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# Tests for Cosmological Evolution of a Brane Universe Model

## 1 Introduction

Brane world cosmology seems to provide an alternative explanation for the present accelerating stage of the Universe without introducing either a cosmological constant or an evolutional quintessence-like component. The basic idea in these scenarios is the existence of a higher dimensional bulk in which our Universe is sitting as a hypersurface, named 3-brane. The particle physics standard model matter fields are located in the brane while gravity propogates in all dimensions, namely bulk. The large extra dimensions also can solve the mass hierarchy problem of the standard particle physics model. Previously it has been assumed that the extra dimensions are compact to be unobservable small, as the so-called Kaluza-Klein model. Recently Randall and Sundrum relaxed the constraints of Kaluza-Klein model and proposed a new idea  that the extra dimension is noncompact, which was also proposed earlier by Wesson (and for the equivalence between them see for example, J.Leon,Mod.Phys.Lett.A16 (2001) 2291), i.e., the extra dimension is large and conceivable.

The relativistic Friedmann Lemaitre cosmology model (FLCM) is very successful to describe the evolution history of the Universe from the ” First three Minutes”. Any alternative models should match the FLCM explanations to the later stage evolutions of the Universe at certain points. How to test the Randall-Sundrum model? The best way is to investigate its cosmological effects, which can provide constraints on these type of models. Binetruy et al. have researched the cosmological evolution of the Universe and shown that the equations governing the cosmological evolution of the brane will be different from the analogous Friedmann equations of standard cosmology , i.e., the energy density of the brane Cosmology appears quadratically in the new Friedmann equation in contrast with the linear behavior of the usual equation. To reconcile brane cosmology with the standard cosmological scenario, they put a cosmological constant in the bulk and introduce in the brane, in addition to ordinary matter fields, a constant tension that exactly compensates the bulk cosmological constant, so that the quadratic term would be cancelled, to leave the linear term dominated in low energy evolution stages as argued. In this paper we mainly discuss the additional quadratic brane density term of the brane cosmology model which is obviously different from the standard Friedmann one, trying to give more qualitative relations to see the effects from the unconstrained tension parameter, with the hope to give more physics limits to the parameter.

First, we briefly review the solutions presented by Binetruy et al, from their generalized Friedmann equation,

$$\frac{\dot{a}_0^2}{a_0^2}=\frac{\kappa ^4}{36}\rho _b^2+\frac{C}{a_0^4}\frac{k}{a_0^2}+\frac{\kappa ^2}{6}\rho _B$$
(1)
where $`a_0`$ is scale factor in brane when the coordinate of the fifth dimension $`y=0`$. The constant $`\kappa `$ is related to the five-dimensional Newton’s constant $`G_{(5)}`$ and the five-dimensional reduced Planck mass $`M_{(5)}`$ by the relations $`\kappa ^2=8\pi G_{(5)}=M_{(5)}^3`$. The $`\rho _B`$ and $`\rho _b`$ are the energy density in bulk and in brane respectively. The $`C`$ is an integral constant that may be interpreted as a dark radiation term for the sake of radiation dominated behavior form, and $`k`$ is the spatial curvature. From Eq.(1), we know that square of Hubble parameter $`H^2=\dot{a}_0^2/a_0^2`$ is quadric of the energy density in brane $`\rho _b`$ , while it is linear to $`\rho _b`$ in the standard cosmology. So it must be able to be reduced to the standard theory, i.e. linear to $`\rho _b`$, if it is reasonable. Binetruy, et al. assumed that the energy density in the brane could be decomposed in two parts,

$$\rho _b=\rho _\mathrm{\Lambda }+\rho $$
(2)
where $`\rho _\mathrm{\Lambda }`$ is a constant that represents an intrinsic tension of the brane and $`\rho `$ stands for the ordinary energy density in cosmology. Substituting in Eq.(1) one gets

$$\frac{\dot{a}_0^2}{a_0^2}=\frac{\kappa ^2}{6}\rho _B+\frac{\kappa ^4}{36}\rho _\mathrm{\Lambda }^2+\frac{\kappa ^4}{18}\rho _\mathrm{\Lambda }\rho _b+\frac{\kappa ^4}{36}\rho _b^2+\frac{C}{a_0^4}\frac{k}{a_0^2}$$
(3)
Following Randall and Sundrum, Binetruy, et al. by choosing $`\rho _\mathrm{\Lambda }`$ such that

$$\frac{\kappa ^2}{6}\rho _B+\frac{\kappa ^4}{36}\rho _\mathrm{\Lambda }^2=0$$
(4)
and we then get

$$\frac{\dot{a}_0^2}{a_0^2}=\frac{8\pi G}{3}(\rho +\frac{\rho ^2}{2\lambda })+\frac{C}{a_0^4}\frac{k}{a_0^2}$$
(5)
where it is assumed that $`8\pi G=\frac{\kappa ^4\rho _\mathrm{\Lambda }}{6}`$ and $`\lambda =1/\rho _\mathrm{\Lambda }`$. If the brane tension parameter $`\lambda \mathrm{}`$ and the integral constant $`C=0`$,Eq.(5) will be reduced to the standard Friedmann equation

$$\frac{\dot{a}_0^2}{a_0^2}=\frac{8\pi G}{3}\rho \frac{k}{a_0^2}$$
(6)
Throughout this paper we neglect the possibility of the existence of a cosmological constant on the brane for the early universe evolution and for simplicity, to focus on the brane tension effects. For the inclusion of a cosmological constant or a quintessence-like scalar field with negative equation of state is now under our consideration in another work to appear.

We have in addition the usual equation of conservation for the energy-momentum tensor of the cosmic fluid given by

$$\dot{\rho }+3H(p+\rho )=0$$
(7)
In this paper, we assume that the integral constant $`C`$ in Eq.(5) is equal to zero for simplicity, or for the later evolutions of the Universe the dark radiation term negligible, and $`k=0`$ as the recent observational data suggest that the Universe is flat. In this framework we mainly discuss several classical observational tests for this enlarged brane cosmology model to see the effects of the additional term.

## 2 The critical density

It is convenient to discuss dimensionless quantity as we often do in physics investigation. In the standard cosmology, for convenience, the density fraction of the world models is expressed in terms of a critical density, which is defined to be the density when the curvature $`k=0`$, i.e., $`\rho _c^{standard}=3H^2/8\pi G`$.It is similar that we can define the critical density in the brane Universe models. By choosing the integral constant $`C=0`$ in Eq.(5), we get

$$H^2=\frac{\dot{a}^2}{a^2}=\frac{8\pi G}{3}(\rho +\frac{\rho ^2}{2\lambda })\frac{k}{a^2}$$
(8)
where, for convenience, we have omitted the subscript of the scale factor, which would not lead to confusion in this paper. By assuming the curvature $`k=0`$ in Eq.(6), we deduced the critical density

$$\rho _c=\sqrt{\lambda ^2+\frac{3H^2\lambda }{4\pi G}}\lambda $$
(9)
For convenience, we define the dimensionless brane tension parameter $`\lambda ^{}=8\pi G\lambda /3H_0^2`$. Note that the critical $`\rho _c`$ is a monotone increasing function of brane tension parameter $`\lambda ^{}`$, and that when $`\lambda \mathrm{}`$, $`\rho _c`$ reduces to $`\rho _c^{standard}`$, as we expect. More details of the relationship between the critical density $`\rho _c`$ and brane tension parameter are shown in Figure 1. The critical density sharply increases with $`\lambda `$ in the lower values of $`\lambda ^{}`$, and the curve becomes flat when $`\lambda ^{}>2`$. When $`\lambda ^{}`$ is in larger values,in the Eq.(8), the linear term is the leading term, and the quadratic term gives small correction to the standard Friedmann equation; when $`\lambda `$ is in smaller values, the quadratic term becomes dominated, which indicates that the brane tension plays an important role in the energy density of the brane cosmology model.

## 3 A general evolution solution of the brane Universe

In the standard cosmology, one usually uses the comoving coordinates to describe the dynamical evolution states, in which the coordinates of any place don’t vary with time, and the evolution of the Universe is described by a scale factor that is a function of cosmic time. If one knows the relationship between the scale factor and the cosmic time, then the global dynamical behavior about the evolution of the Universe is clear. For example, one can directly deduce the Hubble parameter and the deceleration parameters as functions of time, and the dependence relation of the luminosity distance on redshift, and so on. So for a cosmological model to get its dynamical evolution solution, we will be able to obtain kinds of observable quantities to be compared with the experimental data for the model testings.

In this section we will consider a general case, where the state equation of matter and energy is

$$p=w\rho $$
(10)
and $`w`$ is assumed to be a constant for simplicity in this paper. From Eqs.(7) and (10) , one gets

$$\rho =\rho _0a^n$$
(11)
where $`\rho _0`$ is a constant standing for the energy density of the Universe today, $`n`$ is a parameter related to the equation of state parameter w by $`n=3(1+w)`$. For recent observational data strongly suggest that the Universe is flat, i.e. $`k=0`$, so we only investigate the case when $`k=0`$ . Substituting Eq.(11) in Eq. (8) and taking $`k=0`$, we get

$$H^2=H_0^2\mathrm{\Omega }_0a^n+\frac{H_0^2\mathrm{\Omega }_0^2}{2\lambda ^{}}a^{2n}$$
(12)
where $`H_0`$ is the Hubble parameter today, $`\mathrm{\Omega }_0`$ and $`\lambda ^{}`$ are defined by $`\mathrm{\Omega }_0=3H_0^2\rho _0/8\pi G`$ and $`\lambda ^{}=8\pi G\lambda /3H_0^2`$ respectively. Assuming the initial condition $`a(t)|_{t=0}=0`$, we get a general solution of Eq.(12)

$$\begin{array}{cc}a(t)=\left[\left(\frac{\sqrt{n^2H_0^2\mathrm{\Omega }_0}}{2}t+\sqrt{\frac{\mathrm{\Omega }_0}{2\lambda ^{}}}\right)^2\frac{\mathrm{\Omega }_0}{2\lambda ^{}}\right]^{1/n}\hfill & n>0\hfill \\ a(t)\mathrm{exp}\left(\sqrt{\frac{2\lambda ^{}H_0^2\mathrm{\Omega }_0}{2\lambda ^{}+\mathrm{\Omega }_0}}t\right)\hfill & n=0\hfill \end{array}$$
(13)
The last solution is consistent with the inflation explanation if the energy scale is very high or we may use it to describe the Universe later accelerating expanding stage without a cosmological constant when the energy scale is very low, as observed today. Assuming $`\mathrm{\Omega }_0=1`$, we get the relationship between the scale factor and the cosmic time with different parameters respectively, which are shown in Figure 2. Comparing the two curves about $`n=2`$, we find that for the brane tension parameter smaller, the scale factor $`a`$ will increase faster, and for the case of $`n=3`$ we get the same conclusion. In another way, the curves with larger state equation parameter $`n`$ grow faster in one Hubble time scale in contrast to ones with smaller parameter $`n`$ when we fix the value of $`\lambda ^{}`$, for example 10.

