`$ is braided, then the eigenvalue condition (2.8) is also satisfied.

The result has been generalized to factors of type II and to infinite systems $`\mathrm{\Delta }`$ by Masuda , who also showed that the resulting subfactor is isomorphic to the asymptotic subfactor associated with the inclusion $`\rho _\mathrm{\Delta }(A)A`$ where $`\rho _\mathrm{\Delta }`$ is the direct sum of all $`\alpha _i\mathrm{\Delta }`$. Izumi has shown how to compute the complete structure of these subfactors .

The coupling matrix in Prop. 4.2 is the diagonal unit matrix for the system $`\mathrm{\Delta }`$. In chiral conformal QFT on the circle, $`A^{\mathrm{opp}}=A(I)^{\mathrm{opp}}`$ is naturally isomorphic to $`A(I)^{}=A(I^{})`$, and the latter is Möbius conjugate to $`A(I)=A`$. Under these identifications, the opposite $`\sigma ^{\mathrm{opp}}`$ of a DHR endomorphism $`\sigma `$ belongs to the charge conjugate sector $`\overline{\sigma }`$ . Hence, in CQFT eq. (4.2) corresponds to a canonical DHR triple for $`A_LA_R`$ with coupling matrix $`Z=C`$, the charge conjugation matrix.

Applied to the existence problem for a given coupling matrix, or modular invariant, the proposition thus states that the conjugate diagonal matrix $`Z=C`$ always corresponds to a local 2D theory. By choosing irreducible subfactors $`A_\nu A`$ ($`\nu =1,2`$), one obtains an abundance of CTPS’s $`A_1A_2^{\mathrm{opp}}B`$ with coupling matrix in block form as with Type I modular invariants. The corresponding families of sectors of $`A_\nu `$ (cf. Sect. 1) are the restrictions of $`\sigma \mathrm{End}_{\mathrm{DHR}}(A)`$ to $`A_\nu `$.

The following result is an important generalization, by which local 2D conformal QFT’s can be associated with numerous other (also Type II) modular invariants.

###### Proposition 4.3

 Let $`A_\nu M`$ ($`\nu =1,2`$) be two subfactors of finite index, $`\mathrm{\Delta }_\nu \mathrm{End}_{\mathrm{fin}}(A_\nu )`$ two finite closed systems of (inequivalent irreducible) endomorphisms. For a pair of inductions $`\widehat{}`$ (see below) of $`\mathrm{\Delta }_\nu `$ put

$$Z_{\sigma ,\tau }=dimHom(\widehat{\sigma },\widehat{\tau })_M(\sigma \mathrm{\Delta }_1,\tau \mathrm{\Delta }_2).$$
(4.3)
Then there is a CTPS $`A_1A_2^{\mathrm{opp}}B`$ with dual canonical endomorphism

$$\rho \underset{\sigma \mathrm{\Delta }_1,\tau \mathrm{\Delta }_2}{}Z_{\sigma ,\tau }\sigma \tau ^{\mathrm{opp}}.$$
(4.4)
(An “induction” $`\widehat{}`$ assigns to each $`\sigma \mathrm{\Delta }`$ an endomorphism $`\widehat{\sigma }\mathrm{End}_{\mathrm{fin}}(M)`$ in a functorial manner: $`\widehat{\sigma }`$ extends $`\sigma `$, i.e., $`\widehat{\sigma }|_A=\sigma `$, and intertwiners between products of $`\sigma _i`$ are intertwiners for products of $`\widehat{\sigma }_i`$ as well, i.e., $`Hom(\sigma _1,\sigma _2\sigma _3)_AHom(\widehat{\sigma }_1,\widehat{\sigma }_2\widehat{\sigma }_3)_M`$.)

If furthermore the systems $`\mathrm{\Delta }_\nu `$ are braided, and the braidings fulfill a naturality condition with respect to $`Hom(\widehat{\sigma },\widehat{\tau })_M`$, then the CTPS also satifies the eigenvalue condition (2.8).

Let $`A_1A_2`$ be local algebras of chiral observables, $`\mathrm{\Delta }_1\mathrm{\Delta }_2`$ subsystems of their DHR endomorphisms, and assume that the dual canonical endomorphisms for the subfactors $`A_\nu M`$ are also DHR endomorphisms (these subfactors need not describe local chiral extensions). Then $`\alpha `$-induction (cf. Sect. 3) is applicable to $`\mathrm{\Delta }_\nu `$, and the assumptions of Prop. 4.3 are fulfilled with the two opposite prescriptions for $`\alpha `$-induction. It was shown in  that the corresponding coupling matrix (4.3) has statistics symmetry. In fact, many thermodynamical modular invariants can be obtained this way. For these modular invariants, Prop. 4.3 thus proves the existence of an associated local 2D conformal QFT.

