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# Interlayer Exchange Coupling in "(MnTe)"_"m""(ZnTe)"_"n" Superlattices

## I Introduction

Superlattice $`\text{(MnTe)}_\text{m}\text{(ZnTe)}_\text{n}`$ belongs to the class of widely examined Mn-VI/II-VI systems. Its zinc-blende form was obtained in the process of MBE growth in late 80-ies. Since then most of the experimental work has been focused on the magnetic structure while the theoretical calculations have tried to explain the mechanism of Mn-Mn coupling. Although the vast majority of these semiconducting superlattices turned out to be antiferromagnetic, which seriously limited the scope of possible applications, they offered the opportunity to study magnetic phenomena in the systems without free carriers. Of all the semiconducting superlattices the most interesting ones became those incorporating $`\text{Mn}^{2+}`$ and $`\text{Eu}^{2+}`$ ions. That is because the magnetic moment of the ions does not contain contribution from the orbital degrees of freedom and hence is insensitive to the crystal field. As a result, the effective Hamiltonian describing the interactions between the spins takes simple Heisenberg form (the other components possible in this structure are negligibly small).

The experiments performed on various Mn-VI/II-VI systems revealed rather complicated magnetic structures. Apart from the considered here MnTe/ZnTe superlattices among other examined systems were: MnTe/CdTe,NGFBSF1995  MnSe/ZnSe SKLGFRLO1991  and MnSe/ZnTe.GSLKFR1992  The analysis of the neutron-diffraction data showed two kinds of the spin ordering: the antiferromagnetic one of type III (AFM III) and the helical one originating from the former. The helical ordering was observed in MnTe/CdTe and MnSe/ZnTe superlattices. In both cases these were incommensurate phases. Giebultowicz et al.GKSLFR1993  drew an attention to the role of strain in determining the magnetic structure. They pointed out the essential differences between the systems with built-in compressive and tensile strain. The mentioned before superlattices with helical ordering are examples of the systems with a shorter lattice parameter in pure MnTe (MnSe) than in CdTe (ZnTe). In the case of MnTe/ZnTe superlattices, studies of the thin films and semibulk samples revealed that influence of strain is manifested in different relative population of the domain types.

Further experiments focused on observations of the spin correlations between different magnetic layers in the superlattice. Such correlations were detected in both, helical NGFBSF1995  and colinear,LRFG1998  systems. Although the range of the coupling turned out to be shorter than that found in metallic superlattices, it was sufficiently long to raise the question concerning mechanism of the correlation. As free carriers are not present in the considered superlattices, models tailored for the metallic systems are inapplicable in this case. This situation has stimulated several researchers to work out the new models BK2001 ; R1998 ; SSO1998  appropriate for the semiconducting materials. The model of Blinowski and Kacman proposed in Ref. BK2001,  takes into account both band and magnetic structures of the superlattice. It consists of calculating the band structure in the whole Brillouin zone (BZ) for the two magnetic patterns and comparing the total electronic energies of the both systems. According to the authors, this scheme, in spite of neglecting many-body effects during the calculation of the total energy, should lead to the correct results, as only small spin-dependent changes in the total energy determine the configuration in the ground state. This model was succesfully applied to EuS/PbS and EuTe/PbTe systems. On the other hand, the model by Rusin (Ref. R1998, ) explains the interlayer exchange coupling (IEC) as a phenomenon driven by the shallow donor impurities residing inside the nonmagnetic layers. The whole calculation is performed within the framework of the effective mass approximation with the perturbation Hamiltonian of Kondo form. The application of this scheme to MnTe/CdTe superlattices yielded results which were in accordance with the experimental observations. Although both models turned out to be succesful, it is risky to draw any decisive conclusions, as differences between various systems are significant.

In this work we have decided to use the model of Blinowski and Kacman. One of the reasons was the lack of data concerning the presence of the shallow donors in the real MnTe/ZnTe superlattices in which the effect of IEC was observed. Although among the examined systems were MnTe/ZnTe ones doped intentionally with Cl atoms SRKLBF2000  and the enhancement of the correlation range was detected, the authors raised several questions. Firstly the electronic levels introduced by Cl atoms seemed to be the deep ones, secondly the same effect of the IEC elongation was observed in the samples with doping in the magnetic layers only. To stress it again – as a presence of the shallow donors in undoped samples is unknown, the usage of the model which does not require any impurity to produce the coupling seemed more appropriate.

This paper is organized as follows. In section II we describe both the constituents and the superlattice itself with its different magnetic structures. The next section is devoted to present the model used to perform the calculations. Section IV includes presentation and discussion of the obtained results.

## II Description of the system

The considered superlattices consist of a sequence of alternating blocks – nonmagnetic and magnetic ones. Both components crystallize in the zinc-blende structure, however, it should be stressed that in bulk the latter naturally forms NiAs structure. ZnTe is a well known semiconductor with a direct energy gap ($`E_g=2.56`$ eV) at the $`\mathrm{\Gamma }`$ point. The top of its valence band consists mostly of the anion p-states while the conduction band bottom – of the cation s-states.

MnTe in the zinc-blende form is much less known, mainly due to its different native structure. Moreover, as a consequence of a non-zero magnetic moment carried by each Mn cation ($`\text{Mn}^{2+}`$) one has to take into account the spin degrees of freedom to describe the structure of the system. The magnetic order in the MnTe bulk crystals was first studied by Wei and Zunger WZ1987  – their cohesive energy first-principles calculations have confirmed that at equilibrium MnTe assumes the antiferromagnetic (AFM) NiAs structure and pointed at the AFM zinc-blende form as a more stable than the ferromagnetic (FM) one, however, these calculations considered only the simpler AFM type I form. Wei and Zunger’s later calculations,WZ1993  which accounted for AFM type III structure as well found it to be a ground state of the zinc-blende MnTe. The calculations performed in Ref. WZ1987,  and Ref. LHEC1988,  indicate that FM zinc-blende MnTe should be a direct gap semiconductor with relatively narrow d-bands. The repulsion between the tellurium p and Mn d-states results in a negative value of the p-d exchange. This pushes up the majority spin (up) valence band with respect to the up d-band, thus reducing the energy gap for the majority spin. In contrast for the minority spin, the d-bands located in the energy gap repel the valence band, extending the energy gap. The calculations of the electronic band structure of the type I AFM zinc-blende MnTe indicate that this system is a semiconductor with a direct energy gap which is a bit wider than that of FM zinc-blende MnTe.WZ1987  What is even more important the AFM ordering decreases the exchange splitting of Mn 3d-states and, therefore, leads to an increase of the p-d hybridization.

The first films of the zinc-blende MnTe, as well as various superlattices containing this magnetic semiconductor (eg. ZnTe/MnTe, CdTe/MnTe) have been obtained by molecular beam epitaxy. Since then a lot of experimental and theoretical effort has been put to explain the properties of this compound. First of all, the neutron-diffraction experiments, which enabled to study the MnTe magnetic structure, have revealed GKSLFR1993  that in the zinc-blende MnTe below Néel temperature all the spins are antiferromagnetically arranged within (100)-type planes and the consecutive sheets are stacked according to the scheme AB$`\overline{\text{A}}`$$`\overline{\text{B}}`$ (see Fig. 1, where $`\overline{\text{A}}`$ stands for ‘A with all the spins reversed’). This kind of order is known as type III antiferromagnetism and indicates that the nearest and next nearest neighbour exchange constants, $`J_{\text{NN}}`$ and $`J_{\text{NNN}}`$, are both antiferromagnetic. Magnetic unit cell of such a system is presented in Fig. 1. On the other hand, Larson et al. LHEC1988  have shown theoretically that the dominant mechanism which couples the spins of the Mn-Mn pair is the antiferromagnetic superexchange (approx. 95% contribution). Indirectly this finding draws attention to the role of the p-d hybridization in setting the MnTe magnetic structure.

Neutron-diffraction experiments have been applied to investigate not only the magnetic structure of pure MnTe, but also to examine possible correlation effects in the superlattices.LRFG1998  The authors of Ref. LRFG1998,  have measured magnetic scattering in several $`\text{(MnTe)}_\text{m}\text{(ZnTe)}_\text{n}`$ superlattices with different, thick (n=18) and relatively thin (n=3–7), nonmagnetic spacers. As a result, the presence of the interlayer exchange coupling in the systems with 3 to 5 ZnTe monolayers was observed.