## 4 The deceleration parameter

Following the fact that our Universe is expanding, one may ask a question that the expansion of the Universe is accelerating or decelerating, or how fast it expands. So, besides the Hubble parameter, the deceleration parameter is another important parameter describing the evolution of the Universe to measure the rate of slowing of the expansion , which is defined by

$$q=\frac{a\ddot{a}}{\dot{a}^2}$$
(14)
where $`q`$ is dimensionless. Substituting Eq.(12)and its derivative in Eq.(14), one gets

$$q=\frac{(n2)\lambda ^{}a^n+(n1)\mathrm{\Omega }_0}{2\lambda ^{}a^n+\mathrm{\Omega }_0}$$
(15)
In the standard cosmology, the deceleration parameter $`q`$ is a function of the present density parameter $`\mathrm{\Omega }_0`$ and the state equation parameter $`n`$. It is here also a function of the brane tension parameter $`\lambda ^{}`$ in the brane cosmology, which we can see from the above equation. In the present epoch the scale factor can be set $`a=1`$, so we can get the deceleration parameter today,

$$q_0=\frac{(n2)\lambda ^{}+(n1)\mathrm{\Omega }_0}{2\lambda ^{}+\mathrm{\Omega }_0}$$
(16)
Figure 3 shows that the relationship between the present deceleration parameter and the brane tension parameter $`\lambda ^{}`$ for $`n=2,3,4,`$ respectively. The present deceleration parameter is a monotone function of the brane tension parameter.The present deceleration parameter sharply falls for lower values of the brane tension parameter, and the curves become flat when $`\lambda ^{}>2`$.

From mainly the recent SN Ia and Cosmic Microwave Background observations a cosmological constant-like dark energy may exist today which powers the Universe expansion accelerating with the decelerating parameter -1¡ q ¡0. Therefore this observational constraint is not satisfied in the present model without a cosmological constant-like term. Certainly we need more SN Ia observational data to confirm the important constraint that is just the main mission of the near future SNAP project. When the brane parameter approches infinite large, as in the low energy scale case in our present discussion, the decelerating parameter goes to the standard cosmological one without the dark energy existence. The brane world cosmology model with a cosmological constant-like term for a possible negative decelerating parameter is under our investigation in the paper to appear, but the analytic relations are more complicated than the present ones .

## 5 The cosmic time-redshift relation and the age of brane Universe

An important result for many of cosmology models is the relation between cosmic time $`t`$ and redshift $`z`$, from which one can calculate the age of the Universe. So one can compare the calculated age of the Universe and the age of the oldest stars in globular clusters to give constraints on the cosmological models. Because $`a=(1+z)^1`$, it follows immediately from Eq.(12) that

$$\frac{dz}{dt}=(1+z)\left[H_0^2\mathrm{\Omega }_0(1+z)^n+\frac{H_0^4\mathrm{\Omega }_0^2}{2\lambda ^{}}(1+z)^{2n}\right]^{1/2}$$
(17)
Cosmic time $`t`$ measured from the Big Bang following by the integration

$$t(z)=_0^t𝑑t=\frac{1}{H_0}_{\mathrm{}}^z\frac{dx}{(1+x)\left[\mathrm{\Omega }_0(1+x)^n+{\displaystyle \frac{\mathrm{\Omega }_0^2}{2\lambda ^{}}}(1+x)^{2n}\right]^{1/2}}$$
(18)
This integral is difficult to evaluate, so we only work out the numerical solutions for different values of the brane tension parameter, which are shown in Figure 4. The cosmic time $`t`$ is a decreasing function of the redshift $`z`$. From the curves for $`\lambda ^{}=10`$, we can see that larger state equation parameter implies larger age of the Universe; from the two curves for fixed $`n=3,\lambda ^{}=10`$ and 100 respectively, we know that larger brane tension parameter also implies larger age of the Universe.

## 6 The dependence of luminosity distance on redshift

Hubble parameter is one of the best parameters describing the evolution of Universe, to express the expanding rate, but it can’t be measured directly. We have to measure it indirectly, i.e., to deduce it from other parameters which can be measured. In the standard cosmology, one gets its value from Hubble’s law, which is the linear relationship between the “distance” to a galaxy and its observed redshift. So if we know the relationship between the “distance” and the redshift, we will know the value of the Hubble parameter. Usually, one uses the luminosity distance as the “distance” to a galaxy, which is defined by $`d_L^2/4\pi `$, where $``$ is the absolute luminosity of a galaxy and $``$ is the measured energy flux, i.e., the energy per time per area measured by a detector.

In order to compare the results of the model with cosmological tests we must deduce the relationship between the luminosity distance and the redshift from other relations, see Refs . The deduced relationship between the luminosity distance and the redshift from the relationship between Hubble parameter and the redshift, as follows

$$d_L=(1+z)\{\begin{array}{cc}\mathrm{sin}(\sqrt{|\mathrm{\Omega }_k|}d_C)/\sqrt{|\mathrm{\Omega }_k|}\hfill & k=1\hfill \\ d_C\hfill & k=0\hfill \\ \mathrm{sinh}(\sqrt{|\mathrm{\Omega }_k|}d_C)/\sqrt{|\mathrm{\Omega }_k|}\hfill & k=1\hfill \end{array}$$
(19)
where $`d_C`$ is defined by

$$d_C=_0^zH_0\frac{dx}{H(x)}$$
(20)
Substituting $`a=(1+z)^1`$ in Eq.(12), we get

$$H(z)=H_0\left[\mathrm{\Omega }_0(1+z)^n+\frac{\mathrm{\Omega }_0^2}{2\lambda ^{}}(1+z)^{2n}\right]^{1/2}$$
(21)
Figure 5 shows the relationship between the luminosity distance and the redshift when brane tension parameter $`\lambda ^{}`$ and state equation parameter $`n`$ are taken to various values respectively. The curves about $`\lambda ^{}=10`$ show that the luminosity distance increases faster as the redshift increases when the state equation parameter $`n`$ is smaller. From the two curves when $`n=3`$ and $`\lambda ^{}`$ is equal to $`10,100`$ respectively, we know how the brane tension parameter affects the dependence of luminosity distance on the redshift,i.e., when $`\lambda ^{}`$ is larger the luminosity increases faster as the redshift increases.

## 7 Conclusions

In this paper, following the framework of Binetruy et al., we investigated kinds of cosmological effects of the brane Universe without the explicit a cosmological constant-like term. First, we deduced the critical density in the brane Universe, which is different from that in the standard cosmology and is a function of brane tension parameter. Then we found a general solution of the brane Universe and discussed the dependence of the scale factor on the brane tension parameter as well as the state equation parameter. We discussed the relationship between the deceleration parameter and the brane tension parameter, and found that the deceleration is a monotone decreasing function of the brane tension parameter $`\lambda ^{}`$. We also discussed the cosmic time -redshift relation and the dependence of the age of the brane Universe on the brane tension parameter. Finally, we discussed the dependence of luminosity distance on the redshift for different values of the brane tension parameter $`\lambda ^{}`$ and the state equation parameter.

We illustrate that when the brane parameter goes infinite large all the results approach the standard Friedmann cosmology ones without a cosmological constant-like term. The dark energy can be accomodated in the standard Friedmann cosmology based on the relativistic gravitational theory, G.R. with a cosmological constant-like term that may accelerate our deep understanding to the implying physical world as well as the fundamental theories describing it, and it can also be possiblly interpreted in the extended gravity scenarios and cosmological models, which attract our further continnuous research work.

So far brane cosmology is still under frequent discussions with many theoretical speculations, like the interesting one by using it trying to describe the Universe accelerating observations. Surely, we can argue that for the low energy limit the brane cosmology model can be returned the standard cosmology model. But for trying to explore the matching conditions we need more detail analysis to the universe classical tests with the brane tension parameter.

Acknowledgements

The paper has been improved greatly with the comments from communication with Dr. T.Harko, who has provided many instructive advice. The final writtings of this paper is finished in X.H.Meng’s academic visit at Hiroshima University supported from JSPS Fellowship. He is very grateful to the theoretical physics group for their extended hospitality to him, especially Dr.T.Inagaki who provides him lots of helps and makes his stay convenience and enjoyable. The author has also benefited a lot from discussions with many people, especially, Profs. X.P.Wu, Y.Q.Yu, D.H.Zhang, X.M.Zhang, Y.Z.Zhang, and Y.Zhang. This work is supported by grant of No. NK-BRSF G19990753 from Ministry of Science and Technology of China


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# First-principles calculations of spin spirals in Ni2MnGa and Ni2MnAl

## I Introduction

Materials showing strong coupling between the magnetic and structural properties are interesting from the technological point of view. Tb-Dy-Fe alloys (Terfenol-D, already in commercial use ) exhibit magnetic field induced strains of $``$ 0.1 % based on the magnetostriction phenomenon Clark (1980). On the other hand, Ni-Mn-Ga alloys close to the Ni2MnGa stoichiometry show strains up to 10 % with moderate magnetic fields Murray et al. (2000); Heczko et al. (2000); Sozinov et al. (2002). The mechanism of this phenomenon, the magnetic shape memory (MSM) effect, is based on the magnetic-field-induced movement of structural domains (twin variants) and is different from ordinary magnetostriction James and Hane (2000). The basic magnetic properties related to the MSM effect include the saturation magnetic moment and the magnetic anisotropy which have been studied earlier for Ni2MnGa Ayuela et al. (2002); Enkovaara et al. (2002). Here, we probe deeper into the magnetic properties of Ni2MnGa and an other MSM candidate, Ni2MnAl, by studying non-collinear magnetic configurations which also enables one to consider finite temperature effects in a natural way.

Although one ingredient in the MSM effect is a structural transformation (martensitic transformation) from a cubic structure to a lower-symmetry structure upon cooling, we concentrate here only in the high temperature phase. In this phase Ni2MnGa has the cubic L21 structure (see Fig. 1) as shown by x-ray and neutron diffraction measurements Webster (1969); Webster et al. (1984). The magnetic order is ferromagnetic and most of the magnetic moment originates from Mn Webster et al. (1984); Ayuela et al. (2002). In the stoichiometric compound the Curie temperature is about 370 KWebster et al. (1984) and decreases when increasing the Ni content Vasil’ev et al. (1999). On the other hand, Ni2MnAl is less studied and its structure and magnetic configuration do not seem to be perfectly understood. On the structural side, both L21 and disordered B2 structures are reported Ziebeck and Webster (1975); Morito et al. (1998); Fujita et al. (2000); Acet et al. (2002); L. Mañosa et al. (2002) depending on the thermal treatment. The magnetic configuration is found to be ferromagnetic with Curie temperatures between 300 K and 400 K in Ref. Fujita et al., 2000 and antiferromagnetic or spiral in Refs. Ziebeck and Webster, 1975; Morito et al., 1998. The magnetic moment comes mainly from Mn atoms also in this compound Ziebeck and Webster (1975); Ayuela et al. (1999). It seems that the ground state magnetic configuration depends on the underlying crystal structure. Here we address the possibility of non-collinear magnetic configurations in the L21 structure.

