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# Momentum Distribution of a Weakly Coupled Fermi Gas

## I Introduction

In this article we apply the sea-boson method that is now powerful enough to yield most of the well-known results in one-dimension, to solve for the momentum distribution of electorns in the case when the electrons are in a continuum in two space dimensions with short range repulsive interactions. In other words, the two dimensional analog of the spinless Luttinger model. As a more nontrivial application we calculate the momentum distribution of a spinless Fermi system in one dimension with long-range confining (gauge) interactions and show that the system is a Wigner crystal. The momentum distribution of this system exhibits some unusual features that are probably new.

## II The Hamiltonian

Here we compute the momentum distribution of the spinless Fermi gas with short-range repulsion in two space dimensions in an effort to ascertain whether or not this system describes a Landau Fermi liquid. This exercise is simple and is an alternative to studying the Hubbard model in 2d where the algebra is quite involved. We expect the answers to qualitative questions such as the validity of Fermi liquid theory to be the same in both models since both involve very short-range interactions. We have argued before that whenever Fermi liquid theory breaks down, it does so maximally. That is, it breaks down for all values of the coupling. Thus it is sufficient to study the weakly coupled 2D system with short-range interactions where the analysis is straightforward. The intuition gained from this can then be transplanted to the 2D Hubbard model at large $`U`$, which is likely to be hard to solve even using sea-bosons. On the other hand, there may some qualitatively new physics in the case of electrons with spin. This will become clearer when we actually decide to study the Hubbard model directly in future publications. In the present case, the hamiltonian in the sea-boson language is given by,

$$H=\underset{\mathrm{𝐤𝐪}}{}\left(\frac{𝐤.𝐪}{m}\right)A_𝐤^{}(𝐪)A_𝐤(𝐪)+\underset{𝐪0}{}\frac{v_𝐪}{2V}\underset{\mathrm{𝐤𝐤}^{^{}}}{}[A_𝐤(𝐪)+A_𝐤^{}(𝐪)][A_𝐤^{^{}}(𝐪)+A_𝐤^{^{}}^{}(𝐪)]$$
(1)
This hamiltonian describes a self-interacting Fermi gas provided we assume that $`v_𝐪=\frac{v_0}{m}\text{ }\theta (\mathrm{\Lambda }|𝐪|)`$ where $`\mathrm{\Lambda }k_F`$ here $`0<v_01`$ is a dimensionless parameter. We may solve for the boson occupation number as follows.

$$A_𝐤^{}(𝐪)A_𝐤(𝐪)=\frac{1}{V}\underset{i}{}\frac{\mathrm{\Lambda }_𝐤(𝐪)}{(\omega _i+\frac{𝐤.𝐪}{m})^2}g_i^2(𝐪)$$
(2)
where $`\mathrm{\Lambda }_𝐤(𝐪)=n_F(𝐤𝐪/2)(1n_F(𝐤+𝐪/2))`$.

$$g_i^2(𝐪)=\frac{1}{V}\text{ }\underset{𝐤}{}\frac{n_F(𝐤𝐪/2)n_F(𝐤+𝐪/2)}{(\omega _i\frac{𝐤.𝐪}{m})^2}$$
(3)
$$ϵ_{RPA}(𝐪,\omega )=1+\frac{v_𝐪}{V}\underset{𝐤}{}\frac{n_F(𝐤+𝐪/2)n_F(𝐤𝐪/2)}{\omega \frac{𝐤.𝐪}{m}}$$
(4)
As argued in earlier works, we have to interpret sum over modes with care so as to not lose the particle-hole mode, the collective mode being obvious. The is particularly important in two dimensions where we expect both to be present. Thus the sum over modes is defined as follows.

$$\underset{i}{}\text{ }f(𝐪,\omega _i)=\frac{_0^{\mathrm{}}𝑑\omega \text{ }W(𝐪,\omega )\text{ }f(𝐪,\omega )}{_0^{\mathrm{}}𝑑\omega \text{ }W(𝐪,\omega )}$$
(5)
Here the weight function is given by,

$$W(𝐪,\omega )=Im\left(\frac{1}{ϵ_{RPA}(𝐪,\omega i0^+)}\right)$$
(6)
In our earlier work, we had suggested that in the above formula we have to use a dielectric function that is sensitive to significant qualitative changes in one-particle properties. The simple RPA dielectric function does not possess qualities we expect from a Wigner crystal. Thus we shall have to derive a new dielectric function using the localised basis rather than the plane-wave basis. In the case of the Fermi gas in two dimensions we find that the system is a Landau Fermi liquid and there is no need to use a better dielectric function, the simple RPA suffices. The momentum distirbution is always given by,

$$<n_𝐤>=\frac{1}{2}\left[1+e^{2S_B^0(𝐤)}\right]\text{ }n_F(𝐤)+\frac{1}{2}\left[1e^{2S_A^0(𝐤)}\right]\text{ }(1n_F(𝐤))$$
(7)
$$S_A^0(𝐤)=\underset{𝐪}{}A_{𝐤𝐪/2}^{}(𝐪)A_{𝐤𝐪/2}(𝐪)$$
(8)
$$S_B^0(𝐤)=\underset{𝐪}{}A_{𝐤+𝐪/2}^{}(𝐪)A_{𝐤+𝐪/2}(𝐪)$$
(9)
The computation of the boson occupation number $`A_𝐤^{}(𝐪)A_𝐤(𝐪)`$ is the key to evaluating one-particle properties.