In fact two types of correlations have been found – the so called ‘in-phase’ and ‘antiphase’ (or ‘out-of-phase’) coupling. They resemble the well known ferromagnetic and antiferromagnetic couplings which may form in the system with ferromagnetic order within atomic planes. If the superlattice growth can be perceived as a process of substitution of the Mn planes in bulk MnTe by the Zn ones, then the in-phase configuration is obtained when magnetic structure is retained while the antiphase when the spin directions in every second magnetic layer are reversed. One of the ways to describe superlattice AFM III magnetic structure is to give sequence of letters A, B, $`\overline{\text{A}}`$, $`\overline{\text{B}}`$ and Z (where the first 4 letters describe inequivalent Mn planes and the last one – Zn plane). In this language the system $`\text{(MnTe)}_2\text{(ZnTe)}_3`$ has the following configurations:

* in-phase – ABZZZB$`\overline{\text{A}}`$ZZZ$`\overline{\text{A}}`$$`\overline{\text{B}}`$ZZZ$`\overline{\text{B}}`$AZZZ
* antiphase – ABZZZ$`\overline{\text{B}}`$AZZZ$`\overline{\text{A}}`$$`\overline{\text{B}}`$ZZZB$`\overline{\text{A}}`$ZZZ

However, there are essential differences between systems with even and odd number of cation planes per chemical unit cell (i.e. n+m). To illustrate this we give configurations for the system $`\text{(MnTe)}_2\text{(ZnTe)}_4`$:

* in-phase – ABZZZZ$`\overline{\text{A}}`$$`\overline{\text{B}}`$ZZZZ
* antiphase – ABZZZZABZZZZ

As one can see, for n+m being an even number the magnetic unit cell is only doubled with respect to the chemical unit cell, while in the other case it is four times larger. Moreover, there is another important feature which distinguishes various systems, namely, the configuration of the magnetic planes bordering the nonmagnetic layer. In this case the quantity, which takes control over the configuration, is the number of nonmagnetic planes. For odd n the bordering magnetic planes are of the same kind, i.e. A-A, B-B, A-$`\overline{\text{A}}`$, B-$`\overline{\text{B}}`$, $`\overline{\text{A}}`$-$`\overline{\text{A}}`$ or $`\overline{\text{B}}`$-$`\overline{\text{B}}`$. It means that on both planes ions occupy equivalent positions, i.e. these sites can be matched by translation along growth direction only. In the other case the configurations A-B, A-$`\overline{\text{B}}`$ or B-$`\overline{\text{A}}`$ arise. The influence of these differences on the coupling strength will be discussed later. In the above considerations we have omitted anion planes which, although play crucial role in the coupling of local spins, do not contribute to the description of the magnetic structure. These planes are, obviously, located halfway between the nearest cation planes.

## III Method of calculation

To investigate the interlayer exchange coupling in $`\text{(MnTe)}_\text{m}\text{(ZnTe)}_\text{n}`$ system we calculate electronic structure of the given superlattice using tight-binding method. In this method one has to choose a set of orbitals for each element constituting material in question. It is well known VHD1983  that bonds of tetrahedrally coordinated semiconductors are formed by $`\text{sp}^3`$ orbitals, hence in order to reproduce bands properly these four orbitals have been taken into account for both Zn and Te ions. The situation for Mn is different. The presence of fairly well localized d orbitals, whose electrons not only build spin S=$`\frac{5}{2}`$ but also screen inner shells, results in less important role of p-orbitals. Instead, the orbitals of d-symmetry have to be included, as their hybridization with anion p-orbitals plays crucial role in the coupling of the localized spins. In the following we take explicitly only s orbital for Mn ion, whereas the d-orbitals have been included within the framework of second order perturbation theory.

Having determined the content of the basis, as a next step we had to choose the range of interionic interactions. As we wanted to keep small number of parameters, however yielding satisfactory shape of electronic bands, we have let for next-nearest neighbour (NNN) interactions utmost but not all of them have been included. The reason for that was awareness that it is the valence band which plays much more important role and hence the effort should be focused to improve its shape. The outcome of the described procedure is the following: all the nearest neighbour (NN) interactions have been taken into account in both constituents of the superlattice while NNN interactions have been included among the p-states of both the nonmagnetic cations and of all Te anions. Apart from the parameters describing the ion-ion interactions there are the on-site energies (e.g. $`ϵ_s^{(\text{Zn})}`$, $`ϵ_p^{(\text{Zn})}`$). In the case of Mn ions, the spin splitting of the s level, which results from the Coulomb exchange, has to be taken into account. This splitting $`\mathrm{\Delta }`$ has not been treated as an additional parameter but assumed to be equal $`0.5`$ eV, a value estimated from the value of the direct exchange constant $`\alpha `$ for FM MnTe.

In the final step all the free parameters have been determined by fitting the eigenvalues of the obtained matrices in the high symmetry points of Brillouin zone (BZ) to the values of known band structures of ZnTe VHD1983  and FM MnTe.LHEC1988  The parameters describing anion-anion interaction (i.e. NNN parameters) are present in the both sets of the parameters hence they cannot be independent, as we want to use the same parameters in the both layers of the superlattice. They have been obtained by the fit to the band structure of MnTe only.

Finally, the Hamiltonian matrix for the superlattice has been constructed based on choosen set of orbitals for each element and determined parameters. As there is some mismatch (approx. 4%) between lattice constants for both constituents, the lattice constant for the superlattice has been assigned a mean value ($`\text{a}_{\text{SL}}=0.5(\text{a}_{\text{ZnTe}}+\text{a}_{\text{MnTe}})`$). On-site energies on Te anions bordering Mn and Zn cations have been treated in the same way (i.e. $`ϵ_\alpha ^{\text{SL}}=0.5(ϵ_\alpha ^{\text{(ZnTe)}}+ϵ_\alpha ^{\text{(MnTe)}})`$). All the parameters describing ion-ion interactions have been scaled according to Harrison’s formulae.H1980

The inclusion of p-d hybridization leads to the corrections to the matrix elements between anion p-states according to the second order perturbation theory formula:

$$H_{p^{}j^{}\sigma ,pj\sigma }(\stackrel{}{k})H_{p^{}j^{}\sigma ,pj\sigma }(\stackrel{}{k})+\frac{1}{ϵ_pϵ_d}\underset{\beta 𝒜,i}{}p^{}j^{}\sigma ,\stackrel{}{k}|H|\beta i\sigma ,\stackrel{}{k}\beta i\sigma ,\stackrel{}{k}|H|pj\sigma ,\stackrel{}{k},$$
(1)
where by $`𝒜`$ we denoted the five d-orbitals: $`d_{xy},d_{xz},d_{yz},d_{x^2y^2},d_{3z^2r^2}`$; $`j,j^{}`$ mark position of Te sites, while $`i`$ runs over all Mn ions in the unit cell. In practice, the sum over Mn ions in the above formula is restricted only to those, which are the nearest neighbours to both $`j`$ and $`j^{}`$. Energetic fraction written before the sum in Eq. 1 indicates that we have neglected crystal field splitting of d-states.

As we have mentioned in the previous section, the size of the superlattice unit cell depends on the parity of n+m. For even n+m there are 4(n+m), while in the other case as many as 8(n+m), inequivalent ions in the unit cell, i.e. for even and odd superlattices we have to consider 20m+32n and 40m+64n orbitals, respectively. After Blinowski and KacmanBK2001  we have adopted the difference between the total energies of the in-phase and antiphase configurations as a measure of strength of the interlayer exchange coupling. The analysis of the symmetries of the Hamiltonian matrix has let reduce tetragonal Brillouin zone to its eighth part. The integration over occupied bands has been performed with the use of Simpson procedure on the 3D grid of points. In the described calculations we have neglected spin-orbit coupling (as the available data on the band structures of the zinc-blende MnTe dropped this term as well).