Although the original formulation of the local-spin-density approximation von Barth and Hedin (1972) of density-functional theory allowed non-collinear magnetic order, first-principles calculations for this aspect have started only recently (for a review see Ref. Sandratskii, 1998). One application has been the study of non-collinear ground states for example in $`\gamma `$-Fe Sandratskii and J. Kübler (1992); Bylander and Kleinman (1999); K. Knöpfle et al. (2000) or in frustrated antiferromagnets Kurz et al. (2001); Hobbs and Hafner (2000). In addition, the non-collinear formulation enables studies of finite temperature properties of magnetic materials. As the dominant magnetic excitations at low temperatures are spin waves which are non-collinear by nature, it is possible to determine the magnon spectra and ultimately the Curie temperature from first principles Rosengaard and Johansson (1997); Uhl and J. Kübler (1996); Halilov et al. (1998); Pajda et al. (2001). Most of the previous work has been done for elements or compounds with only one magnetic constituent. We study here systems with several magnetic atoms and show how the interaction between different magnetic sublattices can give rise to interesting effects.

The paper is organized as follows. Some general properties of spin spirals are discussed in Sec. II followed by the description of the computational scheme in Sec. III. We study the total energy and magnetization with spiral magnetic orderings and estimate the Curie temperature in Sec. IV and finally we conclude in Sec. V.

## II General properties of spin spirals

The magnetic configuration of an incommensurate spin spiral shows the magnetic moments of certain atomic planes varying in direction. The variation has a well-defined period determined by a wave vector $`𝒒`$. When the magnetic moment is confined to the lattice sites the magnetization $`𝑴`$ varies as

$$𝑴(𝒓_n)=m_n\left(\begin{array}{c}\mathrm{cos}(𝒒𝒓_n+\varphi _n)\mathrm{sin}(\theta _n)\\ \mathrm{sin}(𝒒𝒓_n+\varphi _n)\mathrm{sin}(\theta _n)\\ \mathrm{cos}(\theta _n)\end{array}\right),$$
(1)
where polar coordinates are used and $`m_n`$ is the magnetic moment of atom $`n`$ with a phase $`\varphi _n`$ at the position $`𝒓_n`$. Here, we consider only planar spirals, that is $`\theta _n=\pi /2`$ which also gives the minimum of the total energy. The magnetization of Eq. (1) is not translationally invariant but transforms as

$$𝑴(𝒓+𝑹)=D(𝒒𝑹)𝑴(𝒓),$$
(2)
where $`R`$ is a lattice translation and $`D`$ is a rotation around the $`z`$-axis. A spin spiral with a magnetization in a general point $`𝒓`$ in space can be defined as a magnetic configuration which transforms according to Eq. (2). As the spin spiral describes a spatially rotating magnetization, it can be correlated with a frozen magnon.

Because the spin spiral breaks the translational symmetry, the Bloch theorem is no more valid. Computationally, one should use large supercells to obtain total energies spin spirals. However, one can define generalized translations which contain translations in real space and rotations in spin space Herring (1966); Sandratskii (1991). These generalized translations leave the magnetic structure invariant and lead to a generalized Bloch theorem. Therefore the Bloch spinors can still be characterized by a $`𝒌`$-vector in the Brillouin zone, and can be written as

$$\psi _k(𝒓)=e^{i𝒌𝒓}\left(\begin{array}{c}e^{i𝒒𝒓/2}u_k(𝒓)\hfill \\ e^{+i𝒒𝒓/2}d_k(𝒓)\hfill \end{array}\right).$$
(3)
The functions $`u_k(𝒓)`$ and $`d_k(𝒓)`$ are invariant with respect to lattice translations having the same role as for normal Bloch functions. Due to this generalized Bloch theorem the spin spirals can be studied within the chemical unit cell and no large supercells are needed.

Although the chemical unit cell can be used, the presence of the spin spiral lowers the symmetry of the system. Only the space group operations that leave invariant the wave vector of the spiral remain. When considering the general spin space groups, i.e. taking the spin rotations into account, the space group operations which reverse the spiral vector together with a spin rotation of $`\pi `$ around the x-axis are symmetry operations Sandratskii (1991).

Basically, the spin spiral relates only the magnetizations in the different primitive cells. However, the symmetry properties constrain the magnetization which we discuss here in the context of the L21 structure. The primitive cell of the L21 structure (one fourth of the cubic cell shown in Fig. 1) contains four atoms, two Ni, one Mn and one Ga or Al atom. In the full cubic symmetry the two Ni atoms are equivalent but this equivalence can be broken when the spin spiral lowers the symmetry of the system. If the spiral wave vector is in the  direction the two Ni atoms are no longer equivalent under space group operations. Considering also the spin rotations, the phases $`\varphi _n`$ of the two Ni magnetizations are opposite as the atoms are related by space inversion. If the two Ni atoms are treated equivalent (when allowed by the spiral symmetry) are constrains for the phases of Ni moments even stronger. If the magnetic moments of Ni within the primitive cell are $`𝑴(𝒓_1)=m_1cos(\varphi _1)=𝑴(𝒓_2)`$, the magnetic moment in the neighbouring cell at $`𝒓_1`$ is $`𝑴(𝒓_1)=m_1cos(\varphi _1)`$. On the other hand, the Ni atoms at $`𝒓_1`$ and at $`𝒓_2`$ are connected by a lattice translation, so that according to Eq. (2) $`𝑴(𝒓_2)=m_1cos(\varphi _1+𝒒𝑹)`$ and one has the relation $`\varphi _1=\varphi _1+𝒒𝑹`$ for the phase. In order to obtain the true minimum energy configuration it may be necessary to treat the Ni atoms as inequivalent (i.e. lower the symmetry of the system) so that the above relation for the phase do not have to hold.

## III Computational method

The spin spirals discussed in section II are studied within the density-functional theory. We use the full-potential linearized augmented-plane-wave method (FLAPW) method Wimmer et al. (1981) in an implementation which allows non-collinear magnetism including spin spirals L. Nordström and Singh (1995); L. Nordström and Mavromas (2000). In addition to the full charge density and to the full potential, the full magnetization density is used. The magnetic moment is allowed to vary both in magnitude and in direction inside the atomic spheres as well as in the interstitial regions. The plane wave cut-off for the basis functions is $`RK_{max}=9`$, leading to $``$ 350 plane waves with the muffin-tin radii 2.25 a.u. Brillouin zone integrations are carried out with the special point method using 800 $`k`$-points in the full Brillouin zone and a Fermi broadening of 0.005 Ry. For the exchange-correlation potential we use both the local-spin-density approximation (LSDA) von Barth and Hedin (1972) and the generalized gradient approximation (GGA) Perdew and Wang (1992) which we discuss next in more detail.

### III.1 LSDA vs GGA

It has been pointed out that the use of GGA is beneficial in the context of Ni2MnGa Ayuela et al. (1999, 2002). Because there has been some discussion about the different exchange-correlation potentials in the context of non-collinear magnetism, we present some comparison also here.

Although there is no global spin quantization axis, one can consider at every point of space a local coordinate system such that the magnetization at that point is in the z-direction. As the LSDA depends only on the magnitude of the magnetization, the exchange-correlation potential can be calculated at every point in the local coordinate system as in the usual collinear case. The non-collinear potential is obtained by rotating back to the global frame of reference. On the other hand, the GGA depends also on the gradients of magnetization. Because the magnetization direction may vary, only projections of the magnetization on the local quantization axis are used in the standard GGA when evaluating the gradients. If the magnetization direction varies slowly this should not bring any problems. Some previous work has suggested that the disagreements between theory and experiment are due to projection errors in some cases Bylander and Kleinman (1999). However, later work has corroborated that the main issue is not the exchange-correlation functional but the actual computational method, pointing to the importance of all-electron and full-magnetization treatment K. Knöpfle et al. (2000); E. Sjöstedt and L. Nordström (2002); Marsman et al. (2002).

We have done all the calculations in this work both with LSDA and with GGA. The total energy as a function of the spiral wave vector length in Ni2MnGa is shown in Fig. 2 for a single direction.

One can see that for small $`q`$ both approximations give similar results. With larger $`q`$ the results differ slightly but the same qualitative behaviour is seen. For the other results presented in the following sections the qualitative behaviour is also the same for LSDA and GGA, and the quantitative differences between the two approximations are even smaller. Therefore, only the GGA results are discussed in the following.

## IV Results and discussion

### IV.1 Total energies

First, we have studied the possibility of non-collinear ordering by studying the energetics of spiral configurations. This study also provides information about finite-temperature properties. The total energy is calculated as a function of the spiral wave vector $`𝒒`$, and the wave vector is varied along the high symmetry directions $`[001]`$, $`[110]`$ and $`[111]`$. $`𝒒`$ is given in units of $`2\pi /a`$ where $`a`$ is the theoretical lattice constant of the L21 structure Ayuela et al. (1999). The corresponding total energies are shown in Figs. 3 and 4.

Fig. 3 shows that the variation of total energy in $`[001]`$ and $`[111]`$ directions is similar in Ni2MnGa and Ni2MnAl for all values of $`𝒒`$. The lowest energy in all cases is at $`q=0`$ which is the normal collinear ferromagnetic configuration. Both materials have small minimum at the antiferromagnetic configuration at $`𝒒=(\mathrm{0\; 0\; 1})`$, but at other antiferromagnetic configuration at $`𝒒=(\mathrm{0.5\; 0.5\; 0.5})`$ there are no minima.

The energy in the  direction is also similar for both materials as seen in Fig. 4. Here, the effect of symmetry constraints can be seen clearly. If the two Ni atoms are equivalent the energy is higher especially around $`𝒒=(\mathrm{0.5\; 0.5\; 0})`$. When the magnetic moments of the two Ni are allowed to relax independently the energy lowers and the dispersion becomes flat after $`𝒒=(\mathrm{0.5\; 0.5\; 0})`$. Near the Brillouin zone boundary at $`𝒒=(\mathrm{0.75\; 0.75\; 0})`$ both materials show small energy minima corresponding to incommensurate spiral order. At the antiferromagnetic configurations at $`𝒒=(\mathrm{1\; 1\; 0})`$ there are no clear energy minima even though in the case of Ni2MnAl the dispersion is very flat.

Generally, the spin spirals are related to magnons which allows the estimation of magnon-related properties, such as spin stiffness and Curie temperature, from the total energies calculated above. The total energy of the planar spin spiral is related to the magnon energy $`\omega _q`$ as Rosengaard and Johansson (1997); Halilov et al. (1998)

$$\omega _q=\frac{4\mu _B}{M}E(𝒒),$$
(4)
where $`M`$ is the magnetic moment per unit cell. In the low $`q`$ limit the magnon dispersion is quadratic, and one defines the spin stiffness constant $`D`$ as

$$\omega _q=Dq^2.$$
(5)
From the calculated total energies in Figs. 3 and 4 we can estimate the same spin stiffness for both materials which is $`D=77`$ mRy a.u.2. This in good agreement with the experimental value 79 mRy a.u.2 measured in Ni-Mn-Ga films Patil et al. (2002).

The Curie temperature can be estimated on the basis of the Heisenberg model. By mapping the first-principles results to the Heisenberg model, the Curie temperature $`T_C`$ in the random phase approximation is given by Pajda et al. (2001); Wang et al. (1982)

$$\frac{1}{k_BT_C}=\frac{6\mu _B}{M}\frac{V}{(2\pi )^3}d^3q\frac{1}{\omega _q},$$
(6)
where $`V`$ is the unit cell volume, and the integration is over the Brillouin zone. An estimation can be obtained using the quadratic dispersion, Eq. (5) and carrying out the integration over a sphere having the same volume as the Brillouin zone. This results in

$$\frac{1}{k_BT_C}=\frac{3Vq_d}{M\pi ^2D},$$
(7)
where $`q_d=(6\pi ^2/V)^{1/3}`$. By using the calculated spin stiffness constant we obtain $`T_C`$=830 K which is clearly an overestimate. As seen in Figs. 3 and 4 the dispersion curve $`E(𝒒)`$ deviates strongly from the quadratic behaviour with larger $`q`$. A better estimate can be obtained by considering the dispersion quadratic up to some radius and constant thereafter. Based on the calculated energies in Figs. 3 and 4 the constant is chosen to be 5 mRy when $`q>0.7q_d`$. The Curie temperature obtained in this way is $`T_C`$=485 K which compares well with the experimental one 380 K.