## III  The Computations

In this section, we compute the various quantities defined in the previous sections. In the case of a of a Fermi gas in two dimensions with short-range repulsive interactions we may use the simple RPA dielectric function. The integrals are somewhat complicated since in two dimensions, the angular parts are very troublesome unlike in three dimensions. Therefore we take the easy way out and copy the results first derived by Stern.

$$ϵ_{RPA}^r(q,\omega )=1+\frac{mk_Fv_q}{2\pi q}\{\frac{q}{k_F}C_{}\left[\left(\frac{q}{2k_F}\frac{m\omega }{k_Fq}\right)^21\right]^{\frac{1}{2}}C_+\left[\left(\frac{q}{2k_F}+\frac{m\omega }{k_Fq}\right)^21\right]^{\frac{1}{2}}\}$$
(10)
$$ϵ_{RPA}^i(q,\omega )=\frac{mk_Fv_q}{2\pi q}\{D_{}\left[1\left[\frac{q}{2k_F}\frac{m\omega }{k_Fq}\right]^2\right]^{\frac{1}{2}}D_+\left[1\left[\frac{q}{2k_F}+\frac{m\omega }{k_Fq}\right]^2\right]^{\frac{1}{2}}\}$$
(11)
where,

$$C_\pm =sgn\left[\frac{q}{2k_F}\pm \frac{m\omega }{k_Fq}\right],\text{ }D_\pm =0,\text{ }\left|\frac{q}{2k_F}\pm \frac{m\omega }{k_Fq}\right|>1$$
(12)
$$C_\pm =0,\text{ }D_\pm =1,\text{ }\left|\frac{q}{2k_F}\pm \frac{m\omega }{k_Fq}\right|<1$$
(13)
$$g^2(𝐪,\omega )=\frac{mk_F}{2\pi q}\text{ }\text{ }\{\frac{mC_{}}{k_Fq}\left[\left(\frac{q}{2k_F}\frac{m\omega }{k_Fq}\right)^21\right]^{\frac{1}{2}}\left(\frac{q}{2k_F}\frac{m\omega }{k_Fq}\right)\frac{mC_+}{k_Fq}\left[\left(\frac{q}{2k_F}+\frac{m\omega }{k_Fq}\right)^21\right]^{\frac{1}{2}}\left(\frac{q}{2k_F}+\frac{m\omega }{k_Fq}\right)\}$$
(14)
$`A_𝐤^{}(𝐪)A_𝐤(𝐪)={\displaystyle \frac{1}{V}}{\displaystyle \frac{1}{Z(q)}}{\displaystyle _0^{\mathrm{}}}𝑑\omega \text{ }W(q,\omega )\text{ }{\displaystyle \frac{\mathrm{\Lambda }_𝐤(𝐪)}{(\omega +\frac{𝐤.𝐪}{m})^2}}\text{ }g^2(𝐪,\omega )`$

$$W(q,\omega )=\frac{ϵ_{RPA}^i(q,\omega )}{ϵ_{RPA}^{r2}(q,\omega )+ϵ_{RPA}^{i2}(q,\omega )}$$
(15)
$$Z(q)=_0^{\mathrm{}}𝑑\omega \text{ }W(q,\omega )$$
(16)
In general we have,

$$S_A^0(𝐤)=\frac{1}{(2\pi )^2}_0^{\mathrm{}}𝑑q\text{ }q\text{ }\frac{1}{Z(q)}_0^{\mathrm{}}𝑑\omega \text{ }W(q,\omega )\text{ }f_A(k,q,\omega )\text{ }g^2(𝐪,\omega )$$
(17)
$$S_B^0(𝐤)=\frac{1}{(2\pi )^2}_0^{\mathrm{}}𝑑q\text{ }q\text{ }\frac{1}{Z(q)}_0^{\mathrm{}}𝑑\omega \text{ }W(q,\omega )\text{ }f_B(k,q,\omega )g^2(𝐪,\omega )$$
(18)
$$f_A(k,q,\omega )=_0^{2\pi }𝑑\theta \text{ }\frac{\theta (k_F^2k^2q^2+2kqcos(\theta ))}{(\omega +\frac{kq}{m}cos(\theta )ϵ_q)^2}$$
(19)
$$f_B(k,q,\omega )=_0^{2\pi }𝑑\theta \text{ }\frac{\theta (k^2+q^2k_F^2+2kqcos(\theta ))}{(\omega +\frac{kq}{m}cos(\theta )+ϵ_q)^2}$$
(20)
Define,

$$u(x;A,B)𝑑x\text{ }\frac{1}{(A+B\text{ }Cos[x])^2}$$
(21)
From $`Mathematica^{TM}`$ we find,