## IV Results

The application of the methods described in the previous section has yielded 7 parameters for MnTe, 11 for ZnTe and the 2 common ones. The band structures obtained with these parameters are presented in Fig. 2. On both graphs the lowest lying narrow band (approx. from $`13`$ eV to $`12`$ eV) has been omitted for clarity reasons. In the case of ZnTe the comparison with the results of Vogl et al. VHD1983  shows differences which do not exceed 5% for the valence bands. Not surprisingly the situation with the conduction bands is not as good. Although the band gap, as well as the energy at $`X_1`$ point, are well reproduced, there is an almost 15% difference at the $`L_1`$ point. Higher conduction bands are even worse matched – the sequence of bands in $`L_1`$ and $`L_3`$ symmetry points is reversed. For MnTe the fit is not as good as in the previous case. At least two reasons may be responsible for that: (1) we had at hand only energies at $`\mathrm{\Gamma }`$ and $`X`$ points, whereas ZnTe bands were known along $`\mathrm{\Lambda }`$ line as well; (2) the set of the orbitals for Mn ion did not include the p-states, which although less important, could refine the band structure. The valence band for majority spin seems to be wider (the differences at the points $`X_{3v}`$ and $`X_{5v}`$ are around 11% and 6%, respectively). Smaller differences (less than 8%) occur for the minority spin valence band, but in turn this band is narrower. The spin splitting of the valence band edge agrees well with the results of Larson et al. LHEC1988  while that for the conduction band differs by almost 70%. Again, this difference is a consequence of the worse treatment of the conduction bands within the framework of tight-binding model. To summarize this part – we have obtained model band structures with main features, i.e. the shape and the width of the valence band, satisfactorily reproduced.

We have examined a series of $`\text{(MnTe)}_\text{m}\text{(ZnTe)}_\text{n}`$ systems with varying values of n and m. Calculations have been performed for the superlattices of both n+m parity. All the systems are semiconducting in character with the band gap around 2 eV, however, we have not verified whether this gap is direct. To calculate the total energy of the valence electrons, integrations on the grid of 1331 points in the reduced Brillouin zone have been performed. Such a choice of the points number has been determined after comparing the results obtained for different grids. Calculated values of the energy differences between the in-phase and antiphase configurations show that there is a slight dependence on the thickness of the magnetic layer (i.e. on the number m), thus superlattices $`\text{(MnTe)}_\text{m}\text{(ZnTe)}_\text{n}`$ can be classified by the number n only. The only exceptions are superlattices with 4 and 6 nonmagnetic planes in the layer. In both cases results obtained for the systems with 2 magnetic planes differ from those calculated for the superlattices $`\text{(MnTe)}_\text{m}\text{(ZnTe)}_4`$ and $`\text{(MnTe)}_\text{m}\text{(ZnTe)}_6`$ with m=3,4,5,6. The total energy differences for these two superlattices with m=2 have the same sign but are smaller in magnitude by approx. 37% and 20% for the systems with n=4 and n=6, respectively, as compared to the results for m\>2. Results are presented in Fig. 3 (for n=4,6 data calculated with m\>2 is presented).

Unfortunately the neutron-diffraction allows to prove the existence of the correlation but not to determine the strength of the coupling – actually we do not know how to measure the interlayer coupling strength in the system with inplane antiferromagnetic order. According to the calculations performed by Blinowski and Kacman BK2001  for the superlattices IV-VI the interlayer exchange coupling should vanish monotonically with the nonmagnetic layer width. Although the calculations presented in Ref. BK2001,  concerned systems crystallizing in NaCl structure (EuS/PbS and EuTe/PbTe), for both the ferromagnetic and antiferromagnetic (AFM type II) layers almost perfect exponential falling was predected. In contrast, in our work we have obtained clear rise of the coupling strength when passing from n=2 to n=3, from n=4 to n=5 and from n=6 to n=7. It seems that this effect may be, at least partially, understood on the grounds of geometrical analysis. As we have mentioned in Sec. II there is a difference between the systems with even and odd number of nonmagnetic planes. In the systems with odd n, the nearest magnetic planes neighbouring through the nonmagnetic layer are of the same type and hence each magnetic cation can ‘see’ exactly one nearest cation on the other side of the spacer. Contrary, if the superlattice with the bordering magnetic planes of the mixed type, i.e. A-B, is concerned, then every localized spin has got as many as four spins – nearest neighbours – across the nonmagnetic layer. Of these four spins two spins are parallel and two are antiparallel. The presence of equivalent magnetic planes, i.e. A-A, B-$`\overline{\text{B}}`$ etc. in the system should lead to the greater differences of the total energies between the in-phase and antiphase configurations because for one of these configurations all the pairs of the planes are coupled ferromagnetically while for the other – antiferromagnetically. On the other hand there is not such a clear difference between the in-phase and antiphase configurations in the superlattices with an even number of nonmagnetic planes in the layer. In spite of that one can try to recover the notions of ferromagneticlike and antiferromagneticlike couplings in this case as well. It is enough to notice that instead of considering the spin configurations on the nearest magnetic planes bordering across the nonmagnetic layer one has to take pairs of such planes. As a consequence configuration of type AB-AB can be thought of as ferromagnetic (FM) coupling, while the other, i.e. AB-$`\overline{\text{A}}`$$`\overline{\text{B}}`$, as antiferromagnetic (AFM) one. What is more important, for the given configuration (in-phase or antiphase) all the couplings in the superlattice are of the same type (i.e. either FM or AFM) just like in the case of ‘odd’ superlattices. These observations in connection with extremely weak IEC in the superlattices with 4 and 6 nonmagnetic planes in the layer may suggest that 2 magnetic planes are not enough to stabilize the IEC in these systems.

Another feature which distinguishes system under consideration from mentioned before AFM type II IV-VI superlattices is a pace of interlayer exchange coupling decrease. We can see in Fig. 6 in Ref. BK2001,  that IEC drops 3 orders of magnitude when spacer thickness is increased from 2 to 10 monolayers. In our work we have found that it was enough to increase the number of nonmagnetic planes from 1 to just 6 to end with almost 8 orders of magnitude drop in IEC. The obtained results and described differences between the systems with even and odd number of nonmagnetic planes in the layer, raise the question if it is not more appropriate to consider these systems separately. If so, then it can be said that in both cases exponential falling of IEC is observed. In this view types of couplings between the magnetic planes across the nonmagnetic layer in the ground state are the following:

* odd (1-3-5-7) – AFM-AFM-FM-FM
* even (2-4-6) – FM-AFM-AFM

In both cases type of the preferred configuration changes with the width of the nonmagnetic layer, however, these changes go in opposite directions. When analyzing these behaviours one must remember that the abbreviations ‘FM’ and ‘AFM’ do not mean the same in both cases. In the ‘odd’ superlattices we observe passing from the configurations of type A-$`\overline{\text{A}}`$ to A-A, while in the ‘even’ superlattices from AB-AB to AB-$`\overline{\text{A}}`$$`\overline{\text{B}}`$. Although it is hard to reason why we observe just these conigurations, once again we want to recall the cases of $`\text{(MnTe)}_2\text{(ZnTe)}_4`$ and $`\text{(MnTe)}_2\text{(ZnTe)}_6`$ systems, for which the results are different from those obtained for the respective superlattices with the thicker magnetic layers. They may suggest that not only surface effects play role in the process of the interlayer coupling and that contribution from the internal magnetic planes is so small that it manifests itself only in the case of weakly coupled systems.

In addition we have examined a series of tetragonally distorted $`\text{(MnTe)}_\text{m}\text{(ZnTe)}_\text{n}`$ superlattices. They are characterized by the three parameters: the common in-plane lattice constant $`\text{a}^{}`$ and the two lattice constants along the growth direction ($`\text{a}_{\text{ZnTe}}^{}`$, $`\text{a}_{\text{MnTe}}^{}`$). The quantities $`\text{a}^{}`$ and $`\text{a}_{\text{MnTe}}^{}`$ have been taken from Ref. GKSLFR1993, , while $`\text{a}_{\text{ZnTe}}^{}`$ has been calculated based on the known elastic constants $`c_{11}`$ and $`c_{12}`$ of ZnTe. Their relations to a lattice constant of the undistorted superlattice are the following:

* $`\text{a}^{}0.986\text{a}_{\text{SL}}`$
* $`\text{a}_{\text{ZnTe}}^{}0.971\text{a}_{\text{SL}}`$
* $`\text{a}_{\text{MnTe}}^{}1.056\text{a}_{\text{SL}}`$

According to Ref. GKSLFR1993,  strain plays an important role in determining magnetic structure of analysed superlattices. Specifically it governs the population of the domain types in the sample. Although we have taken into account only one-domain configurations we wanted to verify if changes in the lattice structure and its parameters could modify the calculated IEC essentially. It turned out that these modifications have not introduced any qualitative changes to the IEC. Both nonmonotonic shape of the IEC and pace of its decrease have been preserved. As previously, the configurations with n=4,6 have displayed differences for m=2 and m\>2. However, there have been quantitative changes. In all the cases, except for the superlattices with n=4, the strength of the IEC has increased or stayed unchanged for the distorted lattice. There has been no changes to the IEC for the systems with n=1,5, while for those with n=2,3,6,7 it has risen by factors ranging from 1.33 to 2.5. The only exception – the superlattices with n=4 – has shown approx. 91% drop in the IEC and for m=2 it has changed the sign.