The statement of Prop. 4.3 is, however, not restricted to $`\alpha `$-induction, and therefore produces a larger class of CTPS’s than appearing in 2D conformal QFT. On the other hand, uniqueness of the subfactors in Props. 4.2 and 4.3 is not claimed. There may well be inequivalent CTPS’s with the same dual canonical endomorphism, but with inequivalent Q-systems.

## Conclusions

I have discussed the interrelations between several classification problems arising in mathematics and physics with various applications and interpretations: modular invariants, local 2D conformal QFT, and canonical tensor product subfactors. They all have some aspects in common (notably a coupling matrix), but the specific requirements imposed on the coupling matrix depend on the perspective. Progress in any of these classification problems will have a bearing on the related ones.

## Acknowledgments

I thank J. Böckenhauer, S. Carpi and A. Ocneanu for numerous discussions, and J. Mund for a critical reading of the manuscript.


text:
# Detecting Electronic States at Stacking Faults in Magnetic Thin Films by Tunneling Spectroscopy

\[

## Abstract

Co islands grown on Cu(111) with a stacking fault at the interface present a conductance in the empty electronic states larger than the Co islands that follow the stacking sequence of the Cu substrate. Electrons can be more easily injected into these faulted interfaces, providing a way to enhance transmission in future spintronic devices. The electronic states associated to the stacking fault are visualized by tunneling spectroscopy and its origin is identified by band structure calculations.

\]

The new field of spin electronics or ”spintronics” refers to electronic devices in which operation the electron spin is just as important as its charge. For example, the two-component intrinsic nature of spintronic devices might allow quantum computing in the solid state. Recently an increasing number of devices that exploit spin-polarized transport (reading heads, sensors, magnetic random access memories, metal base or semiconductor field-effect transistors) have been proposed or built . Some of them take advantage of physical effects, such as the Giant Magnetoresistence (GMR)  or the Tunneling Magnetoresistence (TMR) , which depend on the spin-dependent flow of electrons with energies at the Fermi level. Others, such as the spin-valve transistor (SVT) , rely on the ballistic transport of hot electrons with energies 0.5-2 eV above the Fermi level.

All these devices contain ferromagnetic/non ferromagnetic interfaces. For instance, the base region of the first spin transistors is formed by a Co/Cu multilayer . The efficient transport of electrons across these Co/Cu interfaces is crucial to the behavior of the device. In fact, a severe drawback from the reported spin transistors is the extremely low transmission of electrons with 0.5-2 eV above the Fermi level, that result in collector currents ranging from 0.05$`\%`$  to 0.004$`\%`$  of the emitter current.

We report in this Letter an experimental method to characterize locally the transport of electrons at Co/Cu (111) interfaces based on Scanning Tunneling Spectroscopy (STS). The method allows us to identify the electronic states related to certain structural arrangement, namely a stacking fault at the Co/Cu interface, that enhance the transmission of electrons in the range 0.5-1.5 eV above the Fermi level. The origin of the electronic states is traced with the help of the calculated band structure. These results suggest a way to manipulate the structure of these layered structures that might result in further controlled enhancement of the hot electron transport via properly tuned electronic states.

The experiments were carried out in a UHV chamber with a home made STM, a rear-view LEED optics and Ultraviolet Photoelectron Spectroscopy (UPS). The Cu(111) substrate was electrochemically polished, sputter-annealed (500 eV, 800 K) for 5 minutes and cooled to 300 K. The STM images (Fig. 1(a)) show straight monoatomic steps and no traces of contaminants. The Co film was deposited at room temperature from an electron bombardment source with an evaporation rate of 0.4 ML per minute. The STM tips were made of polycrystalline W wire electrochemically etched. In order to perform the spectroscopic measurements the tip was cleaned in situ by field emission as described elsewhere .

Figure 1(b) shows a topographic z(x,y) image of the surface after evaporation of 0.4 ML of Co at room temperature on Cu(111). In agreement with previous reports , there are islands of bilayer (4.2 $`\mathrm{\AA }`$) height over the Cu(111) surface, which contain the deposited Co. Recently it has been proposed that the islands are, in fact, three Cobalt layers deep, with the third layer embedded within the Cu surface layer , as schematically depicted in Fig. 1(c). The islands have triangular shape with two different orientations, but, otherwise they appear identical in topographic images. It was suggested  that the shape and orientation of the Co islands could be rationalized by considering that they nucleate respectively on the two different threefold absorption sites of the surface as shown in the Fig. 1(c) and that one type of compact step from the two possible on Cu(111) surfaces, is kinetically favored. This would imply that one of the orientations contains a stacking fault at the interface. Although at this low coverage, diffraction techniques lack enough spatial sensitivity to decide it, a recent quantitative LEED study for a complete bilayer of Co/Cu(111)  concludes that 15$`\%`$ of the Co layer presents a stacking-fault at the interface, while the rest of the bilayer follows the FCC stacking sequence of the substrate. Accordingly, the minority islands (pointing to the right in the Figure 1b) would form a twin FCC structure and have a stacking-fault (faulted islands), while the majority islands (pointing to the left) would simply continue the FCC arrangement of the Cu substrate (unfaulted islands).