$`u(x;A,B)=2A{\displaystyle \frac{\text{ }ArcTanh\left[\frac{(AB)Tan\left[\frac{x}{2}\right]}{\sqrt{B^2A^2}}\right]}{(A^2B^2)\sqrt{B^2A^2}}}`$

$$+\frac{B\text{ }Sin[x]}{(B^2A^2)(A+B\text{ }Cos[x])}$$
(22)
Integrating by parts we find,

$$f_A(k,q,\omega )=_0^{2\pi }𝑑\theta \text{ }sin\theta \text{ }\text{ }\delta (\frac{k_F^2k^2q^2}{2kq}+cos(\theta ))\text{ }u(\theta ;\omega ϵ_q,\frac{kq}{m})$$
(23)
$$f_B(k,q,\omega )=_0^{2\pi }𝑑\theta \text{ }sin\theta \text{ }\text{ }\delta (\frac{k^2+q^2k_F^2}{2kq}+cos(\theta ))\text{ }u(\theta ;\omega +ϵ_q,\frac{kq}{m})$$
(24)
This may be rewritten as,

$`f_A(k,q,\omega )={\displaystyle _0^\pi }𝑑\theta \text{ }sin\theta \text{ }\text{ }\delta ({\displaystyle \frac{k_F^2k^2q^2}{2kq}}+cos(\theta ))\text{ }u(\theta ;\omega ϵ_q,{\displaystyle \frac{kq}{m}})`$

$$_0^\pi 𝑑\theta \text{ }sin\theta \text{ }\text{ }\delta (\frac{k_F^2k^2q^2}{2kq}cos(\theta ))\text{ }u(\theta +\pi ;\omega ϵ_q,\frac{kq}{m})$$
(25)
$`f_B(k,q,\omega )={\displaystyle _0^\pi }𝑑\theta \text{ }sin\theta \text{ }\text{ }\delta ({\displaystyle \frac{k^2+q^2k_F^2}{2kq}}+cos(\theta ))\text{ }u(\theta ;\omega +ϵ_q,{\displaystyle \frac{kq}{m}})`$

$$_0^\pi 𝑑\theta \text{ }sin\theta \text{ }\text{ }\delta (\frac{k^2+q^2k_F^2}{2kq}cos(\theta ))\text{ }u(\theta +\pi ;\omega +ϵ_q,\frac{kq}{m})$$
(26)
$$\theta _0=arccos\left[\frac{k^2+q^2k_F^2}{2kq}\right]$$
(27)
$$\theta _0^{^{}}=arccos\left[\frac{k^2q^2+k_F^2}{2kq}\right]$$
(28)
$`f_A(k,q,\omega )=u(\theta _0;\omega ϵ_q,{\displaystyle \frac{kq}{m}})\left[\theta ({\displaystyle \frac{k_F^2k^2q^2}{2kq}}+1)\theta ({\displaystyle \frac{k_F^2k^2q^2}{2kq}}1)\right]`$

$$u(\theta _0^{^{}}+\pi ;\omega ϵ_q,\frac{kq}{m})\left[\theta (1\frac{k_F^2k^2q^2}{2kq})\theta (1\frac{k_F^2k^2q^2}{2kq})\right]$$
(29)
$`f_B(k,q,\omega )=u(\theta _0^{^{}};\omega +ϵ_q,{\displaystyle \frac{kq}{m}})\left[\theta ({\displaystyle \frac{k^2+q^2k_F^2}{2kq}}+1)\theta ({\displaystyle \frac{k^2+q^2k_F^2}{2kq}}1)\right]`$

$$u(\theta _0+\pi ;\omega +ϵ_q,\frac{kq}{m})\text{ }\left[\theta (1\frac{k^2+q^2k_F^2}{2kq})\theta (1\frac{k^2+q^2k_F^2}{2kq})\right]$$
(30)
The collective mode occurs when $`Im[ϵ]=0`$, that is, for small enough $`q`$. This means that we have to treat this separately.