The last calculation concerned stability of the discussed magnetic configurations with respect to the rotation of the spins around the axis parallel to the growth direction. As we have already mentioned, helical structures were observed in other superlattices incorporating MnTe (e.g. MnTe/CdTe). Our target was to check if occurrence of the magnetic configuration of this type could lead to the lowering of the total energy. In fact we considered simpler situation, namely the system with all the spins rotated by the same angle $`\varphi `$ in the second magnetic layer (which means that we took only the systems with the magnetic unit cell doubled with respect to the chemical one, i.e. those with n+m equal to an even number). The calculated total energy differences $`\mathrm{\Delta }E(\varphi )`$ between the system with rotated spins and the unperturbed one, for both the in-phase and antiphase configurations, revealed that the latter was a ground state in every examined case. As we were interested in looking for the energetic minimum only, we performed the calculation for the systems with the small values of the angle ($`\varphi (0^{},10^{})`$). In all the cases $`\mathrm{\Delta }E(\varphi )`$ had the same – parabolic – shape with minimum at $`\varphi =0`$. Undoubtedly these results cannot serve as a proof that the model we have used predicts that observed colinear structures are the ground states of MnTe/ZnTe superlattices. To prove this one would have to perform calculations for real helical structures and compare these results with the presented here. Unfortunately not all the structures can be calculated rigorously, as incommensurate phases require infinitely large unit cells. However, if it is true that the contribution to the IEC coming from internal magnetic layers is small (as our results suggest), then we can state that the above described structure with the whole layer rotated by common angle $`\varphi `$ pretty well simulates helical structure.

###### Acknowledgements.

We wish to gratefully acknowledge the guidance of Professor J. Blinowski throughout the course of the investigation. We also thank Dr P. Kacman and Professor W. Bardyszewski for critical reading of the manuscript.


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# Localization in lattice QCD (with emphasis on practical implications)

## 1 Introduction

Long ago, a conjecture was made for the phase diagram of lattice QCD with two flavors of Wilson fermions and a standard plaquette action . (For earlier work see ref. .) This phase diagram is displayed in Fig. 1. In the Aoki phase (region B in the figure), parity and isospin undergo spontaneous symmetry breaking (SSB) by a pion condensate.111 For $`g_0>0`$, chiral symmetry is explicit broken by the Wilson term, and $`\overline{\psi }\psi `$ is not an order parameter. In the continuum limit chiral symmetry is recovered, and one can rotate the pion condensate back to $`\overline{\psi }\psi `$, see e.g. ref. .  According to the Banks-Casher relation  for the case at hand, the pion condensate is the response to an (infinitesimal) applied twisted-mass ,

$$\pi _3=2\pi \rho (0).$$
(1)
Here $`\rho (\lambda )`$ is the spectral density of the hermitian222 Conventions: $`H(m_0)=\gamma _5D(m_0)`$ where the usual Wilson operator is $`D(m_0)=D^{naive}Wm_0`$. The sum of the bare mass $`m_0`$ plus the Wilson term $`W`$ is a strictly positive operator for $`m_0>0`$. The super-critical region where zero modes may exist is $`0>am_0>8`$.  Wilson operator $`H(m_0)`$. The twisted-mass term is $`m_1i\overline{\psi }\gamma _5\tau _3\psi `$. Inside the Aoki phase, the other two pions are Goldstone bosons associated with SSB of isospin down to a U(1) symmetry.

Region C of the phase diagram is interesting because, as explained below, this is where one can use domain-wall  and overlap  fermions. According to the original conjecture , all correlation functions of Wilson fermions are short-ranged well inside region C. This was supported by quenched numerical results .333 Exceptional configurations  – defined by the condition that $`H(m_0)`$ has a zero mode for some $`m_0`$ – were discarded in ref. . We return to this issue below.  Today, we have convincing evidence that, in region C of the quenched theory, there is a non-zero density of small-size near-zero modes of $`H(m_0)`$ for any $`g_0>0`$ .444 Further evidence comes from the body of numerical work using domain-wall and/or overlap fermions.  This raises the following puzzle. Given that $`\rho (0)0`$, the Banks-Casher relation (1) implies that the pion condensate is non-zero; hence there is SSB of isospin and parity; but since isospin is a continuous symmetry, the Goldstone theorem requires the existence of massless Goldstone bosons. Thus, the absence of long-range correlations appears to contradict the existence of a density of near-zero modes in region C of the quenched theory!

Before tackling this puzzle, it is instructive to describe the above results using a language borrowed from the physics of disordered systems (for reviews see ref. ). For this purpose we may interpret $`H(m_0)`$ as the hamiltonian of a five-dimensional system, and thus its eigenvalues $`\lambda _n`$ as “energy” eigenvalues. The eigenfunctions $`\mathrm{\Psi }_n(x)`$ may be thought of as the wave functions of “electrons” that reside on the sites $`x`$ of a four-dimensional spatial lattice. Disorder is provided by the ensemble of gauge-field configurations, in terms of which $`H(m_0)`$ is defined.

Fig. 2 is a cartoon aimed at explaining how the small-size, small-$`\lambda `$ eigenstates of $`H(m_0)`$ emerge with increasing disorder. An infinite volume is assumed. The first row describes the free operator $`H_0(m_0)`$, assuming for definiteness that $`am_01`$. The gap is $`O(1)`$ in lattice units. Next, consider one small dislocation (second row), by which we mean that the link variables inside a small-size hypercube may take any value, but all other links are still equal to one. It was shown that a bound state – whose eigenvalue is located anywhere we like inside the gap – can be produced by adjusting the links of the dislocation . The next step is to consider a dilute gas of small dislocations, choosing the position and shape of the individual dislocations at random. A bound state produced by a particular dislocation is only negligibly affected by all other dislocations. Taken together, the (fairly) randomly distributed eigenvalues of all the bound states fill up the gap.

The last step is to consider realistic (quenched or dynamical) Monte-Carlo configurations. Unlike the previous nearly-free cases, now we cannot define an “asymptotic value of the potential,” nor what is the “binding energy.” The concept of bound states is inadequate and, instead, we have exponentially localized states. Likewise, we now have extended states instead of scattering states. Still, we hypothesize that there are distinct spectral intervals containing either extended or localized eigenstates, but not both.555 We are not aware of any proof of this – widely used – assertion.

Up to short-distance random fluctuations, the mode density of an exponentially localized eigenstate behaves like

$$|\mathrm{\Psi }_n(x)|^2\frac{\mathrm{exp}\left(|xx_n^0|/l_n\right)}{l_n^4}.$$
(2)
On average, the mode density decays exponentially away from some “center” $`x_n^0`$, where $`l_n`$ is the localization length.666 In four dimensions, typically $`\mathrm{\Psi }_n(x)`$ will be localized inside a region whose volume is $`O(l_n^4)`$. This explains the factor of $`1/l_n^4`$ on the right-hand side of eq. (2), for a normalized eigenstate.  As we increase $`|\lambda _n|`$ starting from $`\lambda _n0`$, tunneling becomes easier and, on average, $`l_n`$ increases. The localization length diverges when $`|\lambda _n|`$ reaches the mobility edge $`\lambda _c`$, and for $`|\lambda _n|>\lambda _c`$ the eigenstates become extended.777 Since $`H_0(m_0)`$ is bounded, we expect another mobility edge $`\overline{\lambda }_c`$, such that, for $`|\lambda _n|>\overline{\lambda }_c`$, the eigenstates are again localized (lightly shaded area to the very right in Fig. 2).

The value of the mobility edge is a dynamical feature. For $`g_01`$ it will be close to the band edge of $`H_0(m_0)`$, but for larger $`g_0`$ it may go down and, eventually, even vanish (for $`am_01`$).

## 2 Localization, mobility edge and the phase diagram

Let us now reconsider the above puzzle. Assume first that the density of near-zero modes of $`H(m_0)`$ arises from extended states only ($`\lambda _c=0`$). Since these eigenstates spread throughout the entire lattice, some long-range correlations may be expected, and the pion condensate should be accompanied by Goldstone bosons. In contrast, assume that the condensate arises from exponentially localized eigenstates only ($`\lambda _c>0`$). These eigenstates are sensitive only to the link variables inside a very small lattice volume (centered around $`x_n^0`$), and long-range correlations are unlikely. We are now closer to resolving the puzzle: if $`\rho (0)`$ arises from exponentially localized eigenstates only, indeed we should not expect any long-range correlations.