The lower panel of Fig. 2 shows two differential tunneling conductance images at different bias voltage, sampling the occupied (Fig. 2(b)) and empty electronic states of the sample (Fig 2(c)), respectively. The spectroscopic images have been measured simultaneously with the constant-current topograph shown in Fig. 2(a). From the images is clear that the tunneling conductance for both type of islands is the same at negative sample bias voltage, while it is clearly different at positive sample bias voltage, with the faulted islands pointing to the right showing larger conductance.

I-V curves were recorded on top of each type of islands to get a more detailed information about such a prominent spectroscopic feature. The experimental procedure was as follows. First an I-V curve was measured on the substrate to verify that the tip was clean, stable and reproduced the spectrum of the well known surface state of Cu(111) . Then we recorded I-V curves on top of one type of Co island, checked that the tip did not change by recording another spectrum on clean Cu(111) (between the islands) and afterwards we measured on the other type of Co island. In this way, differences in the spectra can be assigned to changes in the electronic structure of the islands and not to uncontrolled changes in the tip structure that often produce localized electronic states in the tip apex which show up in the I-V curves . Figure 3(a) shows the characteristic surface state peak of clean Cu(111) at -0.4 V on the clean patches of the surface and a rather featureless tunneling spectra on both types of Co islands. The spectra on the islands are identical for negative sample bias (occupied states) but different for positive sample bias (empty states). In particular the minority (faulted) islands present higher conductance for positive bias voltage in agreement with Fig. 2.

In order to verify if a fault in the stacking sequence can provoke such a dramatic change in the tunneling conductance of the islands, band structure calculations were carried out using a simple tight-binding formalism. In our theoretical framework, islands are modeled by a laterally-infinite triple overlayer of Co joined to a 20-layer Cu(111) film. This is reasonable since the lateral size of the islands is large (100 $`\mathrm{\AA }`$) and the spectra are taken in the center of the islands. Hopping tight-binding elements for the Cu-Cu and Co-Co bonds are taken from Ref.  whereas we approximate the hopping Cu-Co by the average of Cu-Cu and Co-Co interactions . For the Co-Co interactions we have used the spin-polarized parameters. We have not included atomic rearrangement in our calculations: this effect is known to be small in metallic systems where atomic density and local environment are preserved in the presence of a stacking-fault. We have calculated the band structure of the slab for two different kinds of stacking sequence of the cobalt overlayer (ABCabc and ABCacb). As the energy levels and hopping elements are exactly the same, the structural arrangement is therefore the only difference between the two cases.

The results of our calculation are shown in Fig. 3(b) and 3(c), where the band structure of the slab is projected on the surface Brillouin Zone and displayed along the $`\overline{\mathrm{\Gamma }}\overline{\mathrm{M}}`$ direction for the two kind of stacking sequences: unfaulted in (b) and faulted with the fault located between the first and second Co layers in (c). In the $`\overline{\mathrm{\Gamma }}\overline{\mathrm{K}}`$ direction the results of our calculation are similar (not shown). First it is interesting to point out that states that change depending on the stacking sequence appear within the Cu(111) gap region . Above the Fermi level (located at E=0 in the figures), the band structure of the slab is governed by six bands that have mainly $`d_{xz}`$ and $`d_{yz}`$ character ($`z`$ is normal to the surface). The bands 5 and 6 have very low amplitude at the surface. Bands 1 to 4, on the contrary, have strong weight at the surface and are sensitive to the presence of a stacking-fault in the Co-trilayer. The stacking fault breaks the symmetry in the xy-plane and the resulting different hybridization between the $`d_{xz}d_{yz}`$ orbitals of the Co layer (that are effectively decoupled of the Cu(111) bulk states) changes the dispersion relation of these bands and provokes the splitting of them at the $`\mathrm{\Gamma }`$ point as seen in Fig. 3. This distinct dispersion with parallel momentum is a signal of a different spatial distribution of the electronic states associated with these bands in the two island orientations. For the faulted islands the first four bands are remarkably flatter which implies that the corresponding wavefunctions are more delocalized in the z-direction (and then extending more into vacuum) that their counterparts in the unfaulted islands. As a way of example, the Local Density of States (LDOS) at 5$`\mathrm{\AA }`$ above the surface associated with bands 3-4 at $`\mathrm{\Gamma }`$ point is 1.5 times greater in the faulted islands than in the unfaulted ones. Then, it is expected to obtain larger tunneling probabilities and hence larger conductance when the tip is placed above a faulted island that when it is above an unfaulted one. And this, over a large energy range due to the splitting of the bands.