$`S_A^0(𝐤)={\displaystyle \frac{1}{(2\pi )^2}}{\displaystyle _0^{\mathrm{}}}𝑑q\text{ }q\text{ }{\displaystyle \frac{1}{Z(q)}}{\displaystyle _0^{\mathrm{}}}𝑑\omega \text{ }W(q,\omega )\text{ }f_A(k,q,\omega )\text{ }g^2(𝐪,\omega )`$

$$+\frac{1}{(2\pi )^2}_0^{\mathrm{}}𝑑q\text{ }q\text{ }\text{ }f_A(k,q,\omega _c)\text{ }g^2(𝐪,\omega _c)$$
(31)
$`S_B^0(𝐤)={\displaystyle \frac{1}{(2\pi )^2}}{\displaystyle _0^{\mathrm{}}}𝑑q\text{ }q\text{ }{\displaystyle \frac{1}{Z(q)}}{\displaystyle _0^{\mathrm{}}}𝑑\omega \text{ }W(q,\omega )\text{ }f_B(k,q,\omega )g^2(𝐪,\omega )`$

$$+\frac{1}{(2\pi )^2}_0^{\mathrm{}}𝑑q\text{ }q\text{ }f_B(k,q,\omega _c)g^2(𝐪,\omega _c)$$
(32)
Here it is implicit that in $`W`$ we assume that $`Im[ϵ]0`$. The dispersion of the collective mode may be found using $`\mathrm{𝑀𝑎𝑡ℎ𝑒𝑚𝑎𝑡𝑖𝑐𝑎}^{TM}`$. It is given below.

$$\omega _c(q)=q\text{ }(2\pi +mv_q)\frac{(\pi ^2q^2+m\pi q^2v_q+k_F^2m^2v_q^2)^{\frac{1}{2}}}{2m^2\sqrt{\pi }v_q\sqrt{\pi +mv_q}}$$
(33)
This dispersion is real and positive for all $`q`$ and for all $`v_q>0`$. Thus in the small $`q`$ limit, where using just the RPA dielectric function is justified and is also the limit where the close to the Fermi surface features of the momentum distribution is given exactly, we are justified in retaining only the coherent part. Thus we may write,

$$S_A^0(𝐤)\frac{1}{(2\pi )^2}_0^{\mathrm{}}𝑑q\text{ }q\text{ }\text{ }f_A(k,q,\omega _c)\text{ }g^2(𝐪,\omega _c)$$
(34)
$$S_B^0(𝐤)\frac{1}{(2\pi )^2}_0^{\mathrm{}}𝑑q\text{ }q\text{ }f_B(k,q,\omega _c)g^2(𝐪,\omega _c)$$
(35)
To determine whether or not Fermi liquid theory breaks down, we have to compute,

$$S_A^0(k_F)\frac{1}{(2\pi )^2}_0^{\mathrm{}}𝑑q\text{ }q\text{ }\text{ }f_A(k_F,q,\omega _c)\text{ }g^2(𝐪,\omega _c)$$
(36)
$$S_B^0(k_F)\frac{1}{(2\pi )^2}_0^{\mathrm{}}𝑑q\text{ }q\text{ }f_B(k_F,q,\omega _c)g^2(𝐪,\omega _c)$$
(37)
If $`S_A^0(k_F),S_B^0(k_F)<\mathrm{}`$ then the ground state is a Landau Fermi liquid. If $`S_A^0(k_F)=S_B^0(k_F)=\mathrm{}`$ then the system is a non-Fermi liquid. For small $`q`$ if we set $`\omega _c=v_{eff}\text{ }q`$ we have,

$$f_A(k_F,q,\omega _c)f_B(k_F,q,\omega _c)1/q^2$$
(38)
Also,

$$g^2(𝐪,\omega _c)q$$
(39)
Thus the integrals in Eq.( 36) and Eq.( 37) are infrared finite. This means that $`S_A^0(k_F),S_B^0(k_F)<\mathrm{}`$ and the system is a Landau Fermi liquid. The details of the momentum distribution can be worked out but are not terribly important.

## IV One Dimensional System with Long-Range Interactions

In this case, we expect the system to be a Wigner crystal. Thus we have to be careful about the choice of the dielectric function. First, we postulate that $`v_q=2e^2/(q\text{ }a)^2`$ which corresponds to the gauge potential. Here $`a`$ has dimensions of length and $`e^2>0`$ is dimensionless. From the form of this potential, one hopes that we need not concern ourselves with the issues that were relevant in the case of the Calogero-Sutherland model namely the repulsion attraction duality (more prosaically called back-scattering). Thus we may write as before,