What about the Goldstone theorem? The relevant Ward identity is

$$\underset{\mu }{}(1+O(ap))p_\mu \stackrel{~}{\mathrm{\Gamma }}_\mu (p)+2m_1\stackrel{~}{\mathrm{\Gamma }}(p)=\pi _3,$$
(3)
where $`\stackrel{~}{\mathrm{\Gamma }}(p)`$ and $`\stackrel{~}{\mathrm{\Gamma }}_\mu (p)`$ are the Fourier transforms of $`\pi _+(x)\pi _{}(y)`$ and $`J_\mu ^+(x)\pi _{}(y)`$ respectively. $`J_\mu ^+(x)`$ is a conserved isospin current. (The $`\pm `$ refer to operators that raise/lower isospin by one unit.) As we explain below, when SSB takes place in a quenched theory, it is possible to saturate the Ward identity without Goldstone bosons. Instead, the two-point function of the would-be Goldstone bosons diverges like $`1/m_1`$ in the limit $`m_10`$ . In the unquenched theory, on the other hand, the product $`m_1\stackrel{~}{\mathrm{\Gamma }}(p)`$ vanishes in this limit for any $`p0`$, and the Goldstone theorem applies.

In the rest of this section we expand on the main physical issues. More results, as well as missing technical details, may be found in ref. , henceforth denoted $`I`$.

After a change of variables $`\overline{\psi }^{}=\overline{\psi }\gamma _5`$ (see also footnote 2), the fermion lagrangian reads $`=\overline{\psi }^{}(H(m_0)im_1\tau _3)\psi `$. Let us first consider the finite-volume quenched theory, and look for a possible $`1/m_1`$ divergence of the (position space) pion two-point function $`\mathrm{\Gamma }(x,y)`$. In terms of the spectrum of $`H(m_0)`$ we have

$$\mathrm{\Gamma }(x,y)=\underset{kn}{}\frac{\mathrm{\Psi }_n^{}(x)\mathrm{\Psi }_k(x)\mathrm{\Psi }_k^{}(y)\mathrm{\Psi }_n(y)}{(\lambda _k+im_1)(\lambda _nim_1)}.$$
(4)
The terms labeled by $`k`$ ($`n`$) refer to the up (down) quark. $``$ denotes the functional integration over the gauge field with the Boltzmann weight of the quenched theory. In the denominators, the $`im_1`$ terms provide the prescription for integrating around the poles at $`\lambda _k=0`$ or $`\lambda _n=0`$ for $`m_10`$. The only terms which may diverge in this limit are those where $`\lambda _k=\lambda _n`$, i.e. those where $`k=n`$ (ignoring accidental degeneracies). Keeping these terms only we have, for $`m_10`$,

$`\mathrm{\Gamma }(x,y)`$ $``$ $`{\displaystyle \frac{1}{m_1}}{\displaystyle \underset{n}{}}|\mathrm{\Psi }_n(x)|^2|\mathrm{\Psi }_n(y)|^2{\displaystyle \frac{m_1}{\lambda _n^2+m_1^2}}`$
$``$ $`{\displaystyle \frac{\pi }{m_1}}{\displaystyle \underset{n}{}}|\mathrm{\Psi }_n(x)|^2|\mathrm{\Psi }_n(y)|^2\delta (\lambda _n)`$
In a (large but) finite volume, $`H(m_0)`$ has near-zero modes practically everywhere inside the super-critical region (see $`I`$ for a more detailed discussion). Since the quenched-theory Boltzmann weight is strictly positive and independent of $`m_1`$, the pion two-point function indeed has a $`1/m_1`$ divergence! Clearly, (nearly) exceptional configurations  – the ones responsible for the near-zero modes of $`H(m_0)`$ – are also directly responsible for the $`1/m_1`$ divergence. We conclude that the finite-volume, super-critical quenched theory is ill-defined for $`m_1=0`$, so one must keep $`m_10`$.

By summing the previous equation over $`x`$ and then using translation invariance to average over $`y`$ we find, for $`m_10`$,

$$m_1a^4\underset{x}{}\mathrm{\Gamma }(x,y)\frac{\pi }{V}\underset{n}{}\delta (\lambda _n)=\pi \rho (0),$$
(5)
which verifies the Ward identity (3) for $`p=0`$ in finite volume. The $`1/m_1`$ divergence allows for $`\rho (0)>0`$ and, hence, SSB, in the finite-volume quenched theory.888 In the unquenched case one can prove that $`\mathrm{\Gamma }(x,y)`$ is bounded. The $`m_10`$ limit of eq. (5) then yields zero, which is the familiar result that there is no SSB in finite volume.

While conceptually important, the previous discussion provides little insight into the origin of the $`1/m_1`$ divergence. In fact, we believe that in the infinite-volume limit this divergence arises only from exponentially localized eigenstates. We will illustrate the relevant physics via a heuristic argument: provided $`\rho (0)`$ arises from localized states only, there are no Goldstone poles. To this end, consider the Fourier transform of the mode density $`_n(p)=a^4_x|\mathrm{\Psi }_n(x)|^2e^{ipx}`$. In view of eq. (2) we assume the ansatz

$$_n(p)\frac{e^{ipx_n^0}}{1+p^2l_n^2}.$$
(6)
The essential point is that, for $`p^2l_n^21`$, one should feel only the exponentially decaying envelope of the mode density (cf. eq. (2)) but not the short-distance fluctuations. The phase factor in the numerator reflects the location of the mode. The normalization implies $`_n(0)=1`$. (Positivity of the mode density implies $`|_n(p)|1`$, so $`p=0`$ is the (global) maximum of $`|_n(p)|`$. This forbids a linear term in $`p`$ in the denominator of eq. (6).) For $`m_10`$ and $`p^2l_n^21`$ we now obtain

$`2m_1\stackrel{~}{\mathrm{\Gamma }}(p)`$ $`=`$ $`{\displaystyle \frac{2}{V}}{\displaystyle \underset{n}{}}|_n(p)|^2{\displaystyle \frac{m_1}{\lambda _n^2+m_1^2}}`$ (7)
$``$ $`2\pi \rho (0)\left(1+O\left(p^2\overline{l}^2\right)\right),`$
where $`\overline{l}`$ is the (suitably defined) average localization length of the near-zero modes. Using eq. (3) we conclude that $`\stackrel{~}{\mathrm{\Gamma }}_\mu (p)ip_\mu \rho (0)O(\overline{l}^2)`$, implying that there are no Goldstone poles.

In conclusion, we arrive at the following physical conjecture for $`m_10`$ in the super-critical region as the simplest one that fits all the existing evidence. We define the Aoki phase as the region where pseudo-scalar Goldstone bosons exist. This region coincides with the part of the phase diagram where $`\lambda _c=0`$. Inside (and close to the boundaries of) the Aoki phase, the chiral lagrangian should provide a valid description of the long-range physics . Outside the Aoki phase $`\lambda _c>0`$, and the spectrum of localized eigenstates extends down to $`\lambda =0`$. So far, this picture applies to both the quenched and the unquenched theories. The difference is that, for $`\lambda _c>0`$, the quenched theory has $`\rho (0)>0`$ and a divergent pion two-point function; the unquenched theory has $`\rho (\lambda )\lambda ^2`$ for small $`\lambda `$ due to the fermion determinant, and a condensate can only be built from extended eigenstates (i.e. when $`\lambda _c=0`$).

## 3 Domain-wall and overlap fermions

Domain-wall fermions (DWF) and overlap fermions are sophisticated descendants of Wilson fermions, that allow separation of the chiral and the continuum limits. They are recognized today as closely-related realizations of the Ginsparg-Wilson (GW) relation . They are both built around a Wilson-operator “kernel” $`H(M)`$, where $`0<aM<2`$ is the domain-wall height.999 Here we assume a fifth-dimension lattice spacing $`a_51`$.  DWF are five-dimensional Wilson fermions, in which only hopping terms in the four physical directions couple to four-dimensional link variables, which themselves are independent of the fifth coordinate . The latter takes values $`s=1,2,\mathrm{},N_s`$. The left- and right-handed components of the quark field are localized on opposite boundaries of the five-dimensional space, and chiral symmetry becomes exact in the limit $`N_s\mathrm{}`$ .