These results indicate that the structural arrangement right at Co/Cu(111) interfaces determines the electronic states and the conductance across such interfaces. This opens the possibility to enhance hot-electron transport across Co/Cu multilayers by properly engineering the geometric and electronic structure of the Co layers.

In order to explore this possibility, we take advantage of features that develop spontaneously during the growth of Co on Cu(111). Although the majority islands of Co continue the FCC stacking sequence of the Cu substrate upon further Co deposition, the film quickly starts to adopt the HCP, bulk-like structure . In effect, Co atoms in the third layer on choose between the two threefold adsorption sites with almost equal probability giving rise to a pyramidal-shaped morphology , with pyramids presenting the FCC or HCP stacking sequence as deduced from surface X-ray diffraction data . We show below that their different electronic structure can be locally identified by STS.

For tips showing a strong Cu(111) surface state band-edge, only two predominant types of spectra were observed at different points on 6 ML thick Co films. These are shown in Fig. 4(a) and (b). Similarly to the initial islands, the conductance corresponding to the occupied states is almost identical, but clear differences are seen in the empty states. In panels (c) and (d) of the same figure, we present the calculated total LDOS around $`\overline{\mathrm{\Gamma }}`$ for a Cobalt film 6 ML thick with FCC and HCP stacking sequences, respectively, at different distances from the surface. By simply comparing Figs. 4c-d with Figs. 4a-b, we can conclude that pyramids showing spectra like (a) follow a FCC stacking whereas spectra like (b) are linked to HCP stacking. Noting that the FCC phase shows a larger LDOS than the HCP phase, we could suggest that varying growth conditions (e.g. the use of surfactants, coevaporation or pulsed laser deposition) that could stabilized the FCC rather than the HCP phase of Co might yield new ways to enhance the transmission in Co/Cu multilayers.

The physical origin of the differences between the electronic structure of both stacking sequences is the same than for the thinner islands. When the stacking sequence is FCC, bands associated to dxz-dyz orbitals of the Co layer are degenerated at the $`\mathrm{\Gamma }`$ point in a way very much similar to the case of unfaulted islands (see Fig. 3b). Hence a peak in the LDOS at 0.5 eV above Fermi level is expected (see Fig. 4c). However when the stacking sequence is HCP, the different hybridization of those orbitals provokes the opening of a gap at the $`\mathrm{\Gamma }`$ point also in accordance of the case of faulted islands (see Fig. 3c). Therefore a LDOS with two peaks located below and above 0.5 eV is obtained as seen in Fig. 4d. The agreement between the experimental data and the calculated density of states is remarkable. Even the relative intensity between the FCC and HCP films in the calculations and experiments is conserved.

In conclusion, we have found that the differential tunneling conductance is higher on Cobalt islands grown on Cu(111) that have a stacking fault at the interface than on islands that continue the FCC-stacking of the substrate. Using a simple theoretical model, in which the stacking sequence is the only difference between both type of islands, we have identified the electronic states responsible for the enhanced conductance. These results open a possibility to enhanced the transmission of hot electrons across magnetic/non magnetic interfaces by properly tuning the geometric and electronic structure of these artificial materials.

This work has been financed by grants MAT98-C04-02 and PB97-0031.


text:
# Critical behaviour of the two-dimensional Ising susceptibility

## I Introduction

The two-dimensional Ising model has been extremely useful as a testing ground for new theoretical ideas and methods in the study of phase transitions and critical phenomena. Our present understanding is the result of a series of dramatic developments spanning more than half a century, starting with Onsager’s exact computation of the free energy Onsager44 , followed by Yang’s derivation of the spontaneous magnetization Yang52  and by the work of many researchers on the correlation functions, including Toeplitz determinantal formulae MontrollPottsWard63 , exact expressions for their behaviour at large separation WMTB76 , and nonlinear partial difference equations for their efficient computation McCoyWu80 ; Perk80 ; JimboMiwa80 , to mention only those results which are used in the present work. All results above apply to the zero-field case. While an exact expression for the susceptibility as the sum of two-point correlation functions over all separations WMTB76  exists, a useful closed form expression does not. Moreover, as we discuss, there are strong indications that the susceptibility has a natural boundary in the complex plane GuttmannEnting96 ; Nickel99 , a feature which rules out any expression in terms of the “standard” functions of mathematical physics.