$`A_𝐤^{}(𝐪)A_𝐤(𝐪)={\displaystyle \frac{1}{V}}{\displaystyle \frac{1}{Z(q)}}{\displaystyle _0^{\mathrm{}}}𝑑\omega \text{ }W(q,\omega )\text{ }{\displaystyle \frac{\mathrm{\Lambda }_𝐤(𝐪)}{(\omega +\frac{𝐤.𝐪}{m})^2}}\text{ }g^2(𝐪,\omega )`$

$$W(q,\omega )=\frac{ϵ^i(q,\omega )}{ϵ^{r2}(q,\omega )+ϵ^{i2}(q,\omega )}$$
(40)
$$Z(q)=_0^{\mathrm{}}𝑑\omega \text{ }W(q,\omega )$$
(41)
$$g^2(𝐪,\omega )=\frac{1}{v_q}\frac{}{\omega }ϵ(𝐪,\omega )$$
(42)
As mentioned before, we have to be extra careful in making sure that we choose the right dielectric function. The RPA-dielectric function is not likely to suffice since its static structure factor (SSF) does not exhibit the features we expect from a Wigner crystal. In particular, we expect $`S(2k_F)=\mathrm{}`$ as we shall see soon. To convince ourselves of this we ascertain the properties of the RPA dielectric function with long-range interactions.

$$ϵ_{RPA}^r(q,\omega )=1+v_q\frac{m}{2\pi q}Log\left[\frac{(k_F+q/2)^2\left(\frac{m\omega }{q}\right)^2}{(k_Fq/2)^2\left(\frac{m\omega }{q}\right)^2}\right]$$
(43)
The zero of the above dielectric function gives us the dispersion of the collective modes.

$$\omega _c(q)=\frac{|q|}{m}\sqrt{\frac{(k_F+q/2)^2(k_Fq/2)^2exp(\frac{2\pi q}{mv_q})}{1exp(\frac{2\pi q}{mv_q})}}$$
(44)
For $`|q|k_F`$ and $`v_q=2e^2/(aq)^2`$ we find,

$$\omega _c(q)\frac{1}{m}\sqrt{\frac{e^2k_Fm}{a^2}}\sqrt{\frac{2}{\pi }}+\frac{a^2k_F\sqrt{\frac{e^2k_Fm}{a^2}}\sqrt{\frac{\pi }{2}}q^2}{2e^2m^2}+O(q^4)$$
(45)
This plasmon-like gap $`\omega _0\frac{1}{m}\sqrt{\frac{e^2k_Fm}{a^2}}\sqrt{\frac{2}{\pi }}`$ in the collective mode is present due to the characteristic $`1/q^2`$ nature of the potential. But this is also present in the three dimensional electron gas and is not a sign of an insulator since the latter is not at high densities. A gap in the  one-particle  Green function at the Fermi momentum could be taken as a sign of insulating behaviour. However, in our approach we are unable to compute the full Green function as yet. Thus we must resort to a more indirect approach. For a Wigner crystal, the SSF must exhibit certain singularities. Thus we have to use the generalised-RPA that is sensitive to qualitative changes in single-particle properties. The new dielectric function will involve the full momentum distribution which has to be determined self-consistently using the above sea-boson equations. In our earlier work we suggested that the new dielectric function should also involve fluctutations in the momentum distribution, however it now appears that that is fortunately not needed. The number-number correlation function is vanishingly small in the thermodynamic limit as shown in another preprint and this means we may simply write,

$$ϵ(𝐪,\omega )=1+\frac{v_q}{L}\underset{k}{}\frac{\overline{n}_{k+q/2}\overline{n}_{kq/2}}{\omega \xi _{k+q/2}+\xi _{kq/2}}$$
(46)
$$\xi _k=\frac{k^2}{2m}\underset{q0}{}\frac{v_q}{L}\overline{n}_{kq}$$
(47)
and the momentum distribution is determined self-consistently using the sea-boson equations (Eq.( 7)). This is too difficult to solve analytically and hence we have to resort to a numerical solution. In order to simplify proceedings even further, we use only the collective mode. The particle-hole mode which is due to a nonzero $`Im[ϵ]`$ is needed if one is interested in features of the momentum distribution away from the Fermi surface more accurately. However we shall hope that this is given not too badly even at these regions far from the Fermi points.