Let $`T(M,a_5)`$ be the transfer matrix that hops the fermions in the fifth dimension. The “hamiltonian” $`\stackrel{~}{H}(M,a_5)=\mathrm{log}(T(M,a_5))/a_5`$ is closely related to the Wilson operator. One has $`\stackrel{~}{H}(M,0)=H(M)`$. Also, the spectrum of exact zero modes is independent of $`a_5`$. We may thus study the approach to the chiral limit using the physical concepts of the previous section. We begin by considering the DWF’s PCAC relation (the superscript $`a`$ is an SU(N)-flavor index)

$$\underset{\mu }{}_\mu ^{}A_\mu ^a(x)=2m_qJ_5^a(x)+2J_{5q}^a(x).$$
(8)
Here $`A_\mu ^a(x)`$ is the partially-conserved DWF axial current, $`_\mu ^{}`$ is the backward derivative, and $`m_q`$ is the bare quark mass. The pseudo-scalar density $`J_5^a(x)`$ is localized on the boundaries of the fifth dimension and serves as an interpolating field for pions. $`J_{5q}^a(x)`$ is another pseudo-scalar density located in the middle of the fifth dimension, which gives rise to finite-$`N_s`$ chiral symmetry violations. A measure of these violations is the residual mass $`m_{res}=m_{res}(\tau ,N_s)`$, which may be defined as

$$m_{res}=\frac{\underset{\stackrel{}{x}\stackrel{}{y}\tau ^{}}{}J_{5q}^+(\stackrel{}{x},\tau +\tau ^{})J_5^{}(\stackrel{}{y},\tau ^{})}{_{\stackrel{}{x}\stackrel{}{y}\tau ^{}}J_5^+(\stackrel{}{x},\tau +\tau ^{})J_5^{}(\stackrel{}{y},\tau ^{})}.$$
(9)
Here we singled out one lattice direction as euclidean time $`\tau `$. For large $`\tau >0`$ and large $`N_s`$, we expect, ignoring power corrections,101010 In a numerical simulation, the signal of localized modes becomes more complicated when full translation invariance is not enforced.

$$m_{res}c_1\mathrm{exp}(\tau (1/\overline{l}m_\pi ))+c_2q^{N_s}.$$
(10)
This should be true provided $`\lambda _c^{}>0`$, where $`\lambda _c^{}=\mathrm{log}(q)/a_5`$ is the mobility edge of $`\stackrel{~}{H}(M,a_5)`$; equivalently, $`0<q<1`$. Let us briefly explain this result (for the limitations of our analysis, see $`I`$). The denominator in eq. (9) is governed by a zero-momentum pion and decays like $`\mathrm{exp}(m_\pi \tau )`$. In the numerator, one should distinguish between the contributions of extended and of localized modes of $`\stackrel{~}{H}(M,a_5)`$. For large $`N_s`$, modes with eigenvalue near $`\lambda _c^{}`$ dominate the extended modes’ contribution. This results in universal fifth-dimension wave functions for the left- and right-handed quarks, which decay exponentially with $`s`$ . The extended modes’ contribution thus factorizes like $`q^{N_s}\mathrm{exp}(m_\pi \tau )`$. The contribution of localized modes to the numerator is not suppressed exponentially with $`N_s`$, because the localized spectrum goes down to zero. This contribution can be estimated using the asymptotic form (2). It will be dominated by localized near-zero modes centered around the straight line connecting the two space-time points (see $`I`$ for details) and is estimated to behave like $`\mathrm{exp}(\tau /\overline{l})`$ where now $`\overline{l}`$ is, in effect, the maximal localization length of the near-zero modes.

According to eq. (10), $`m_{res}`$ does not vanish exponentially with $`N_s`$, for any fixed value of $`\tau `$. However, let us imagine taking the infinite-volume limit while keeping the lattice spacing fixed. If we extract $`m_{res}`$ using increasingly large $`\tau `$, the first term on the right-hand side of eq. (10) will ultimately vanish even for fixed $`N_s`$, provided $`1/\overline{l}>m_\pi `$. Therefore, the localized modes’ contribution to $`m_{res}`$ does not necessarily constitute a violation of chiral symmetry.

The overlap operator  corresponds to the double limit $`N_s\mathrm{}`$ and $`a_50`$ of DWF. Explicitly,

$$aD_{ov}=1\gamma _5\widehat{\gamma }_5,\widehat{\gamma }_5\frac{H(m_0)}{|H(m_0)|}.$$
(11)
This operator satisfies the GW relation , i.e. it possesses a modified chiral symmetry (with the same algebraic properties as ordinary chiral symmetry). The overlap operator cannot have a finite range , and the relevant question is what are its localization properties. Exponential locality of the overlap operator was proved in ref. , provided all the plaquette variables are uniformly bounded close to one (“admissibility condition”). In this case the spectrum of $`H(m_0)`$ has a gap, as on the first row of Fig. 2.111111 Ref.  generalized the proof to the case depicted on the second row of Fig. 2.  In realistic MC simulations, however, one cannot impose such a constraint on the plaquettes. Assuming the mobility edge satisfies $`\lambda _c>0`$, the spectrum looks like the last row of Fig. 2. The effect of the localized spectrum can be analyzed along similar lines. Considering the restriction of $`\widehat{\gamma }_5`$ to (say) localized modes with $`|\lambda |\lambda _c/2`$, denoted $`\widehat{\gamma }_5^<`$, we estimate

$$|\widehat{\gamma }_5^<(x,y)|\stackrel{<}{}\mathrm{exp}(|xy|/(2\overline{l})),$$
(12)
where now $`\overline{l}`$ is determined by all eigenmodes with $`|\lambda |\lambda _c/2`$. Once the near-zero modes do not hamper locality, exponential locality of $`D_{ov}`$ can be established as in ref. . Finally, a similar analysis may be applied to the $`N_s\mathrm{}`$ limit of DWF with $`a_5>0`$, which is also described by eq. (11), except that $`H(m_0)`$ is replaced by $`\stackrel{~}{H}(M,a_5)`$  (see also ref. ).

The main conclusion of the previous discussion is the following: DWF and overlap fermions can be used only well outside the Aoki phase of their Wilson kernel. This situation is quenched-like: (even) for (dynamical) DWF or overlap simulations, the Boltzmann weight does not contain the determinant of the Wilson operator itself. Nevertheless, the spectral properties of the Wilson-operator kernel are crucial, and, for any ensemble of gauge-field configurations, we may (formally) introduce two quenched Wilson flavors and look for their Aoki phase.

When the mobility edge of the Wilson kernel is $`O(1)`$ in lattice units, chiral symmetry of DWF will be recovered exponentially with increasing $`N_s`$, for large $`\tau `$.121212 The situation is more complicated when considering the lattice renormalization of the effective Electro-Weak hamiltonian. Especially when power-divergent subtractions are involved, localized modes may still give rise to chiral symmetry violations which are not suppressed by any space-time separation. In this case, employing smeared links  and/or the “projection method” of ref.  may provide better control over the subtractions needed to recover chiral symmetry.  Well outside the Aoki phase we also expect the average localization length of the near-zero modes to be $`O(1)`$ in lattice units, and this guarantees the locality of the overlap operator, as well as of the generalized overlap operators obtained from DWF with $`a_5>0`$. In contrast, being inside the Aoki phase means that the mobility edges of both the Wilson kernel and $`\stackrel{~}{H}(M,a_5)`$ are zero. This corresponds to taking the limits $`q1`$ and $`\overline{l}\mathrm{}`$, where eqs. (10) and (12) cease to hold. Thus, DWF will develop long-range correlations in all five dimensions, and the (generalized) overlap operator defined by the $`N_s\mathrm{}`$ limit will become non-local, including for $`a_50`$.

Near the continuum limit, DWF and overlap fermions are local. The mobility edge and $`1/\overline{l}`$ both scale like the lattice cutoff, and $`\rho (0)`$ tends to zero rapidly for $`g_00`$ . But, for present-day simulations, it is unclear if $`1/\overline{l}`$ is large compared to e.g. the rho-meson mass. How, then, can one tell if a given set of simulation parameters lies safely outside the Aoki phase? At the very least, one should require that $`1/\overline{l}`$ will be bigger than the mass of all hadrons of interest. The issue definitely deserves further study.