### IV.2 Magnetic moments

In order to obtain a deeper understanding of the energy dispersion we next look into the behaviour of magnetization. The magnetic moments averaged over the atomic spheres for different $`𝒒`$ are shown in Figs. 5 and 6. The atomic magnetizations show that within the Mn spheres the magnetization is nearly constant and the variation in the total magnetization is mainly due to Ni. Also, the symmetry consideration of the equivalence of Ni atoms has no effect on the Mn moment. This points to a more localized character of the magnetic moment of Mn, compared to a more itinerant character of Ni. Because most of the total magnetic moment comes from Mn, these alloys can be considered as localized-moment systems consistent with the traditional view for similar materials J. Kübler et al. (1983). However, despite the relative smallness of its magnetic moment, Ni has significant effect for the energetics as discussed later on. The differences between Ni2MnGa and Ni2MnAl are small: the magnetic moment in Ni2MnGa is slightly larger as shown already in previous work Ayuela et al. (1999).

As the magnetic moment in Ni shows a larger variation, the behaviour of the Ni moment is analyzed in more detail for several directions. The magnetization decreases monotonously both in the  and in the  directions. Differences are at the antiferromagnetic configurations as the magnetic moment of Ni remains finite at $`𝒒=(\mathrm{1\; 1\; 1})`$ but vanishes at $`𝒒=(\mathrm{0\; 0\; 1})`$. In the  direction, the behaviour of the Ni moment depends strongly on the symmetry as seen in Fig. 5. When the two magnetic moments are forced to be the same, the magnetization starts to decrease with increasing $`q`$ and vanishes to zero value at $`𝒒=(\mathrm{0.5\; 0.5\; 0})`$. For larger $`q`$ values the moment shows a small peak before decreasing again to zero in the antiferromagnetic state at $`𝒒=(\mathrm{1\; 1\; 0})`$. In the case of Ni atoms being inequivalent only a monotonous decrease similar to the  direction is seen.

Because most of the variation in total magnetization is due to Ni, it should have a larger effect also on the energy dispersion. The importance of Ni can be seen most clearly in the  direction for the cases of different symmetry. The symmetry affects only Ni as seen in the behaviour of the magnetization, Fig. 5. As the energy dispersion depends on the symmetry, Fig. 4, the importance of Ni is clear. It can be noted also that the energy lowers when the Ni moment increases. Based on the above reasoning, Ni should have an effect on the Curie temperature, which indeed is seen in experiments where the increase in Ni content decreases the Curie temperature Vasil’ev et al. (1999).

The variation of the Ni moment can be understood by considering symmetry arguments and the coordination around Ni atoms. In the  direction two of the four Mn atoms neighbouring Ni have the same magnetization direction in the spiral and the other two have different direction, as shown schematically in Fig. 7(a). The magnetization in Ni favours ferromagnetic alignment with the neighbouring Mn moments so that part of the Ni moment can be thought to align with one group of the Mn neighbours and part with the other group. The total moment within the atomic sphere is average of these two parts and the Ni moment decreases when the angle between the Mn moments increases. In the antiferromagnetic configuration there is a complete frustration of the Ni atoms which results in the zero average magnetization within the sphere. For the  direction shown in Fig. 7(b) one group contains three Mn atoms and the other group only one. Therefore the variation of the average moment in the Ni sphere is smaller and the moment remains finite in the antiferromagnetic configuration.

In the  direction the situation is more complex especially when the two Ni atoms are treated as equivalent. In the antiferromagnetic configuration the coordination is similar to the case of the  direction. There are two groups of neighbouring Mn with antiparallel magnetization, and the frustration leads to zero average moment within the Ni sphere. The Ni moment is, however, zero also at $`𝒒=(\mathrm{0.5\; 0.5\; 0})`$. At this point there are three groups of equivalent Mn neighbours. One group contains two Mn atoms and the other groups contain one Mn atom. The magnetic moments of single Mn atoms are antiparallel to each other and have $`90^{}`$ angle with respect to the moments in the group of the two Mn atoms. The other equivalent Ni atom has three similar groups of neighbouring Mn as the first Ni. The important point is that the moments in the group with two Mn atoms are antiparallel to those in the corresponding group of the first Ni, as seen in Fig. 8. There is now frustration for Ni, but only when both equivalent Ni atoms and their neighbours are taken into account. This frustration causes the magnetic moment around Ni to vanish completely in contrast to the antiferromagnetic case, where a small moment remains near Ni but averages to zero. When the Ni are inequivalent, they can relax according the local environment so that a finite moment can remain at $`𝒒=(\mathrm{0.5\; 0.5\; 0})`$

An example of the magnetization density for the case where finite magnetic moments near the Ni atom average to zero is seen in Fig. 9. Here the magnetization direction can change its sign within the atomic sphere. This finding shows the importance of the full magnetization treatment when dealing with several magnetic sublattices.

## V Conclusions

We have studied non-collinear magnetic configurations in the ternary alloys Ni2MnGa and Ni2MnAl with first-principles calculations. The calculations show that the magnetic properties are similar for both materials. The ferromagnetic configuration is the ground state in the L21 structure, so that the experimentally observed antiferromagnetism of Ni2MnAl is related to structural disorder. The calculated total energies are used to estimate the spin stiffness constant and the Curie temperature which are in good agreement with the experiments. The similarity in the energy dispersion for both materials suggests that the Curie temperatures should be also similar. In the  direction Ni2MnAl has higher energy, so that the Curie temperature should be a slightly higher.

The variation of the magnetic moment in the spirals shows that the Mn moment is nearly constant while the Ni moment varies strongly. The symmetry of the spin spiral constrains the direction of magnetization, and as Ni favours ferromagnetic coupling with Mn, there can be frustration at certain wave vectors resulting in the vanishing of the magnetic moment near the Ni sites. It is also shown how there can be strong variation in the direction of the magnetization near the atomic sites which points to the relevance of the full magnetization treatment.

Some conclusions can be made concerning the role of the constituent atoms for the magnetic properties. As the magnetic moment of Ni varies strongly and its symmetry affects the energy considerably, Ni has probably a strong effect on the energy dispersion especially when larger wave vectors are involved. Therefore Ni also influences the Curie temperature. If one assumes that the spin stiffness is mainly due to Mn, and the lowering of the energy with larger wave vectors due to Ni, Ni lowers the Curie temperature from 830 K to 485 K within the present approximations. As the increase in the Ni moment decreases the energy it is suggested that in order to increase the Curie temperature one should replace some Ni, perhaps a little counter-intuitively, with some non-magnetic element, for example Cu. Further experiments should clarify these issues and confirm the above suggestions.

###### Acknowledgements.

This work has been supported by the Academy of Finland (Centers of Excellence Program 2000-2005) and by the National Technology Agency of Finland (TEKES) and the consortium of Finnish companies (ABB Corporate Research Oy, AdaptaMat Oy, Metso Oyj, Outokumpu Research Oy). A. Ayuela has been supported by the EU TMR program (Contract No. ERB4001GT954586 ). Computer facilities of the Center for Scientific Computing (CSC) Finland are greatly acknowledged. L. N. acknowledges the supports from the Swedish Research Council and the Swedish Foundation for Strategic Research.


text:
# 1 Introduction

## 1 Introduction

Spatiotemporal intermittency (STI) in coupled map lattices (CML) has been extensively studied in varied contexts, especially as it is the precursor of fully developed spatiotemporal chaos in extended dynamical systems . There are two types of motion seen in systems exhibiting STI: laminar and turbulent. The laminar region is characterized by periodic or even weakly chaotic dynamics, while no spatiotemporally regular structure can be seen in the turbulent regime. A laminar or ‘inactive’ site becomes turbulent or ‘active’ at a particular time only if at least one of its neighbours was turbulent at an earlier time, i.e., there is no spontaneous creation of turbulent sites. Hence a turbulent site can either relax spontaneously to its laminar state or contaminate its neighbours . This feature is analogous to directed percolation (DP). Also, once all the sites relax spontaneously to its laminar state, the system gets trapped in this state for all time. Hence, the laminar state is “absorbing” in STI. The existence of the absorbing states led to the conjecture by Pomeau that STI in deterministic models also belongs to the DP universality class . To be more precise, if the propagation rate of turbulence is below a certain threshold, the turbulent states die out and the system remains in the laminar state for all time (laminar phase/inactive phase). On the other hand, on exceeding this threshold, the turbulent states start “percolating” in spacetime (turbulent/inactive phase).

While there is substantial evidence of DP universality in stochastic models exhibiting a continuous transition to an absorbing state , it is of considerable interest to examine the robustness of DP critical behaviour in systems with completely deterministic evolution rules. To this end, Chate and Manneville introduced a simple CML  exhibiting STI and possessing infinitely many absorbing states. Surprisingly, it was found that not only were the exponents governing the onset of STI different from those of DP, they were also non-universal in nature . This non-universal behaviour was considered to be due to the existence of travelling solitary excitations (solitons) with long life times in this model. It was argued that the existence of these solitons, which spoiled the DP nature of the universality class, was an artefact of the synchronous updating rule and asynchronous updates were tried with this model. This asynchronous update destroyed the solitons and then the static exponents were found to be consistent with DP . Later it was also observed that even finite lifetime solitons could completely change the nature of transition in a weak soliton region . This indicates that it is non-trivial to map deterministic dynamics to stochastic behaviour as various spatiotemporal structures (such as these solitons) may introduce long range correlations thereby ruining the analogy. Hence it is of considerable interest to find CMLs with regimes where there are no additional special spatiotemporal structures, which can be used as clean testbeds for checking the validity of the DP universality class.

Since the state variables of CMLs can often be identified with physical quantities (such as voltages, currents, pressures, temperatures, concentrations or velocities) in fairly realistic situations, it is conceivable that such models may suggest various experimental possibilities for observing DP, which still remains an outstanding problem . Further STI is a common phenomena of many extended systems, and is seen for instance in experiments on convection  and in the “printers instability” . So if the onset of STI does in fact exhibit DP universality, then it could lead to promising candidates for observing DP in real phenomena. And indeed a recent experiment by Rupp et al  finds agreement with DP exponents at the transition to STI in a 1-dimensional system of ferrofluid spikes driven by an external oscillating magnetic field.

Now, in the last decade only the Chate-Manneville CML and its variants  have been studied in this context. Numerical evidence from more varied sources is required, especially in the absence of analytical results, in order to settle the question of DP universality in transitions occuring in deterministic systems. Thus, it is of considerable interest to be able to find examples of this correspondence in systems quite distinct from the Chate-Manneville class, and with qualitatively different absorbing states, that would lend credence to the Pomeau conjecture. This work provides one such example.