$$A_𝐤^{}(𝐪)A_𝐤(𝐪)=\frac{1}{V}\text{ }\frac{\mathrm{\Lambda }_𝐤(𝐪)}{(\omega _c(q)+\frac{k.q}{m})^2}\text{ }g^2(𝐪,\omega _c)$$
(48)
$$g^2(𝐪,\omega _c)=\frac{m\omega _c}{\pi q}\left[\frac{1}{\omega _c^2(v_Fq+ϵ_q)^2}\frac{1}{\omega _c^2(v_Fqϵ_q)^2}\right]$$
(49)
$$S_A^0(k)=\frac{1}{L}\underset{q}{}\text{ }\frac{n_F(kq)}{(\omega _c(q)+\frac{k.q}{m}ϵ_q)^2}\text{ }g^2(𝐪,\omega _c)$$
(50)
$$S_B^0(k)=\frac{1}{L}\underset{q}{}\text{ }\frac{(1n_F(k+q))}{(\omega _c(q)+\frac{k.q}{m}+ϵ_q)^2}\text{ }g^2(𝐪,\omega _c)$$
(51)
To proceed further, we have to ascertain the nature of the collective modes $`\omega _c`$. If we use the RPA-dielectric function, we find a constant dispersion (plasmon) for small $`|q|`$. However we have found that this choice is inconsistent since if we use the momentum distribution obtained from this to solve for the dielectric function and recompute the collective mode we obtain a completely different answer namely : $`\omega _c(q)=v_s|q|`$. Therefore it is critical that we get the dispersion right. It appears then that we have to use the form given in the appendix which is not easy to simplify. A systematic approach for obtaining the dispersion of the collective modes has been suggested by Sen and Baskaran. Since the plane-wave basis is not appropriate for deriving a formula for the dielectric function of a Wigner crystal, we shall follow this approach. First, we would like ascertain the lattice structure in the small $`a`$ limit. In this limit, the potential energy dominates over the kinetic energy. If we assume that the electrons are all on a circle of perimeter $`L`$ then to minimise the potential energy, we have to maximize the separation. This leads to an equally spaced set of lattice points with lattice constant $`l_c`$ such that $`N\text{ }l_c=L`$. Thus we have $`l_c=1/\rho _0=\pi /k_F`$. Thus we assume that the electrons all lie on a circle with equal spacing between them. Therefore we expect the structure factor to diverge for a momentum $`q_0=2\pi /l_c=2k_F`$. From the Bijl-Feynman formula $`S(q)=ϵ_q/\omega _c(q)`$ we may suspect that a choice of $`\omega _c`$ that vanishes at $`q=2k_F`$ is needed. The form of the dispersion is given in the appendix. For $`\pi /N|q\text{ }l_c|2\pi `$ it seems that $`\omega _q\omega _0`$. For $`|q\text{ }l_c|\pi /N`$ we have to be more careful. And of course we must have $`\omega _q=0`$ for $`q\text{ }l_c=\pm 2\pi `$. But since in the thermodynamic limit $`\pi /N0`$ we may choose (hopefully) $`\omega _q\omega _0`$. In Fig. 1 and 2 we see the momentum distribution obtained from these formulas has been plotted. In fact, we may write down a closed formula for the momentum distribution.

$$\overline{n}_k=\frac{1}{2}(1+Exp\left[\frac{m\text{ }\omega _0}{k_F^2k^2}\right])n_F(k)+\frac{1}{2}(1Exp\left[\frac{m\text{ }\omega _0}{k^2k_F^2}\right])(1n_F(k))$$
(52)
The striking feature of this momentum distribution is that it is perfectly flat at $`|k|=k_F`$. In other words, not only is the slope zero but all the derivatives of the momentum distribution vanish at $`|k|=k_F`$. This is a striking prediction. This may be contrasted with the smooth Gaussian function of Gori-Giorgi and Ziesche ( Eq.(B1) in their Appendix B ). But they consider three dimensional systems which may be different from the one studied here. One particle spectral functions are accessible to tunneling experiments or angle-resolved photoemission spectroscopy(ARPES). A more difficult problem may be to experimentally realise a 1d electron system with long-range gauge interactions.

The formula below for the static structure factor is derived in the appendix.

$$S(q)=\frac{1}{N}\text{ }\frac{sin^2(\frac{qN\text{ }l_c}{2})}{sin^2(\frac{q\text{ }l_c}{2})}\text{ }e^{\frac{q^2}{m\omega _0}}$$
(53)
This may be further simplified in the thermodynamic limit as follows. Consider,

$$\delta (x)\frac{sin(N\text{ }x)}{\pi \text{ }x}$$
(54)
Then we may write,

$$S(q)=\delta (q)\frac{2\pi }{l_c}+\delta (q2k_F)\frac{2\pi }{l_c}\text{ }e^{\frac{4k_F^2}{m\omega _0}}$$
(55)
As we can see here the strucutre factor diverges at $`|q|=2k_F`$ which means the system is a Wigner crystal ( a true Wigner crystal, since the divergence is from a delta-function )

## V Appendix

Here we use the approach suggested by Sen to derive a formula for the collective modes. The formula Eq.( 46) although probably right is not very illuminating, for it is hard to see how the structure factor derived from this formula possesses the features we expect namely a divergence at $`|q|=2k_F`$. Thus we would like to derive a formula for the dielectric function where this feature is manifest. To do this we adopt the localised basis rather than the plane-wave basis. In real space, the hamiltonian we are studying is written as follows.

$$H=\underset{i=0}{\overset{N1}{}}\frac{p_i^2}{2m}\frac{e^2}{a^2}\underset{i>j}{}|x_ix_j|$$
(56)
We assume that particles are on a circle and $`|x|`$ is the chord length. We would like to compute the dielectric function using this model. The density operator in momentum space is,

$$\rho _𝐪=\underset{m=0}{\overset{N1}{}}e^{iq\left(m\text{ }l_c+\stackrel{~}{x}_m\right)}$$
(57)
Here $`x_m=m\text{ }l_c+\stackrel{~}{x}_m`$ is measured along the circumference of the circle (see Fig. 3 below).