For DWF, eq. (10) shows that, by monitoring the dependence of $`m_{res}`$ on both $`N_s`$ and $`\tau `$, one can extract the crucial spectral properties of $`\stackrel{~}{H}(M,a_5)`$. The mobility edge is determined in terms of $`q`$, and may be extracted from the $`N_s`$ dependence. The (dominant) localization length of the near-zero modes may be extracted from the $`\tau `$ dependence, and the constant $`c_1`$ provides information on the density of the near-zero modes. A well-behaved $`m_{res}`$ (cf. eq. (10)) also ensures the locality of the effective four-dimensional operator defined by the $`N_s\mathrm{}`$ limit. $`m_{res}`$ is routinely calculated in any new DWF simulation. For a lattice cutoff $`a^12`$ GeV, well-behaved $`m_{res}`$ have been obtained in quenched simulations with Iwasaki  and DBW2  gauge actions. Likewise, when overlap fermions are employed, it should become a routine practice to determine the localization properties of the overlap operator! In particular, the relation between the localization lengths of the overlap and of the near-zero modes should be studied in more detail.

Dynamical DWF  and overlap simulations are, and will be, very expensive. In a dynamical simulation the danger is that one will end up too close to, or even inside, the Aoki phase. In this case, one cannot maintain both chirality and locality.131313 We believe that this applies to present-day thermodynamical simulations carried out with a lattice cutoff $`a^11`$ GeV.  Having to give up on something, we believe that one should insist on locality, at the price of doing worse on chirality. The reason is that, unlike with approximate chiral symmetry (see below), very little is known about how to monitor for the physical consequences of deteriorating locality. Any non-locality of an operator that satisfies the GW relation should be regarded as the source of an unknown systematic error.

In a situation where the overlap operator (or generalizations to $`a_5>0`$) is non-local, locality could be maintained, for example, by using DWF with modest $`N_s`$.141414 If no pseudo-fermion fields are included, this is strictly local. For other approximate solutions of the GW relation see ref. .151515 Local approximations of the overlap exist, too. For example, a rational polynomial approximation may be represented as a continued fraction which, in turn, may be cast in the form of a five-dimensional action with nearest-neighbor coupling . This action is not yet local because it contains parameters which are functions of the minimal eigenvalue of $`H(m_0)`$, which in turn is a global property of the gauge-field configuration. If one fixes these parameters, an ultra-local five-dimensional action is obtained.  While violations of chiral symmetry in Ward identities will be non-negligible in this case, the well-established renormalization program allows us to subtract them. In principle, this is the same situation as with ordinary Wilson fermions. In practice, however, unlike Wilson fermions, as long as $`m_{res}`$ is a few MeVs (or less), it may be possible to carry out the subtractions successfully for a wide range of weak matrix elements.

Acknowledgements. We thank the organizers for a well-organized, pleasant meeting, and Philippe de Forcrand for discussions of the overlap operator. YS is supported by the Israel Science Foundation under grant 222/02-1. MG is supported in part by the US Department of Energy.


text:
# AC field induced quantum rectification effect in tunnel junctions

## Abstract

We study the appearance of directed current in tunnel junctions (quantum ratchet effect), in the presence of an external ac field $`f(t)`$. The current is established in a one-dimensional discrete inhomogeneous ”tight-binding model”. By making use of a symmetry analysis we predict the right choice of $`f(t)`$ and obtain the directed current as a difference between electron transmission coefficients in opposite directions, $`\mathrm{\Delta }T=T^{LR}T^{RL}`$. Numerical simulations confirm the predictions of the symmetry analysis and moreover, show that the directed current can be drastically increased by a proper choice of frequency and amplitudes of the ac field $`f(t)`$.

A great attention has been devoted to theoretical and experimental studies of a transport rectification in various physical, chemical and biological systems Prost ; Reinm . In particular this peculiar effect appears in the form of a directed current as a system is exposed to a time-dependent ac force with zero mean. Such a directed motion (current) has been observed in molecular motors Prost ; Julicher , in Josephson junction coupled systems Josmix ; MooijQuant , and in systems of cold Rb atoms in laser fields Schiavoni , just to name a few.

In most studies the appearance of directed current has been analyzed by making use of the model of a particle moving in the presence of both space and time periodic potentials Reinm ; Hangi ; FistPRE ; FlachZolEvt . The effects of dissipation and interaction with a heat bath have been taken into account, and in many cases the decrease of dissipation as a system approaches the Hamiltonian limit, leads to a substantial increase of the directed current FlachZolEvt . By making use of a symmetry analysis of the dynamic equations of motion it has been shown that the directed current occurs as a space-periodic potential is asymmetric (ratchet potential) and/or all important symmetries of an ac force, i.e. time-reversal and shift symmetry, are broken Reinm ; FlachZolEvt . Notice here, that the latter case can be easier realized in experiments. It has been established that more complex systems described by generic Bolzman transport equation FlachZolEvtepl , Fokker-Planck equation Hangi ; FistPRE ; FlachOvch , etc. also display a directed current. Moreover, the directed energy transport has been obtained in the case of interacting many particle systems described by nonlinear partial differential equations FFMZprl ; SolZol .

Most previous studies analyzing both the dissipative and Hamiltonian limits, were heavily based on a classical  nonlinear regime of particle motion. A next step is to obtain the directed transport in systems displaying quantum-mechanical behavior. The quantum regime of directed transport for a few particular systems has been studied in Refs. MooijQuant ; Goych ; Vinokur ; Hangi2 . It was shown that a dissipationless quantum system in a single energy band tight-binding approximation does not support directed current Goych , and although a quantum Brownian particle can display a directed motion and even numerous current reversal in the presence of an asymmetric ratchet potential, one still needs to take into account the dissipative effects Vinokur . Notice that a quantum ratchet effect has been observed in Josephson junction arrays MooijQuant  as the directed motion of a Josephson vortex in a ratchet potential with two interacting energy bands.

On the other hand there is a class of intrinsically quantum phenomena involving a particle tunneling through a potential barrier where effects connected with the dissipation in tunnel region can be diminished. The particular examples of systems displaying these phenomena are the ballistic regime in mesoscopic devices, various tunnel junctions, tunneling through quantum (molecular) wires, etc. Recently the directed current has been obtained for electrons that tunnel through the barrier containing the asymmetrically distributed energy levels in the presence of harmonic ac drive Hangi2 ; Hangi3 . However, in this case the dissipation caused by the coupling to the leads is crucial in order to obtain a nonzero directed current. Thus, it is interesting to obtain general conditions for the appearance of directed transport in tunnel (dissipationless in the tunnel region) systems that are subject to an externally applied ac drive.

In this Letter we consider electron tunneling through a one-dimensional potential barrier $`U(x)`$ in the presence of an externally applied ac force $`f(t)`$. Moreover, we will restrict ourselves to the elastic scattering case, i. e. the energy of incoming electron coincides with the energy of transmitted electrons. By making use of symmetry arguments we obtain the conditions for the directed current in such a system and verify these arguments by direct numerical simulations. We show how the directed current can be resonantly enhanced by a proper choice of the frequency and amplitudes of ac drive. Notice here, that the obtained current can be considered as a particular example of the widely discussed quantum pump effect Qpump1 ; Qpump2 ; Buttiker .

In the absence of dissipation the propagation of electrons through the potential barrier $`U(x)`$ ($`U(x)_{x\pm \mathrm{}}0`$) is described by the one-dimensional Schrödinger equation. The externally applied ac force $`f(t)`$ induces a time-dependent potential that is odd in space, i.e. $`xf(t)`$. The crucial characteristics of electron propagation is the transmission coefficient $`T(E)`$ which in the elastic case depends on the energy of electron $`E`$. Moreover, we will distinguish the electron transmission coefficients in the opposite directions: $`T^{LR}(E)`$ as the electron moves from left to right and $`T^{RL}(E)`$ as the electron moves from right to left. Thus, the directed current in such a system appears if a symmetry is broken and the difference  $`\mathrm{\Delta }T(E)=T^{LR}(E)T^{RL}(E)`$ is not zero. The symmetry properties of the transmission coefficient $`T(E)`$ can be analyzed by making use of the Green function method Econ  and especially its representation in the form of path integral Feynm . Indeed, the transmission coefficient $`T(E)`$ is written in the form:

$$T(E)_{\mathrm{}}^{\mathrm{}}𝑑te^{\frac{iEt}{\mathrm{}}}G(x_1,x_2;t),$$
(1)
where the coordinates $`x_1`$ and $`x_2`$ are located on the different sides of the barrier. Thus the symmetry of transmission coefficients $`T^{LR(RL)}(E)`$ and correspondingly the absence of directed current is determined by a symmetry of the Green function $`G(x_1,x_2;t)`$ with respect to the permutation of $`x_1`$ and $`x_2`$. In order to obtain the condition allowing a nonzero directed current we represent the Green function in the form of the path integral Feynm :

$$G(x_1,x_2;t)=D[u(t)]e^{\frac{iS(u(t);x_1,x_2)}{\mathrm{}}}=$$

$$=D[u(\tau )]e^{\frac{i}{\mathrm{}}_{\mathrm{}}^\tau 𝑑\tau \frac{m_{eff}}{2}(\frac{du}{d\tau })^2U(u(\tau ))+u(\tau )f(\tau )}.$$
(2)
Here, $`m`$ is the electron effective mass, and all paths $`u(\tau )`$ start from the coordinate $`x_1`$ at $`\tau =\mathrm{}`$ and pass the point with the coordinate $`x_2`$ at $`\tau =t`$. A most important symmetry transformation is time reversal. We notice that time reversal $`\tau \tau `$ changes (permutes) the coordinates $`x_1`$ and $`x_2`$, and the Green function $`G(x_1,x_2;t)`$ is invariant with respect to this permutation and correspondingly the directed current is absent, provided $`f(t)`$ is symmetric comment :

$$f(t)=f(t)$$
(3)
A simple consequence of such a time-reversal symmetry is that the directed current vanishes for an arbitrary potential $`U(x)`$ in the absence of an ac force.