Nevertheless, it is desirable to obtain as detailed information about the susceptibility as possible, not only because of its physical importance, but also because of the significant role it plays in ideas about scaling and the renormalization group. In the vicinity of the ferromagnetic critical point at temperature $`T=T_c`$, the susceptibility exhibits a singularity of the form

$$\beta ^1\chi _\pm =C_{0_\pm }(2K_c\sqrt{2})^{7/4}|\tau |^{7/4}F_\pm (\tau )+B(\tau ).$$
(1)
Here $`\beta =(k_BT)^1`$, $`\tau =\frac{1}{2}(s^1s)`$, $`s=\mathrm{sinh}2K`$ and $`2K_c=\mathrm{ln}(1+\sqrt{2})`$ with $`K=\beta J`$ the conventional Ising model coupling constant. The scaling-amplitude functions $`F_\pm (\tau )`$ are normalized to unity at $`\tau =0.`$ As a consequence of the exact knowledge of the long-range correlations, the coefficients $`C_{0_\pm }`$ were calculated exactly BarouchMcCoyWu73  in terms of the solution of a Painlevé III equation. Additionally, the leading behaviour of both $`F_\pm (\tau )`$ was computed to be $`1+\frac{1}{2}\tau `$. The antiferromagnetic susceptibility, on the other hand, is dominated by the short-distance correlation functions and has leading singularity $`(\text{const}\times \tau \mathrm{ln}|\tau |)`$. Such short-distance “background” terms are present as well in the ferromagnetic susceptibility and are denoted by $`B(\tau )`$ in (1). The leading amplitudes of the analytic and singular parts of $`B(\tau )`$ were computed for a general wavevector dependent susceptibility in KongAuYangPerk86a ; Kong87 .

An analysis GartenhausMcCullough88  of a 51 term high-temperature series by means of differential approximants yielded two further correction terms in the scaling-amplitude function $`F_+`$, with numerical amplitudes close to rational values, $`\frac{5}{8}\tau ^2+\frac{3}{16}\tau ^3`$, and confirmed that the same scaling-amplitude function is numerically consistent with the first 11 terms in the low-temperature expansion. These results agreed with the prediction AharonyFisher80  that the corrections to scaling are entirely due to the nonlinearity of the scaling fields and not to the presence of irrelevant operators AharonyFisher80 . However, a recent analysis of 115 term high- and low-temperature series Nickel00  showed that this prediction appears to break down in the amplitude of $`\tau ^4`$.

The study reported in this letter substantially improves on all the above results. We extend the methods of KongAuYangPerk86a ; Kong87  to compute both antiferromagnetic and ferromagnetic background amplitudes on the isotropic lattice to $`\mathrm{O}(\tau ^{14}(\mathrm{ln}|\tau |)^3)`$. All such terms are seen to be of the form $`\tau ^p(\mathrm{ln}|\tau |)^q`$ with $`pq^2`$. We simultaneously compute high-temperature series to order 323 and low-temperature series to order 646 in 123 hours on a 500MHz DEC Alpha with 21164 processor running Maple$`^{\text{TM}}`$ V version 5.1.

We analyze these series by two independent methods, making use of the computed background amplitudes and the known complex singularity structure Nickel99 ; Nickel00  to obtain the scaling-amplitude functions $`F_\pm `$ to $`\mathrm{O}(\tau ^{14})`$.

Several important conclusions can be drawn from our results. Firstly, only pure integer powers of $`\tau `$ enter the scaling-amplitude functions and no logarithmic terms are present. Secondly, the high- and low-temperature scaling-amplitude functions are not equal to each other. The amplitudes start to differ at $`\mathrm{O}(\tau ^6)`$. Thirdly, the amplitudes of $`\tau ^4`$ and $`\tau ^5`$, which are clearly rational, are not those predicted by simple two-variable scaling AharonyFisher80 . We surmise that at least two irrelevant operators must be invoked to account for the above results—one entering at $`\tau ^4`$, the other at $`\tau ^6`$.

Further remarks on the scaling implications of our work can be found in section V while the remainder of the letter will outline the methods by which the ferromagnetic results were obtained. A fuller account, including details of the antiferromagnetic singularity, will appear elsewhere.