The average density is given by,

$$\rho _𝐪=\underset{m=0}{\overset{N1}{}}e^{iq\text{ }m\text{ }l_c}e^{\frac{1}{2}q^2\text{ }<\stackrel{~}{x}_m^2>}$$
(58)
It can be shown that (see below) $`<\stackrel{~}{x}_n^2>=1/m\omega _0`$, independent of the index $`n`$. Thus we have,

$$\rho _𝐪=\frac{1e^{iqN\text{ }l_c}}{1e^{iq\text{ }l_c}}e^{\frac{q^2}{2m\omega _0}}$$
(59)
In those instances where $`<\rho _q>0`$ the static structure factor is given by,

$$S(q)\frac{|<\rho _𝐪>|^2}{N}=\frac{1}{N}\text{ }\left(\frac{1e^{iqN\text{ }l_c}}{1e^{iq\text{ }l_c}}\right)^2\text{ }e^{\frac{q^2}{m\omega _0}}=\frac{1}{N}\text{ }\frac{sin^2(\frac{qN\text{ }l_c}{2})}{sin^2(\frac{q\text{ }l_c}{2})}\text{ }e^{\frac{q^2}{m\omega _0}}$$
(60)
The rest of the details are as follows. We write $`\stackrel{~}{x}_m(t)R\text{ }\stackrel{~}{\theta }_m(t)`$. In terms of the small angles $`\stackrel{~}{\theta }_i`$ the hamiltonian in Eq.( 56) may be written as follows.

$$H=\frac{1}{2mR^2}\underset{m=0}{\overset{N1}{}}\text{ }\frac{^2}{\stackrel{~}{\theta }_m^2}\frac{R\text{ }e^2}{2a^2}\underset{mm^{^{}}}{}\left[(cos(2\pi \frac{m}{N}+\stackrel{~}{\theta }_m)cos(2\pi \frac{m^{^{}}}{N}+\stackrel{~}{\theta }_m^{^{}}))^2+(sin(2\pi \frac{m}{N}+\stackrel{~}{\theta }_m)sin(2\pi \frac{m^{^{}}}{N}+\stackrel{~}{\theta }_m^{^{}}))^2\right]^{\frac{1}{2}}$$
(61)
We may expand the above hamiltonian in powers of the angle and retain only the leading terms to arrive at the following hamiltonian in the harmonic approximation.

$$H=\underset{n=0}{\overset{N1}{}}\text{ }\frac{\stackrel{~}{p}_n^2}{2m}+\underset{nn^{^{}}}{}A(n,n^{^{}})\text{ }(\stackrel{~}{x}_n\stackrel{~}{x}_n^{^{}})^2+\underset{nn^{^{}}}{}B(n,n^{^{}})\text{ }(\stackrel{~}{x}_n\stackrel{~}{x}_n^{^{}})$$
(62)
where,

$$A(n,n^{^{}})=\frac{\pi e^2}{4La^2}\text{ }sin(\pi \frac{(nn^{^{}})}{N})$$
(63)
$$B(n,n^{^{}})=\frac{e^2}{2a^2}\text{ }sgn(sin(\pi \frac{(nn^{^{}})}{N}))\text{ }cos(\pi \frac{(nn^{^{}})}{N})$$
(64)
Despite appearences to the contrary, the extremum of the potential is at $`\stackrel{~}{x}_n0`$. Since $`A>0`$, this extremum is also a minimum. One has to now compute the various correlation function of the system. The primary one of interest is,

$$G_{11}(nt;n^{^{}}t^{^{}})=<T\text{ }\stackrel{~}{x}_n(t)\text{ }\stackrel{~}{x}_n^{^{}}(t^{^{}})>$$
(65)
The other is,

$$G_{21}(nt;n^{^{}}t^{^{}})=<T\text{ }\stackrel{~}{p}_n(t)\text{ }\stackrel{~}{x}_n^{^{}}(t^{^{}})>$$
(66)
Thus we have,

$$i\frac{}{t}G_{11}(nt;n^{^{}}t^{^{}})=\frac{i}{m}G_{21}(nt;n^{^{}}t^{^{}})$$
(67)
$$i\frac{}{t}G_{21}(nt;n^{^{}}t^{^{}})=\delta _{n,n^{^{}}}\delta (tt^{^{}})4i\underset{jn}{}A(n,j)(G_{11}(nt;n^{^{}}t^{^{}})G_{11}(jt;n^{^{}}t^{^{}}))$$
(68)
This may be solved by a Fourier transform.