In this paper, we consider the coupled circle map lattice  which has been used to model mode-locking behaviour of the type seen in coupled oscillator systems and in diverse experimental systems such as Charge Density Waves and Josephson-Junction arrays . We find that this system has regimes which show spatio-temporal intermittency, with both unique and weakly chaotic laminar regions, at different values of the nonlinearity parameter. Importantly, the solitons which spoilt the DP behaviour in the earlier studies are completely absent here. Thus we have at hand a CML without any potentially problematic coherent spatiotemporal structures, showing the onset of spatiotemporal intermittency very cleanly. This CML can then serve as a good testbed for checking the validity of the DP universality class for both unique and fluctuating absorbing states.

We will now present results from this system strongly indicating that the complete set of static exponents characterising the transition to STI are completely consistent with DP, both for unique and weakly chaotic absorbing states. We will also show that the spreading exponents (dynamic exponents) for unique as well as fluctuating absorbing states agree within 3 % of those obtained in DP. Further we will demonstrate that the hyperscaling relations in case of the static as well as the spreading exponents are also satisfied. Thus we will provide two distinct examples of clean DP universality in transitions to STI, one of which constitutes the first known example of this correspondence in a CML with an unique absorbing state, and the other constitutes the first example of this correspondence when there exists weakly chaotic absorbing state.

## 2  Static (Bulk) Exponents

First, recall the coupled circle map lattice:

$$\theta _{i,t+1}=(1ϵ)f(\theta _i,t)+\frac{ϵ}{2}(f(\theta _{i1,t})+f(\theta _{i+1,t}))\mathrm{mod}1$$

where $`t`$ is the discrete time index, and $`i`$ is the site index: $`i=1,\mathrm{}L`$, with $`L`$ being the system size. The parameter $`ϵ`$ gives the strength of the diffusive coupling between site $`i`$ and its two neighbours. The local on-site map is given by

$$f(\theta )=\theta +\omega \frac{k}{2\pi }\mathrm{sin}(2\pi \theta )$$

where the parameter $`k`$ gives the nonlinearity. This CML has been studied extensively with parallel up-dates and has a rich phase diagram with many types of attractors and strong sensitivity to initial conditions. In particular, this system also has regimes of spatio-temporal intermittency (STI) when evolved parallely with random initial conditions. Figs. 1 and 2 show space-time plots of the spatio-temporal intermittency observed in two different STI regimes. It is clear that no travelling wave soliton-like structures are seen in this regime. Hence, it is not necessary to introduce any asynchronicity here to destroy “solitonic” behaviour, as this system is naturally free of such spatiotemporal excitations in the parameter region studied here.

We shall now study the onset of spatiotemporal intermittency in this system. Interestingly, as mentioned before, two qualitatively distinct absorbing regions can be found in this system.

(i) When nonlinearity parameter $`k=1`$, there are regions of $`(ϵ\omega )`$ space where the system goes to the synchronised spatiotemporal fixed point $`\theta ^{}=\frac{1}{2\pi }\mathrm{sin}^1(\frac{2\pi \omega }{k})`$. This constitutes an unique absorbing state (see Fig. 1). We closely scrutinise the critical behaviour at 2 critical points in this regime: $`\omega =0.064,ϵ=0.63775`$, and $`\omega =0.068,ϵ=0.73277`$. These mark the transition from a laminar phase to STI. The turbulent sites here are those which are different from $`\theta ^{}`$.

(ii) When nonlinearity parameter $`k=3.1`$, there are regions of $`(ϵ\omega )`$ space where sites with any value less than $`1/2`$ constitute the absorbing states, and sites whose values are greater than $`1/2`$ constitute the turbulent states (see Figs. 2 a-b). So now the absorbing states are inifinitely many, as also weakly chaotic. We study the critical behaviour at 2 critical points in this regime: $`\omega =0.18,ϵ=0.701`$, and $`\omega =0.19,ϵ=0.65612`$.

As mentioned earlier, we initiate the evolution with random initial conditions and let the system evolve under parallel updates. The DP universality class is characterised by a set of critical exponents which describe the scaling behaviour of the quantities of physical interest. The physical quantities of interest for such systems are (a) the escape time $`\tau `$, which is the number of time steps elapsed before the system reaches its laminar state and (b) the order parameter, $`m(ϵ,L,t)`$, which is the fraction of turbulent sites in the lattice at time $`t`$. From finite-size scaling arguments, it is expected that $`\tau `$ depends on $`L`$ such that

$$\tau (\omega ,ϵ)=\{\begin{array}{cc}logL\hfill & \text{laminar phase}\hfill \\ L^z\hfill & \text{critical phase}\hfill \\ expL^c\hfill & \text{turbulent phase}\hfill \end{array}$$

Here, $`c`$ is a constant of order unity, and the critical point is identified as the set of parameter values at which $`\tau `$ shows power-law behaviour with $`z`$ being the critical exponent. At $`ϵ_c`$ the critical value of the parameter $`ϵ`$ (other parameters being held fixed), the order parameter $`m(ϵ,L,t)`$ scales as

$$m(ϵϵ_c)^\beta ,ϵϵ_c^+.$$
(1)
when the critical line is approached from above. Also, at the critical $`ϵ_c`$, the order parameter is expected to satisfy the scaling relation

$$m(ϵϵ_c)^\beta ,ϵϵ_c^+.$$
(2)
We compute the above quantities for our CML averaged over an ensemble of $`10^4`$ initial conditions. The dependence of $`\tau `$ on $`L`$ for different values of $`ϵ`$ is shown on a log-log plot in Fig. 3. Fig. 3 shows this dependence at the parameter values $`k=1`$, $`\omega =0.068`$ (i.e. at parameter values which correspond to a unique absorbing state). It is clear from the graph that an algebraic increase can be seen at the value $`ϵ_c=0.63775`$. A similar analysis was carried out for the parameter values $`k=1`$, $`\omega =0.064`$, where a unique absorbing state can again be seen and gave the critical value $`ϵ_c=0.73277`$. Weakly chaotic absorbing states were seen at the parameter values $`k=3.1`$, $`\omega =0.18`$, and $`\omega =0.19`$. Here the critical values of parameters turned out to be $`ϵ_c=0.70100`$ for the first case and $`ϵ_c=0.65612`$ for the second case. The critical exponent $`z`$ was estimated at these critical values for all four cases. The log-log plot of the escape time $`\tau `$ against the system size $`L`$ is shown in Fig. 4. It is clear that the same exponent $`z`$ is seen for all four cases and turns out to lie in the range $`1.581.59`$ which is completely consistent with the DP value for this exponent. (See Table I).

The order parameter is expected to obey the scaling relation

$$m(ϵ_c,L,t)t^{\beta /\nu z}$$
(3)
for $`t<<\tau `$. Therefore the log-log plots of $`m`$ as a function of time $`t`$ for various lattice sizes must fall on one line when $`t<<\tau `$ and the power $`\beta /\nu z`$ must correspond to the slope of the graph for these regimes. The order parameter is plotted as a function of $`t`$ on log-log plot in Figs. 5 and 6, where the data in Fig. 5 is obtained for the parameter values $`k=1`$, $`\omega =0.068`$ and $`ϵ_c=0.63775`$ (the unique absorbing state case, and that in Fig. 6 is obtained for $`k=3.1`$, $`\omega =0.19`$ and $`ϵ_c=0.65612`$ (the case with weakly chaotic absorbing states). In both cases, the data for $`L=50,100,300,500,1000`$ collapses on to one line, the slope of which gives $`\beta /\nu z=0.16`$.

The order parameter of systems which belong to the directed percolation universality class satisfies the scaling function

$$m(ϵ_c,L,t)L^{\beta /\nu }g_{ml}(t/L^z).$$
(4)
at the critical value $`ϵ=ϵ_c`$. We plot the order parameter for our CML at the critical values above in Figs. 7 and 8. The data with scaled variables $`M=mL^{\frac{\beta }{\nu }}`$ and $`T=t/L^z`$ fall on one curve for various lattice sizes indicating dynamical scaling (see Figs. 7 and 8, parameter values are as given in the figure captions). This further substantiates the claim that the behaviour of the sine circle map CML falls in the directed percolation universality class.

The exponent $`\nu `$ can be extracted independently, by using the scaling relation

$$\tau (L,\delta )\varphi ^zf(L/\varphi ),$$
(5)
where $`\varphi `$ is the correlation length which diverges as $`\varphi \delta ^\nu `$ and $`\delta `$ is given by $`ϵϵ_c`$ . Therefore, $`\nu `$ can be obtained by adjusting it’s value till the scaled variables $`L\delta ^\nu `$ and $`\tau \delta ^{\nu z}`$ collapse onto a single curve. Thus, the exponent $`\beta `$ can be obtained from equation 4.

To extract further critical exponents, we obtain the correlations from the pair correlation function given by:

$$C_j(t)=\frac{1}{L}\underset{i=1}{\overset{L}{}}<u_i(t)u_{i+j}><u_i(t)>^2$$
(6)
where the brackets denote the averaging over different initial conditions. At criticality one expects an algebraic decay of correlation, i.e.

$$C_j(t)j^{1\eta ^{}}$$

where $`\eta ^{}`$ is the associated critical exponent. The log-log plot of the spatial correlation function at $`k=1`$, $`\omega =0.064`$, $`ϵ_c=0.73277`$ can be seen in Fig. 9. The log-log plot of the correlation function approaches a straight line with slope $`1\eta ^{}`$ at large times. The value of the exponent $`\eta `$turns out to be $`0.302`$, which is consistent with the directed percolation value. The values of the exponent at the other critical set of parameter values are listed in Table I. Directed percolation like behaviour is observed for the entire set.

Thus we have obtained the complete set of static (bulk) exponents, namely $`z,\beta ,\nu ,\eta ^{}`$, that characterize the DP class ( see Table I ). Clearly the values of the exponents obtained for the coupled circle map lattice are in excellent agreement with the DP values for both unique as well as the weakly chaotic absorbing states.

The exponents also satisfy the hyperscaling relation, $`2\beta /\nu =d2+\eta ^{}`$ , where $`d=1`$.

## 3  Spreading Exponents

In the previous section we obtained the static exponents, also known as the bulk exponents for our CML, and found that they were in good agreement with those of DP. We shall now compute a set of dynamical exponents, called the spreading exponents, from the temporal evolution of a nearly absorbing system with a localized disturbance i.e. with only few contiguous active (turbulent) sites in an otherwise absorbing state. The quantities of interest are, the time dependence of $`N(t)`$, the number of active sites at time $`t`$ averaged over all runs, $`P(t)`$, the survival probability, or the fraction of initial conditions which show a non-zero number of active sites (or a propagating disturbance) at time $`t`$ and $`R^2(t)`$, the mean squared deviation from the origin of the turbulent activity averaged over surviving runs alone. The spreading exponents are obtained from the time dependence of these quantities which show scaling behaviour at criticality. At criticality, we have,

$$N(t)t^\eta ,P(t)t^\delta ,R^2(t)t^{z_s}.$$

Also, $`\delta =\beta /\nu z`$. We shall now compute these quantities for our system and compare them with those of DP.