## II Singularity structure and natural boundary

It was argued in GuttmannEnting96  that on the anisotropic lattice, the contribution to the susceptibility of the high-temperature graphs with $`2N`$ vertical bonds contains more and more poles as $`N`$ increases, and that in the limit $`N\mathrm{}`$ these poles form a dense set in the complex plane. In Nickel99  it was shown that in the expansion of the susceptibility in $`j`$-particle contributions WMTB76

$$\beta ^1\chi =\{\begin{array}{cc}_{j\text{ odd}}\chi ^{(j)}\hfill & T>T_c,\hfill \\ _{j\text{ even}}\chi ^{(j)}\hfill & T<T_c,\hfill \end{array}$$
(2)
the higher-particle components give rise to an ever increasing number of singularities that appear to form a dense set on the circle $`|s|=1`$. In fact, the two phenomena are precisely correlated, with the former being the highly anisotropic limit, and the latter the isotropic limit, of the set of singularities for the generic anisotropic model. These occur at

$`\mathrm{cosh}(2K)\mathrm{cosh}(2K^{})\mathrm{sinh}(2K)\mathrm{cos}{\displaystyle \frac{2\pi m}{j}}`$
$`\mathrm{sinh}(2K^{})\mathrm{cos}{\displaystyle \frac{2\pi m^{}}{j}}=0`$ (3)
with $`m,m^{}=1,2,\mathrm{}j,`$ and $`K,K^{}=\beta J_x,\beta J_y.`$ It will be noted that the left-hand side of (II) is the denominator in the Onsager integral for the free-energy and thus we find the (to us) surprising result that the singularity of $`\chi ^{(j)}`$, a property of the Ising model in a magnetic field, is intimately connected with a property in zero field. Barring unexpected cancellation (and we have evidence against this) in the $`N\mathrm{}`$ limit, we believe that this set forms a natural boundary.

The existence of a natural boundary has strong implications for our series analysis. In the $`\tau `$ plane, the boundary is formed on the imaginary axis by the logarithmic branch cuts coming from the singularities of Nickel99 ; Nickel00 . Summing the contributions of the discontinuities across these cuts gives $`\text{Disc}(\beta ^1\chi )\mathrm{exp}(39.76/𝒯^2)`$ to leading order, where $`\tau =i𝒯`$ is a point on the cut. Assuming that the contribution of the physical singularity at $`\tau =0`$ is additive, we expect that the coefficient of $`\tau ^p`$ in the limit $`p\mathrm{}`$ in the $`\tau `$-expansion of the susceptibility will grow as $`\mathrm{\Gamma }(p/2)/a^{p/2}`$ where $`a=39.76`$. This effect only becomes appreciable at order $`p2a`$ and is too small to be seen in the terms we have. However it has the implication that the $`\tau `$-expansion of $`\chi `$ can be at best asymptotic and not analytic. Whether this non-analyticity comes from the long-distance or the short-distance part, or a combination of the two, has not been determined.

We note that the existence of a dense set of singularities also implies that the susceptibility cannot be a member of the class of functions called $`𝒟`$-finite, that is, solutions to linear differential equations with polynomial coefficients. Nevertheless, it can be shown from the integral expressions for the $`\chi ^{(j)}`$ that they individually are $`𝒟`$-finite (also called holonomic) Guttmann00 . This phenomenon is related to that of perturbative expansions in quantum field theory, where any individual Feynman diagram is holonomic whereas the summed series may not be KashiwaraKawai77 .

## III Computation of short-distance amplitudes and high- and low-temperature series

The essential tool for the computation of both the background amplitudes and the high- and low-temperature series coefficients is the set of nonlinear partial difference equations for the two-point correlation functions, $`C(m,n)=\sigma _{00}\sigma _{mn}`$, given in Perk80 . These completely determine all the off-diagonal two-point functions once the diagonal ones ($`m=n`$) are given. The latter can be computed either by means of an independent set of difference equations JimboMiwa80  or, as we have done here, directly from the Toeplitz determinant expressions. The susceptibility, $`\beta ^1\chi =C(m,n)\sigma _{00}^2`$, is computed by successively adding the contributions of pairs of square shells $`C_N=C(m,n)`$ with $`|m|+|n|=2N`$ and $`|m|+|n|=2N+1`$.

The implementation of the difference equations to obtain high- and low-temperature expansions is straightforward using the multiple precision integer arithmetic capabilities of Maple$`^{\text{TM}}`$ or Mathematica$`^{\text{TM}},`$ and the time complexity is no worse than $`\mathrm{O}(N^6)`$.

The key to computing the short-distance background amplitudes is to obtain expansions of the partial sums $`S_N=_{n=0}^NC_n`$ in $`\tau `$ directly and to identify which terms in the series contribute to the short-distance part and which to the long-distance part. A combination of analytic work and numerical fitting leads us to a conjecture for the short-distance expansion of the shell sums, namely

$$\sqrt{s}C_N=N^{3/4}\underset{p=0}{\overset{\mathrm{}}{}}(\mathrm{ln}|N\tau |)^p(N\tau )^{p^2}A_N^{(p)}$$
(4)
where the $`A_N^{(p)}`$ are Taylor series in $`\tau `$ with coefficients that are asymptotic Laurent series in $`N^1;`$ the highest power of $`N`$ multiplying $`\tau ^q`$ in $`A_N^{(p)}`$ is $`N^q.`$ The partial sums $`S_N`$ are