Next, we consider another symmetry operation: reflection in space. In this case the symmetry operation $`xx`$, and correspondingly $`uu`$ in the integral of Eq. (2), changes the coordinates $`x_1`$ and $`x_2`$ but leaves the Green function $`G(x_1,x_2;t)`$ invariant, provided the potential $`U(x)`$ is symmetric and the ac force is shift symmetric:

$$U(x)=U(x);f(t)=f(t+\frac{\pi }{\omega }),$$
(4)
where $`\omega `$ is the period of ac force.

It is interesting to mention that the conditions (3) and (4) of the absence of directed transport obtained for the quantum-mechanical system, coincide with ones obtained for classical dynamical systems in Hamiltonian limit FlachZolEvt ; FlachZolEvtepl ; FFMZprl . Thus, a simplest choice to obtain the directed current is to use the symmetric potential $`U(x)`$ and the ac force $`f(t)`$ allowing to break the shift symmetry and time-reversal symmetry

$$f(t)=f_1\mathrm{sin}\omega t+f_2\mathrm{sin}(2\omega t+\phi ).$$
(5)
Note that only for the phase shift $`\phi =\pm \pi /2`$ the ac force $`f(t)`$ possesses the time-reversal symmetry, and the directed current has to vanish.

To verify the above presented analysis and also to study the dependence of the directed current on the frequency and amplitudes of the ac drive, we consider a particular example of a tunnel junction, namely a large and wide barrier between two narrow-band electrodes (Fig. 1). The ac force of the type (5) is applied to the barrier region. In a simplest case this system can be described by a standard tight-binding model in the presence of a time-dependent scattering potential:

$$i\mathrm{}\dot{\psi }_n=c_0^2(2\psi _n\psi _{n+1}\psi _{n1})+U_n\psi _nf_n(t)\psi _n.$$
(6)
The potential $`U_n`$ and $`f_n(t)`$ have the form:

$$U_n=\{\begin{array}{cc}\hfill U_0,& 2n2\hfill \\ \hfill 0,& n<2;n>2.\hfill \end{array}$$

$$f_n(t)=\{\begin{array}{cc}\hfill nf(t),& 2n2\hfill \\ \hfill 0,& n<2;n>2.\hfill \end{array}$$

For simplicity the hopping between the sites determined by $`c_0`$, is assumed to be the same in the electrodes and in the barrier region. Note here, that this model can be directly used also for the analysis of electron propagation through the periodic chain of impurities with symmetrical (see, Fig. 1) or asymmetrical distribution of energy levels Hangi2 ; Hangi3 .

We use $`c_0=0.1`$ to ensure that the case of elastic scattering (a one channel scattering) was realized. The height of the barrier was fixed $`U_0=1`$ and thus, in the absence of ac drive the transmission coefficient was negligibly small ($`10^{12}`$). In order to resonantly enhance the transmission coefficient and the directed current the frequency $`\omega =0.5`$ was used. For this particular value of $`\omega `$ both harmonics in (5) give a contribution to the resonant enhancement. Such an enhancement of the transmission coefficient is due to a well known photon assisted tunneling. As the ac drive is applied, the electron can absorb one or two photons, then propagate through the barrier region with the enhanced energy $`\stackrel{~}{E}=E+2\mathrm{}\omega U_0`$ and emit the phonons at the end of this region. The transmission coefficient $`T(E)`$ for such a process can be large and moreover, can be different for electrons propagating in different directions.

To calculate the transmission coefficient we turn to a numerical investigation. We developed a scheme that generalizes the one given in FCret , and allows to compute the transmission coefficient for any time-periodic scattering potential. The details of this method can be found in FFMtr , and this scheme has been used in order to calculate the phonon scattering by time-periodic and localized in space breathers FFMtr .

The dependence of the computed transmission coefficient $`T^{LR}(q)`$ on the wave vector $`q`$ of electron propagating from left to right is shown in Fig. 2. Notice here that in our model the wave vector $`q`$ is determined by a standard relationship: $`E=4c_0^2\mathrm{sin}^2(q/2)`$. As expected the transmission coefficient drastically increases and moreover, displays the effect of resonant tunneling for particular values of the energy $`E`$ of a propagating electron. For these values of energy the transmission coefficient is close to one. Notice that the resonant transmission obtained for the electron wavevector $`q=\pi /2`$ has a simple physical origin. Indeed, for this particular energy the resonant condition $`qL=2\pi `$, where $`L`$ is the length of the barrier region, is satisfied and the transmission has a maximum. As the amplitudes of ac force $`f_{1,2}`$ or the phase shift $`\phi `$ vary additional resonances appear in the dependence $`T^{LR}(q)`$ (see Fig. 2). These resonances in $`T^{LR}(q)`$ are due to the resonant propagation of an electron with enhanced energy $`\stackrel{~}{E}=E+2\mathrm{}\omega `$ through the ac force dependent energy levels of a barrier region.

Moreover, we observed a strong dependence with a sign change of the difference between transmission coefficients $`\mathrm{\Delta }T(E)=T^{LR}(E)T^{RL}(E)`$ on the phase shift $`\phi `$ (see Fig. 3). As it was expected from generic symmetry analysis, $`\mathrm{\Delta }T(E)`$ is practically zero as the phase shift $`\phi =\pm \pi /2`$. The value of $`\mathrm{\Delta }T(E)`$ strongly changes with the amplitudes of ac drive, and the maximum value of $`\mathrm{\Delta }T(E)0.043`$ (around $`7.5\%`$ from the value of $`T(E)`$) has been found for particular values of $`f_{1,2}`$.

Notice, here that an increase of the spatial extension of the ac drive ”spot” can lead to a substantial decrease of both transmission coefficient and directed current. It is due to a specific of our model where a small value of coupling $`c_0`$ has been chosen.

The physical origin of the considered rectification effect is the quantum-mechanical interference between various paths of an electron with different absorption (emission) of photons. For this particular case of ac induced resonant propagation in tunnel junctions, this interference is especially transparent. As an electron propagates from left to right it absorbs one or two photons on the left side of a junction, and after the propagation, emits the photons on the right side of the junction. The amplitude of this process is $`A(f_1^2+if_2e^{i\phi })(f_1^2+if_2e^{i\phi })`$, where $`A`$ is the amplitude of electron transmission with an enhanced energy. Similarly, for the electron propagating from right to left we obtain the amplitude $`A(f_1^2if_2e^{i\phi })(f_1^2if_2e^{i\phi })`$, and correspondingly, the difference in the transmission coefficients occurs, which is proportional to $`\mathrm{cos}(\phi )`$.

In order to observe this resonant rectification effect the ac drive of the frequency that is a half of the barrier height has to be used. Moreover, the second harmonic also has to be present. Thus, it can be obtained with the standard infrared laser sources if the barrier height $`U_0`$ is around $`0.1eV`$. Our results can be used not only for tunnel junctions but also for the wave propagation through various transmission lines, e. g. Josephson junctions arrays, in the presence of both a localized static scattering potential $`U_0`$ and an externally applied mixed ac drive of frequencies $`\omega =U_0/(2\mathrm{})`$ and $`2\omega `$.

This work was supported by the Deutsche Forschungsgemeinschaft and the European Union through LOCNET HPRN-CT-1999-00163. M. V. F. thank the Alexander von Humboldt Stiftung for partial supporting this work.