For $`k=1`$, we have already seen that the absorbing state is the synchronised spatiotemporal fixed point. However, when we start with a lattice with only a single active site and all other sites at the spatiotemporal fixed point, we see that the sytem goes to its absorbing state in about $`10`$ time steps of evolution. Further the symmetric diffusive coupling in the CML indicates that the temporal spreading will be symmetric about the single active site, which is not desirable. Therefore, for good statistics and to counter the symmetric spreading, we need at least two contiguous active sites (see Fig. 10). So in our calculations, we have started with two or more contiguous active sites, while the background is fixed at $`\theta ^{}`$. We find that the full set of spreading exponents obtained thus (see Figs. 12-14) agree within 3 % of the DP values (see Table II).

For $`k=3.1`$ there is no unique absorbing configuration as above, and any initial configuration with values less than $`1/2`$ constitutes an absorbing background. We find that we can now obtain reasonable asymmetric spreading (and consequently the exponents) with just a single active seed , and these exponents are the same as those obtained from spreading from two or three contiguous active sites (see Fig. 11). Again the complete set of spreading exponents agree with those of DP within 3 % at all critical points (see Table II and Figs. 12-14).

## 4 Conclusions

The evaluation of the complete set of static and spreading exponents at the onset of spatiotemporal intermittency in coupled circle map lattices, shows that this transition clearly falls in the universality class of directed percolation. All the critical characteristics of directed percolation, such as hyperscaling, are fulfilled, leading to independent controls and consistency checks of the values of all the critical exponents. DP exponents are seen at low values of nonlinearity for a unique absorbing state and at high values of nonlinearity for weakly chaotic absorbing states. It is not necessary to introduce asynchronicity or an extra dimension to tune out solitonic behaviour since no solitonic behaviour is seen in this model. Thus this model constitutes a very clean system where DP exponents are very naturally seen. Model studies such as these, showing the clean correspondence between the onset of STI and directed percolation, could then lead to promising new candidates for observing DP in real phenomena.


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# The role of the buildup oscillations on the speed of resonant tunneling diodes

## Abstract

The fastest tunneling response in double barrier resonant structures is investigated by considering explicit analytic solutions of the time dependent Schrödinger equation. For cutoff initial plane waves, we find that the earliest tunneling events consist on the emission of a series of propagating pulses of the probability density governed by the buildup oscillations in the quantum well. We show that the fastest tunneling response comes from the contribution of incident carriers at energies different from resonance, and that its relevant time scale is given by $`\tau _r=\pi \mathrm{}/\left|E\epsilon \right|`$, where $`\epsilon `$ is the resonance energy and $`E`$ is the incidence energy.

The transport mechanism in resonant tunneling diodes (RTD) and the relevant time scale for its fastest tunneling response have been the subject of intense investigation.  In particular, the results of the high-frequency tunneling experiments  demonstrated the possibility that the charge transport may occur at time scales even shorter than the lifetime of the quasibound state of the system. Most of the theoretical efforts to estimate the relevant time scales for the tunneling process have been based on stationary approaches; however, it has been widely recognized  that the analytic solution of the time-dependent Schrödinger equation (TDSE) provides the most reliable way to tackle this fundamental issue. Although there is in the literature a consensus that the buildup dynamics determines the ultimate speed of RTD’s, the way in which the buildup governs the emission of transmitted particles still needs elucidation.

In this letter we investigate the earliest tunneling events in double barrier resonant structures and its relation to the dynamics of the buildup process in the quantum well, based on the analytic solution of the TDSE. Starting from the formal solution, we show that the earliest evidence of transmitted carriers to the right edge of the structure ($`xL`$) consists on the emission of a series of propagating pulses, which are governed by the buildup oscillations in the quantum well.

The initial condition used here is inspired on experimental situations in which the tunneling process begins almost abruptly. It is represented by a cutoff planewave $`\mathrm{\Psi }\left(x,k;t=0\right)=\mathrm{\Theta }(x)(e^{ikx}e^{ikx})`$ impinging on a shutter placed at $`x=0`$, just at the left edge of a DB structure. The tunneling process begins with the instantaneous opening of the shutter at $`t=0`$, enabling the incoming wave to interact with the potential, giving rise to both the buildup in the quantum well and the electronic transport to the right of the DB. For the above initial condition, the solutions $`\mathrm{\Psi }^i(x,k;t)`$ for the internal region ($`0xL`$), and $`\mathrm{\Psi }^e(x,k;t)`$ for the external region ($`x>L`$), are respectively:

$`\mathrm{\Psi }^i`$ $`=`$ $`\varphi _kM(y_k^i)\varphi _kM(y_k^i)i{\displaystyle \underset{n=\mathrm{}}{\overset{\mathrm{}}{}}}\varphi _nM(y_{k_n}^i),`$ (1)
$`\mathrm{\Psi }^e`$ $`=`$ $`T_kM(y_k^e)T_kM(y_k^e)i{\displaystyle \underset{n=\mathrm{}}{\overset{\mathrm{}}{}}}T_nM(y_{k_n}^e).`$ (2)
Here $`\varphi _k\varphi (x,k)`$ is the stationary wave function, $`T_kt(k)`$ is the transmission amplitude, and the factors $`\varphi _n(x,k)2ku_n(0)u_n(x)/(k^2k_n^2)`$ and $`T_n=\varphi _n(L,k)\mathrm{exp}(ik_nL)`$ are given in terms of the resonant eigenfunctions $`u_n(x)`$ with complex eigenvalues $`k_n=a_nib_n`$ ($`a_n,b_n>0`$). The index $`n`$ runs over the complex poles $`k_n`$ distributed in the third and fourth quadrants in the complex $`k`$-plane. The $`M^{}s`$ are the Moshinsky functions, with arguments $`y_q^e(x,t)=e^{i\pi /4}(m/2\mathrm{}t)^{1/2}[x\mathrm{}qt/m]`$, and $`y_q^i=y_q^e(0,t)`$, where $`q`$ stands either for $`\pm k`$ or $`k_{\pm n}`$. For the particular case of DB systems with isolated resonances i.e. $`|\epsilon _{n\pm 1}\epsilon _n|\mathrm{\Gamma }_n`$, one term is sufficient; most of the DB diodes with typical potential parameters fall into this category.

The emission of the earliest transmitted particles is described by the external probability density; this is illustrated in Fig. 1 in which we plot the normalized probability density $`\left|\mathrm{\Psi }^e(x,k;t)/T_k\right|^2`$ as a function of $`x`$ for fixed values of time chosen in this example as $`t=2`$ and $`10`$ ps. For off-resonance incidence (solid lines), the propagation of an oscillatory structure with a sharp defined wavefront is clearly appreciated; to illustrate that this wavefront travels with approximately the classical speed $`v=(2E/m)^{1/2}`$, the arrow indicates the position $`x=vt`$, for $`t=10`$ ps. Note that $`\left|\mathrm{\Psi }^e\right|^2`$ oscillates around the transmission coefficient $`\left|T_k\right|^2`$, which is the expected asymptotic value as $`t\mathrm{}`$ at $`x=L`$.

In order to analyze the tunneling mechanism at its earliest stages, we present in Fig. 2 a series of snapshots of this process at early times and their correlation with the periodic buildup oscillations observed in the quantum well. In part (a) we illustrate the buildup during this transient at the particular times in which the buildup in the well reaches its maxima and minima, as it oscillates around the stationary value (dotted line). Panel (b) exhibits the birth of the first pulses for the same sequence of times chosen in (a). The correspondence between the buildup oscillations and the successive emission of pulses is evident from the figure. We see that upon completion of one buildup cycle, a pulse is fired; in this way for example, at $`2.4`$ ps, three cycles have been completed and up to this stage three pulses have already been emitted.

In order to find analytically how the buildup governs the fastest tunneling response and its relevant time scales, we shall exploit the analytical properties of the solutions. As shown in a recent paper, the probability density at any position of the internal region, may be described by the simple formula

$$\left|\mathrm{\Psi }^i/\varphi \right|^2=1+e^{\mathrm{\Gamma }_nt/\mathrm{}}2e^{\mathrm{\Gamma }_nt/2\mathrm{}}\mathrm{cos}\left[\omega _nt\right],$$
(3)
where $`\omega _n=\left|E\epsilon _n\right|/\mathrm{}`$. The oscillatory function of the above formula gives the periodicity of the buildup oscillations depicted in Fig. 2 (a). As we shall show below this dynamical behavior also manifests itself outside the structure, and is the key mechanism behind the observed synchronization between the buildup oscillations and the pulse emission. Although the external solution, Eq. (2), is more complex than $`\mathrm{\Psi }^i`$ since the $`M`$ functions involved in $`\mathrm{\Psi }^e`$ depend on both position and time, a simple expression for $`\left|\mathrm{\Psi }^e/T_k\right|^2`$ can be obtained. We start by considering the one-level formula for the external solution,

$`\mathrm{\Psi }^e`$ $`=`$ $`T_kM(y_k^e)T_kM(y_k^e)iT_nM(y_{k_n}^e)`$ (5)
$`iT_nM(y_{k_n}^e).`$
From the one level expression for $`\varphi (L,k)`$, the transmission amplitude $`T_k`$ can be written as $`T_k=2ik\mathrm{exp}(ikL)u_n(0)u_n(L)/(k^2k_n^2)`$; thus the factors $`iT_n`$ and $`iT_n`$ in the above expression can be readily identified as $`iT_n=T_k\mathrm{exp}[i(kk_n)L]`$ and $`iT_n=T_k^{}\mathrm{exp}[i(kk_n^{})L]`$. Using the symmetry relation for the $`M`$ functions, $`M(y_q^e)=\mathrm{exp}(y_q^{e2})M(y_q^e)`$, in $`M(y_k^e)`$ and $`M(y_{k_n}^e)`$, we obtain a suitable representation for $`\mathrm{\Psi }^e`$ consisting on exponential terms and $`M`$ functions with arguments of the type $`y_q^e`$ with $`q=k,`$ $`k_n,`$ $`k_n^{}`$, which have vanishingly small contributions to the solution. In fact, for a fixed value of the position $`x_f`$, there exists a time interval starting from $`t(mx_f/\mathrm{}k)`$, governed exclusively by the exponential terms mentioned above. From these considerations, a simple formula for $`\left|\mathrm{\Psi }^e/T_k\right|^2`$ can be obtained, namely,

$`\left|\mathrm{\Psi }^e/T_k\right|^2`$ $`=`$ $`1+e^{\mathrm{\Gamma }_nt/\mathrm{}}e^{2b_n(x_fL)}2e^{b_n(x_fL)}e^{\mathrm{\Gamma }_nt/2\mathrm{}}`$ (7)
$`\times \mathrm{cos}\left[(a_nk)(x_fL)+\omega _nt\right],`$
valid for $`t(mx_f/\mathrm{}k)`$. By comparison with Eq. (3), we note that $`\left|\mathrm{\Psi }^e/T_k\right|^2`$ and $`\left|\mathrm{\Psi }^i/\varphi \right|^2`$ have similar time dependence. In fact, at $`x_f=L`$, (7) reduces to

$$\left|\mathrm{\Psi }^e/T_k\right|^2=1+e^{\mathrm{\Gamma }_nt/\mathrm{}}2e^{\mathrm{\Gamma }_nt/2\mathrm{}}\mathrm{cos}\left[\omega _nt\right],$$
(8)
which coincides exactly with Eq. (3). This analytical result confirms the qualitative discussion of Fig. 2, that the buildup oscillations in the quantum well govern the emission of the propagating pulses at $`x=L`$. Therefore, both the buildup oscillations and the emitted pulses are characterized by the same time scales. It is straightforward to see from Eq. (3) that the maxima of the buildup oscillations occur approximately at the time scales $`\tau _m`$ given by

$$\tau _m=\frac{(2m1)\pi \mathrm{}}{\mathrm{\Delta }E_n},m=1,2,3,\mathrm{}$$
(9)
where $`\mathrm{\Delta }E_n\left|E\epsilon _n\right|`$ measures the deviation of the incidence energy $`E`$ from resonance $`\epsilon _n`$. Note that the same result is obtained for incidence above and below resonance, $`E=\epsilon _n\pm \mathrm{\Delta }E_n`$, in view that Eq. (8) is irrespective to this choice. According to Eq. (8), the intensity of the pulses reaches maximum values at $`x=L`$ also at these time scales. The formation and emission of the first of such pulses constitutes the earliest evidence of carrier presence at the transmitted region; thus, the relevant time scale for the fastest tunneling response corresponds to $`m=1`$, and is simply given by

$$\tau _r=\frac{\mathrm{}\pi }{\mathrm{\Delta }E}.$$
(10)
With regard to the times scales involved in the tunneling process, it is important to emphasize the differences between the response time $`\tau _r`$ and other relevant time scales, such as the lifetime, $`\tau _l=\mathrm{}/\mathrm{\Gamma }`$, and the buildup time, $`\tau _b`$. In what follows we shall discuss these differences and their implications.