$$\sqrt{s}S_N=\underset{n=0}{\overset{N}{}}C_n=\underset{p=q^2}{}\underset{q=0}{}R_N^{(p,q)}\tau ^p(\mathrm{ln}|\tau |)^q$$
(5)
with $`R_N^{(p,q)}`$ functions of $`N`$ only. Asymptotically, for large $`N`$, $`R_N^{(p,q)}`$ is a sum of powers $`N^{7/4+p^{}},`$ with possible multiplicative $`\mathrm{ln}(N)`$ corrections, plus a constant $`b^{(p,q)}`$ which arises from the small $`n`$ terms in the sum (5) where the asymptotic expressions are not valid and sum and integral are not synonymous. The $`p^{}`$ are integers $`p^{}p`$.

We must assume that (5) remains valid up to $`N`$ of the order $`1/\tau `$ where it can, in principle, be matched term by term to a large distance expansion that properly describes the roughly exponential $`\mathrm{exp}(N\tau )`$ decay of correlations as $`N\mathrm{}.`$ Explicit matching formed the basis of the previous calculations of terms in the short-distance $`\chi `$ (cf. KongAuYangPerk86a ; Kong87 ) but this becomes extremely cumbersome at higher order. Here we argue that the exponential decay implies a cutoff on $`N`$ that is proportional to $`1/\tau `$ and that we can identify the temperature behaviour of terms in $`S_N`$ in eqn. (5) by the replacement $`N1/\tau .`$ All terms whose variation is as a fractional power of $`\tau `$, with possibly logarithmic multipliers, are discarded as assumed contributions to the long-distance part of $`\chi .`$ Clearly all that remains is the constant part of $`R_N^{(p,q)}`$, namely $`b^{(p,q)}`$, and this is extracted by numerical fitting to give

$$\sqrt{s}B=\underset{p=q^2}{}\underset{q=0}{}b^{(p,q)}\tau ^p(\mathrm{ln}|\tau |)^q$$
(6)
for the short-distance part of $`\chi `$ in eqn. (1). The coefficients $`b^{(p,q)}`$ must be determined to very high accuracy to be useful for the subtraction procedure described in the next section; the complete list for $`p<15`$ will be given elsewhere. The result $`pq^2`$ we call the fermionic constraint since it can be traced back to the Toeplitz determinant that led to the correlations of the form in eqn. (4).

## IV Scaling amplitudes

The contribution of the short-distance terms may now be subtracted from the high- and low-temperature series, leaving the long-distance part, from which the scaling amplitudes may be computed using any of a variety of series analysis techniques. Such analysis is vastly simplified by the observation that there are no logarithmic or non-integer power contributions to the scaling-amplitude functions $`F_\pm `$.

To show this, independently of any fitting procedure, we have noted that any contribution to $`F_\pm `$ which is not a positive integer power of $`\tau `$ would manifest itself in the high order series coefficients of the scaled susceptibility, $`(1s^{\pm 4})^{1/4}\chi _\pm `$. The $`1+\tau /2`$ terms in $`F_\pm `$, as poles in the scaled susceptibility, also contribute but as their amplitudes are known to high precision, they can be subtracted. The residual coefficients are comparable in magnitude to those expected from the first neglected short-distance term which enters at $`\tau ^{15}.`$ We may place limits on the size of the amplitudes of any putative non-analytic terms in the scaling-amplitude functions. For example, for terms of the form $`A_p\tau ^p\mathrm{ln}|\tau |`$, the bounds,

$`|A_p|`$ $`<`$ $`10^{35}300^p/\mathrm{\Gamma }(p1),\text{ }T>T_c,`$ (7)
$`|A_p|`$ $`<`$ $`10^{37}600^p/\mathrm{\Gamma }(p1),\text{ }T<T_c,`$ (8)
reasonably exclude all $`p`$ less than about $`15`$.

On purely numerical grounds, the absence of logarithmic corrections is surprising since it implies the cancellation of the many logarithmic multipliers in the scaling terms we discarded in the previous section. On the other hand, the absence of logarithms appears to be a requirement of the combination of the fermionic constraint $`pq^2`$ in (6) and renormalization-group scaling as discussed in the next section.

To compute the amplitudes of the integer powers of $`\tau `$ in the scaling-amplitude functions $`F_\pm `$, we have carried out two independent analyses, one in the $`s`$-plane, the other in the $`v`$-plane, where $`v=\mathrm{tanh}K`$ is the conventional high-temperature variable. The natural boundary singularities at $`|s|=1`$ are mapped to two circles, $`|v\pm 1|=\sqrt{2}`$. As they are farther from the origin than the ferromagnetic and antiferromagnetic singularities at $`v=\pm (\sqrt{2}1)`$ their amplitudes are exponentially damped and may be neglected in the analysis. The $`s`$-plane analysis must take account of these singularities explicitly. The two analyses are in complete agreement.

We find numerically that the scaling-amplitude functions multiplied by $`\sqrt{s}`$ appear to be even functions of $`\tau `$, the amplitudes of the odd terms being comparable in magnitude to the uncertainties in the even amplitudes. The rational amplitudes of $`\tau ^2`$ and $`\tau ^4`$ below we conjecture to be exact, and these values were fixed in the final fitting. The results, with uncertainty only in the final digits, are

$`\sqrt{s}F_+`$ $`=1+\tau ^2/2\tau ^4/120.1235292285752086663\tau ^6`$
$`+0.136610949809095\tau ^80.13043897213\tau ^{10}`$
$`+0.1215129\tau ^{12}0.113\tau ^{14}+\mathrm{O}(\tau ^{15}),`$
$`\sqrt{s}F_{}`$ $`=1+\tau ^2/2\tau ^4/12`$
$`6.321306840495936623067\tau ^6`$
$`+6.25199747046024329\tau ^85.6896599756180\tau ^{10}`$
$`+5.142218271\tau ^{12}4.67472\tau ^{14}+\mathrm{O}(\tau ^{15}).`$ (9)
## V Comparison with scaling predictions

Prior to the analysis of Nickel00 , all known amplitudes were in agreement with the hypothesis that corrections to scaling were due to scaling-field nonlinearity, and not to the presence of irrelevant variables. Here for the first time, we quantify the error in this “simple” scaling theory. Ignoring irrelevant operators, the expressions for the free energy, magnetization and susceptibility in zero magnetic field are AharonyFisher80

$`f(\tau )`$ $`=A(a_0(\tau ))^2\mathrm{ln}|a_0(\tau )|+A_0(\tau ),`$
$`M(\tau <0)`$ $`=Bb_1(\tau )|a_0(\tau )|^{1/8},`$
$`\beta ^1\chi _\pm (\tau )`$ $`=C_\pm (b_1(\tau ))^2|a_0(\tau )|^{7/4}`$
$`Ea_2(\tau )a_0(\tau )\mathrm{ln}|a_0(\tau )|+D(\tau ),`$ (10)
where $`A`$, $`B`$, $`C_\pm `$, and $`E`$ are constants and $`A_0(\tau )`$ and $`D(\tau )`$ are analytic functions of $`\tau `$. The functions $`a_0(\tau )`$ and $`b_1(\tau )`$ are the leading terms in the expansion of the scaling fields, and can be determined from the free energy and magnetization. The result for $`\chi _\pm `$ is of the form (1) but with $`F`$ replacing $`F_\pm `$ where

$$\sqrt{s}F=1+\frac{\tau ^2}{2}\frac{31\tau ^4}{384}+\frac{125\tau ^6}{3072}+\mathrm{O}(\tau ^8).$$
(11)
Note that this expression should hold in both temperature regimes.

The difference between (11) and (IV) we believe to be due to the effects of one or more irrelevant operators, confluent with the “simple” scaling terms. As there is no free parameter to vary in the model, we can’t identify these operators from the information we have. However, it is likely that there are at least two mechanisms at work, one entering at $`\mathrm{O}(\tau ^4)`$ which preserves the equality of $`F_+`$ and $`F_{}`$, and a second entering at $`\mathrm{O}(\tau ^6)`$ which breaks this symmetry. In order to probe these effects further, we hope to study the model with anisotropy, and on other periodic lattices.

The corrections to scaling we have found are confluent with expected analytic terms and in the renormalization group picture of scaling this leads to the possibility of logarithmic terms as well (cf. Wegner76 ). Logarithmic corrections are not demanded—the issue is whether the scaling fields are coupled and this depends on microscopic details. Barma and Fisher BarmaFisher84  have investigated a model renormalization group flow in detail and conclude that in the case of a confluence, here labelled by integer index $`m`$, one must expect either no coupling between fields or corrections of the form $`(\tau ^m\mathrm{log}|\tau |)^k`$ to all order $`k`$. Since the latter violates the fermionic constraint $`mkk^2`$ we conclude there cannot be any logarithmic terms in the scaling-amplitude function $`F_\pm `$ as we have verified to O$`(\tau ^{15})`$.

###### Acknowledgements.

We are pleased to acknowledge M. Bousquet-Mélou, M. E. Fisher, M. L. Glasser, B. M. McCoy, A. Pelissetto and A. D. Sokal for helpful comments and criticisms. AJG and WPO would like to thank the Australian Research Council for financial support, and JHHP thanks the NSF for support in part by Grant PHY 97-22159.