The expressions for $`\tau _r`$ and $`\tau _l`$ are similar since they are both inversely proportional to a certain energy width. However despite of this resemblance, there is a fundamental difference: on the one hand the lifetime is an intrinsic property of the resonant structure since it depends exclusively on the system parameters through the resonance width $`\mathrm{\Gamma }`$; on the other hand, the time scale $`\tau _r`$ is not an intrinsic property of the system since it takes into account external information, namely, the energy of the incident carriers through the “off-resonance width”, $`\mathrm{\Delta }E`$. This difference is crucial for understanding the ultrafast response in DB diodes, and an important consequence is that depending on $`\mathrm{\Delta }E`$, the response time $`\tau _r`$ may be greater or even shorter than $`\tau _l`$; in fact, it is easy to see from Eq. (10) that the condition for $`\tau _r<\tau _l`$ is simply $`\mathrm{\Delta }E>\pi \mathrm{\Gamma }`$. This is illustrated in Fig. 3, in which we compare the positions of the main peak of the plots of $`\left|\mathrm{\Psi }^e/T_k\right|^2`$ as a function of time and fixed position at $`x=L`$, using two different values of $`\mathrm{\Delta }E`$.

The buildup time $`\tau _b`$ is the duration of the transient regime in which the time-dependent probability density $`\left|\mathrm{\Psi }^i\right|^2`$ reaches its level-off given by the stationary probability density, $`\left|\varphi \right|^2`$. As shown in a recent work, such a transient is of approximately ten lifetimes, for any DB structure with isolated resonances; see Fig. 2 (b) of Ref. 6. As shown in the previous paragraph, $`\tau _r`$ can be shorter than $`\tau _l`$ and consequently than $`\tau _b,`$ which means that several buildup oscillations (and emitted pulses) may occur before $`\tau _b`$. This is clearly illustrated in Fig. 2 where for example at $`t=2.4`$ ps ($`0.38\tau _b`$) significant evidence of transmitted carriers at the right of the structure is appreciated; in fact, up to this time the head of the transmitted wave has already traveled more than $`10^3`$ nm, despite the fact that the buildup in the quantum well has not been fully established.

The above results emphasize on the importance of the off-resonant carriers in ultrafast tunneling, which play an important role in typical tunneling experiment with RTD’s, where the energies of the available carriers are distributed within a finite interval $`0<E<E_F`$, where $`E_F`$ is the Fermi energy of the emitter. In fact, although off-resonance carriers have a smaller transmission coefficient, the main contribution to the tunneling current comes from energies near resonance rather than from the resonance alone (i.e. the Tsu-Esaki formula involves an integration over the whole Fermi interval, $`0<E<E_F`$). As an implication of our analysis, when the resonance $`\epsilon `$ is immersed into the Fermi sea and the resonance width $`\mathrm{\Gamma }`$ is such that $`E_F>\pi \mathrm{\Gamma }`$, there will be carriers of the Fermi interval fulfilling $`\mathrm{\Delta }E>\pi \mathrm{\Gamma }`$ and hence contributing with tunneling responses faster than the lifetime. The above situation should be present in tunneling experiments on DB systems in which $`E_F\pi \mathrm{\Gamma }`$.

We conclude our discussion with the following remarks: (i) Since the tunneling dynamics critically depends on the shape of the incoming wave, whenever one deals with the problem of the response time, one must clearly specify to what initial condition it corresponds. In this respect, we stress that the response time derived here corresponds to cutoff initial plane waves. (ii) In view that plane waves are the “building blocks” of wavefunctions with more general shapes, the results obtained here may also give insight into the more intricate behavior expected for the case of incoming wavepackets. (iii) The emphasis of the present study is the exploration of genuine quantum dynamical effects occurring in the transient regime; in particular, we have shown that the earliest tunneling events in a DB structure consist on the firing of a series of propagating pulses whose periodic emission at the right edge of the structure is governed by the buildup oscillations in the quantum well. (iv) The importance of the off-resonance incident carriers on the response time is demonstrated within a purely coherent picture, and a closed formula (valid near resonance) for the corresponding time scale has been derived from the analytic solution.

The authors acknowledge financial support from Conacyt, México, through Contract No. 431100-5-32082E. The authors are also grateful with G. García-Calderón for useful discussions.


text:
# Mean of continuous variables observable via measurement on single qubit

## Abstract

It is shown that mean value of any observable with bounded spectrum can be uniquely determined from binary statistics of the measurement performed on single qubit ancilla coupled to a given system. The observable structure is fully encoded in the corresponding POVM. The method is generalised to the case of distant labs paradigm and discussed in the context of entanglement detection with few local measurements. The results are also discussed in the context of quantum programming.

One of the serious problems of quantum information theory  is fragility of quantum entanglement and other fully quantum resources (like quantum gates) that are basic ingredient form most of quantum information phenomena .

However before using entanglement or other resource, one has to be sure that it really is present in the system (see  for some paradoxes). This domain involves seriously quantum measurement theory.

In particular it is important to be able to detect entanglement in distant labs scenario, where two observers are far apart and have restricted access to the composed system they share (see for instance ). There are many methods checking whether there is entanglement in the system (see ). However they require prior state reconstruction ie. full knowledge about density matrix of the system. Recently new paradigm was introduced  in which one asks about entanglement of unknown state produced by stationary source. The answers has been given in series of papers . In particular for two qubits entanglement can be detected both qualitatively  and quantitatively  without state reconstruction. If partial information about the state is provided, then entanglement can be detected  in distant labs paradigm with minimal number of product observables locally estimated.

The problem is that, according to quantum measurement theory, even determining of mean value of single (sic) observable $`A`$ requires typically estimation of many parameters namely the probabilities of outcomes of von Neumann measurement (see Problem below). The problem is especially striking in continuous variables case  where any von Neumann measurement can be only approximate due to finite number of outcomes of any real experiment. In this context we address quite general:

Question. - Is there any way to determine mean value of given quantum observable $`A`$ from experimental estimation of single parameter ?

Here by estimation of single parameter we mean estimation of probability of some single outcome ie. the number of clicks of single detector divided by the number of all runs of experiment. The simplest example is spin polarisation measurement along given axis: to get probability of being “up” we count “up” events and divide them by the number of all (“up” and “down”) results.

Surprisingly, the answer for the Question above is positive for any bounded observable, no matter whether it involves continuous variables or not. The nature of the associated effect seems to be quite fundamental, and it not been known in quantum measurement theory so far.

It can be explained as follows: if apart form our system we have single qubit and can control the system-qubit interaction then there exists general quantum measurement (POVM) with two outcomes such that mean value of $`A`$ can be immediately reconstructed from the POVM statistics. Because binary POVM corresponds to estimation of single parameter (see previous discussion) it happens that in the presented scheme estimation of mean value of single observable does correspond to single parameter. The mechanism of this effect can be roughly summarised with the statement that the observable has been encoded into the interaction (represented by POVM) between the system and the qubit ancilla.

In context of results of Ref.  we also pose similar issue in case of product observables measured by distant observers. It happens again that two binary POVM-s are sufficient but with data analysis refined to get apart form marginal statistics also one correlation probability (like in Bell-type experiments).

Let us note that as a byproduct of other investigations we have provided partial positive answer to the above Question . The idea was to encode any spin-like observable $`A`$ into some state $`\varrho _A=\alpha I+\beta A`$ (that can be viewed as a kind of program) of auxiliary system. Then the mean value of $`A`$ in given $`\varrho `$ was determined from the value $`Tr(\varrho _A\varrho )`$ that was found to be easily measurable as a single parameter in some interferometric scheme . However that scheme required complicated resources: any d-level system needs $`(d+1)`$-level ancilla. Moreover, as discussed subsequently, it can not be applied for continuous variables case .

Here we provide novel unified approach that has quite surprising advantages:

(i) requires minimal ancilla - just single quantum bit

(ii) is applicable for continuous variables case under the only assumption of boundness of the observable.

Furthermore the approach allows for very easy extension to LOCC schemes. The present analysis has also new general motivation: need of many parameters estimation in standard von Neumann measurement. As we already mentioned the LOCC scheme we provide here is especially important for local detection of unknown or partially unknown entanglement. In particular it provides additional justification to approaches from Ref. .

It is worth to mention that recently one developed ideas of quantum computing with quantum data structure , quantum programmable interferometric networks  or programmable quantum gates . In this context we address natural (open) question: what observable can be implemented as a kind of quantum program, and, if so, how to do it in optimal way and how to quantify this process.

The paper is organised as follows. First we pose the problem with standard von Neumann measurement and we show how solve it encoding given observable into binary POVM. Then we provide similar result for product observable in LOCC paradigm. Finally we briefly discuss the result especially in context of recently considered computing with quantum data structure and related issues.

The Problem .- Consider arbitrary quantum observable $`A=_i\lambda _i|\psi _i\psi _i|`$. If it has more than two different eigenvalues $`\lambda _1`$, $`\lambda _2`$, …, $`\lambda _n`$, $`n>2`$ then usual procedure to get mean value of $`A`$ in given state $`\varrho `$

$$A_\varrho =Tr(A\varrho )$$
(1)
requires von Neumann measurement with $`n`$ outcomes corresponding to $`n`$ eigenvectors of the state $`\varrho `$: $`\psi _1`$, $`\psi _2`$, …, $`\psi _n`$. The measurement rely on estimation of $`n1`$ parameters that are probabilities of outcomes $`p_1=\psi _1|\varrho |\psi _1`$, $`p_2=\psi _2|\varrho |\psi _2`$,…, $`p_{n1}=\psi _{n1}|\varrho |\psi _{n1}`$ (the last parameter $`p_n`$ can be inferred from normalisation condition). Finally we multiply probabilities by eigenvalues and calculate the sum $`_{i=1}^np_i\lambda _i`$ which is equivalent just to the mean value $`A_\varrho `$ we were looking for. Clearly if $`n`$ is greater than two we need estimation of more than one parameter in the sense that (apart from counting runs of our experiment) we have to count clicks corresponding to more than one outcomes. Moreover if the observable correspond to continuous variables case ($`n=\mathrm{}`$ above) than there is no way to measure it directly and any indirect measurement must be approximate.

We shall see however that one can overcome those disadvantages under two assumptions: (i) boundness of the observable spectrum (ii) additional resource: well controlled interaction with single quantum bit.

Solution for single observable .- Let us first assume now that the observable has the spectrum bounded and its lower and upper bound correspond to $`a_{min}`$ and $`a_{max}`$ respectively. Let us define the non negative number $`a_{}min[0,a_{min}]`$. Then the following operator $`D=a_{}I+A`$ is positive ($`D0`$) ie. has no negative eigenvalue. Now we define the new operator hermitian operator $`D^{}=D/(a_+)`$ ($`a_+max[a_{},a_{}+a_{max}]`$) satisfies the property $`0D^{}1`$ ***We say that $`AB`$ if for all $`\mathrm{\Psi }`$ one has $`\mathrm{\Psi }|AB|\mathrm{\Psi }0`$. which means that it all eigenvalues belong to the interval $`[0,1]`$. Consider now the following operators

$`V_0=\sqrt{D^{}}=\sqrt{(a_{}I+A)/a_+},`$ (2)
$`V_1=\sqrt{IV_0^{}V_0}.`$ (3)
They satisfy the following condition $`_{i=0}^1V_i^{}V_i=I`$ so they represent so called generalised quantum measurement and can be easily implemented on our system. It has two outcomes $`i=0,1`$ with probabilities $`p_0=Tr(V_0^{}V_0\varrho )`$, $`p_1=Tr(V_1^{}V_1\varrho )=1p_0`$. Note that only single parameter $`p_0`$ describes this binary statistics. Now it is elementary to see that because of hermicity of $`V_0`$ (which means that $`V_0=V_0^{}`$) one has $`p_0=Tr((a_{}I+A)\varrho )/a_+`$ and finally, because of $`Tr(A\varrho )=A_\varrho `$ this leads to the main conclusion

$$A_\varrho =a_+p_0a_{}.$$
(4)
Thus we have reproduced mean value of arbitrary observable $`A`$ with bounded spectrum with help of single parameter $`p_0`$ coming from binary generalised quantum measurement (POVM).

It is remarkable that the above POVM can be performed on the system if only we have one qubit ancilla (additional physical system) and can control interaction between our system and the ancilla. Indeed this is all what binary POVM requires (, see Appendix of  for tutorial review). We prepare our ancilla qubit in the pure state $`|0`$. Then we perform unitary evolution $`U`$ of our global system: “system in state $`\varrho `$ \+ ancilla”. Finally we measure observable $`\sigma _z`$ on our ancilla. If we get result “up” (ancilla state unchanged ie. remains in initial $`|0`$) this corresponds to result $`i=0`$, if we get result “down” (ancilla state changed into $`|1`$) this corresponds to the result $`i=1`$ both occurring with probabilities $`p_0`$, $`p_1`$ defined above.

At a first glance the present scheme has close similarity to that of universal quantum estimator detecting nonlinear state functions  as in the latter only single control qubit is finally measured. There is a significant difference however, that makes the present scheme successful for CV case. We shall discuss that issue in the conclusion part of the paper.

Note that the above scheme allows to detect “mean value” of nonhermitian operator $`X`$ defined by $`X_\varrho `$ with help of decomposing $`X`$ into hermitian and antihermitian part ( cf. ) and detecting the corresponding observables with help of two binary POVM-s.

Product observables and distant labs paradigm .-

Suppose now that Alice and Bob are in distant labs paradigm ie. they are far apart ad they share some bipartite quantum state $`\varrho _{AB}`$. This is like in quantum teleportation process where they shared single state (here we allow $`\varrho `$ to be mixed). In such case Alice and Bob are allowed to perform local operations (LO) and communicate classically (CC). Suppose now that they want to detect mean value of some entanglement witness $`W=_{k=1}^mA_kB_k`$ with its structure and number chosen properly (see ). Because of LOCC restrictions this can be achieved only by measurement of local measurements and exchange of information. Usually it is done like in standard Bell inequalities (for similarity of entanglement witnesses formalism to Bell inequalities theory see ). Namely this corresponds to local measurements of observables $`A_k`$, $`B_k`$ (for each fixed $`k`$) but with keeping the record of results and finally establishing the mean value form joint statistics. However there is more outcomes in general so again there is a question whether we can reduce the above scheme to binary experiments. The answer is “Yes”, though the solution is not so simple as it was before. Suppose that Alice and Bob want to measure mean value

$$AB_{\varrho _{AB}}=Tr(AB\varrho _{AB})$$
(5)
of product observable $`AB`$ on shared state $`\varrho _{AB}`$. Then they should perform local POVM-s corresponding to local observables as defined in previous section but they should use the data in more sophisticated way. Let Alice POVM be $`\{V_0,V_1\}`$ (as before) while by Bob’s POVM we denote $`\{W_0,W_1\}`$. They have pairs of possible local outcomes $`i_A,i_B=0,1`$ where $`i_A`$ ($`i_B`$) corresponds to Alice (Bob) outcome respectively. Then, performing measurements on their ancillas they should not only estimate parameters $`p_0=Tr(W_0^{}W_0\varrho _A)`$, $`q_0=Tr(W_0^{}W_0\varrho _B)`$ which corresponds to normalised numbers of outcomes $`i_A=0`$, $`i_B=0`$ respectively. In addition they should also communicate classically and count all cases when they got the results $`i_A=i_B=0`$ correlated ie. coming from the copy of the state $`\varrho _{AB}`$. Normalising the resulting number of the cases ie. dividing it by the number of all measurements they they got joint correlation probability

$$p_{00}=Tr(V_0W_0\varrho _{AB})$$
(6)
of getting the same outcome $`i_A=i_B=0`$ on both sides from the same copy of the state.

The above process is equivalent to estimation of mean values $`\sigma _z^{(A)}`$, $`\sigma _z^{(B)}`$, and $`\sigma _z^{(A)}\sigma _z^B`$ on Alice and Bob local ancillas that were needed to implement the POVM . Thus the process is virtually identical to what happens in usual Bell-type inequality on two spin-$`\frac{1}{2}`$ particle where also marginal and correlation probabilities are determined. Summarising Alice and Bob need to determine probabilities $`p_0,q_0`$ and $`p_{00}`$ of standard Pauli $`\sigma _z`$ measurements on their ancillas. It is easy to see that from the probabilities they easily get the needed mean value as follows

$$AB_{\varrho _{AB}}=a_+b_+p_{00}+a_{}b_{}[a_+b_{}p_0+a_{}b_+q_0]$$
(7)
where $`b_\pm `$ are defined with respect to observable $`B`$ in full analogy to $`a_\pm `$. Thus again we have reduced LOCC measurement of $`AB`$ to two binary POVM-s with more careful data analysis leading not only to binary marginal distributions (determined by probabilities $`p_0`$, $`q_0`$) but also to correlation probability $`p_{00}`$. Finally let us note that the above reasoning can be generalised to multipartite LOCC scheme. Then only the proper hierarchy of correlation probabilities must be taken into account.

Binary Bell-like inequalities .- Note that any Bell inequality involving arbitrary bounded observables can be reduced in this way to the “binary Bell-like inequality” involving joint probabilities of binary events (like $`p_0`$, $`q_0`$, $`p_{00}`$ and their multipartite analogs). However validity of such inequality assumes validity of quantum mechanics (quantum interaction). Whether and when it is possible to remove the latter assumption in such modified ”binary Bell inequality” is an open question. In any case it seems that there is possibility of some universal translation of arbitrary Bell inequalities into the legitimate binary ones along the above lines. Discussion and conclusions .- We have discussed the problem of whether measurement of single observable with many eigenvalues can be restricted to estimation of single parameter. We have shown that it is always possible if (i)the observable is bounded, ie. has upper and lower bounds on its spectrum and (ii) one has well controlled interaction with single qubit ancilla.

We have constructed the corresponding POVM and pointed out that it can be achieved with only one additional quantum bit. Namely the estimated parameter corresponds to probability of getting one outcome of two possible in measurement on Pauli operator $`\sigma _z`$ on single qubit ancilla.

We have also considered the issue of detecting partially known entanglement with minimal number of estimated parameters in context of Ref. . In this case it happens that number of local observables involved in the measurement is equal to the corresponding binary POVM-s that can supersede them. The result of POVM-s, however should be used in more detailed way to get not only marginal (single parameter) binary statistics $`\{p_0,1p_0\}`$, ($`\{q_0,1q_0\}`$) on Alice (Bob) side but also join correlation probability $`p_{00}`$. It can be generalised to multipartite systems and leads to compression of usual Bell inequalities into “binary Bell-like inequalities” involving only joint probabilities of binary events.

Let us observe that in CV case the measurement of general observable is impossible - due to infinite number of outcomes one can only measure some approximated (“digitalised”) observable instead of the original one. The present binary POVM method seem to be the only one that provides the mean value of the observable itself rather than its approximation. The present result has some similarity to recent interferometric method  where final estimation comes form measurement of Pauli matrix $`\sigma _z`$. However its fundamental difference can be seen easily when one realises that the interferometric approach by no means can work for infinite-dimensional scenario called continuous variables (CV) case. The observable is there encoded by affine transformation $`A\varrho _A=\alpha I+\beta A`$ where $`I`$ stands for identity operator. Hence for CV $`\varrho _A`$ is no longer a quantum state (as the interferometric method of  requires) because has no finite trace. There is no problems like that for the present method. Even the presence of square root in formulas defining $`V_0`$, $`V_1`$ does not mean that the discussed difference is equivalent to that between probabilities and amplitudes in quantum theory. There is a deeper reason: in the present method the observable $`A`$ is encoded directly in global dynamics (ancilla-system interaction Hamiltonian that can be inferred from the POVM) rather than “programmed” into the “static” ancilla as it was proposed in Ref. .

There is, however, some important point that links the present approach with that of Ref. . Let us recall that some kind of “quantum programs” that implement some physical observable in physical system (ancilla) has been already presented in previous approach . Moreover there is general idea of quantum programming with quantum data structure  and systematic way of quantum gates programming .

In the above context an intriguing question arises naturally: is it possible to implement given observable as a kind of “program”, and if so, what is the most optimal way to do that ? Form the present analysis we already know that some CV observables can not be realised as a sort of “program” (state of the ancilla). But one can imagine the scenario: where observable parameters are “split” into the programmable part and the one that is non programmable but can be encoded into dynamics. In this context one would need measures that would quantify both parts. It seems that to characterise the second part the entangling power concept can be important  as well as quantum gates programming  and gates cost . Also, in case of continuous variables, the concept of both classical and quantum complexity of observable parameters will have to be taken into account.

Finally, it may be interesting to consider application of the present result in context of Bell inequalities tests for continuous variables systems .

The author thanks A. Ekert, D. Oi, C. M. Alves, Ch. Fuchs, M. Horodecki and R. Horodecki for interesting discussions. The work is partially supported by the project EQUIP, contract No. IST-1999-11053.