$$G_{ij}(nt;n^{^{}}t^{^{}})=\frac{1}{i\beta }\underset{p}{}e^{z_p(tt^{^{}})}\frac{1}{N}\underset{q}{}e^{iq\text{ }l_c(nn^{^{}})}\stackrel{~}{G}_{ij}(q,z_p)$$
(69)
Thus we have,

$$i\text{ }z_p\text{ }\stackrel{~}{G}_{11}(q,z_p)=\frac{i}{m}\stackrel{~}{G}_{21}(q,z_p)$$
(70)
$$i\text{ }z_p\text{ }\stackrel{~}{G}_{21}(q,z_p)=1+4i\text{ }(\stackrel{~}{A}(q)\stackrel{~}{A}(0))\text{ }\stackrel{~}{G}_{11}(q,z_p)$$
(71)
$$\stackrel{~}{A}(q)=\underset{j}{}A(j)e^{iq\text{ }l_c\text{ }j}$$
(72)
$$\stackrel{~}{G}_{11}(q,z_p)=\left(i\text{ }m\text{ }z_p^24i\text{ }(\stackrel{~}{A}(q)\stackrel{~}{A}(0))\right)^1$$
(73)
Thus,

$$G_{11}(nt;n^{^{}}t^{^{}})=\frac{1}{N}\underset{q}{}e^{iq\text{ }l_c(nn^{^{}})}\frac{1}{\beta }\underset{p}{}e^{z_p(tt^{^{}})}\left(m\text{ }z_p^24\text{ }(\stackrel{~}{A}(q)\stackrel{~}{A}(0))\right)^1$$
(74)
$$\stackrel{~}{A}(q)=\frac{c_0}{2i}\underset{j=0}{\overset{N1}{}}\left(e^{i(\frac{\pi }{N}+q\text{ }l_c)j}e^{i(\frac{\pi }{N}+q\text{ }l_c)j}\right)=\frac{c_0}{2i}\left(\frac{1+e^{iq\text{ }l_cN}}{1e^{i(\frac{\pi }{N}+q\text{ }l_c)}}\frac{1+e^{iq\text{ }l_cN}}{1e^{i(\frac{\pi }{N}+q\text{ }l_c)}}\right)$$
(75)
$$\stackrel{~}{A}(0)=\frac{c_0}{2i}\left(\frac{2}{1e^{i\frac{\pi }{N}}}\frac{2}{1e^{i\frac{\pi }{N}}}\right)\frac{k_Fe^2}{2\pi a^2}$$
(76)
Here $`c_0=\pi e^2/4La^2`$. The dispersion of the collective mode is then given by,

$$\omega _q=\sqrt{\frac{4}{m}}\left(\stackrel{~}{A}(0)\stackrel{~}{A}(q)\right)^{\frac{1}{2}}$$
(77)
If $`q=0`$ or $`q=2k_F`$ then $`\omega _q=0`$. For a more thorough analysis one has to compute the full dielectric function from the DDDCF and use it to compute the full momentum distribution that is accurate even away from the Fermi surface. However we shall be content at features close to the Fermi surface. For the static structure factor we have to compute the equal time version of the correlation function. We find that $`\omega _q`$ is in general, complex. This means that the eigenmodes also have a finite lifetime. Thus we have,

$`G_{11}(nt;n^{^{}}t)={\displaystyle \frac{1}{N}}{\displaystyle \underset{q}{}}e^{iq\text{ }l_c(nn^{^{}})}{\displaystyle \frac{1}{2\pi m}}{\displaystyle _{\mathrm{}}^{\mathrm{}}}𝑑z_p\text{ }\left(z_p^2+\omega _c^2(q)\right)^1`$

$$=\frac{1}{2m\text{ }N}\underset{q}{}\frac{e^{iq\text{ }l_c(nn^{^{}})}}{\omega _c(q)}$$
(78)
From Eq.( 77) it is clear that for $`\pi /N|q\text{ }l_c|<2\pi `$ we have $`\omega _q\omega _0`$ since $`\stackrel{~}{A}(q)0`$ for $`q`$ in this region. Since in the thermodynamic limit, this is all of $`q`$, we shall boldy write,

$$<x_n(t)\text{ }x_n^{^{}}(t)>=\frac{1}{2m\text{ }N}\underset{q}{}\frac{e^{iq\text{ }l_c(nn^{^{}})}}{\omega _0}=\delta _{n,n^{^{}}}\text{ }\frac{1}{m\omega _0}$$
(79)
## VI Acknowledgements

The author would like to thank Dr. Debanand Sa for sharing his extensive knowledge of Many Body Theory and for teaching the author how to plot the figures in this article. Also Mr. Akbar Jaffari’s help with $`Mathematica^{TM}`$ is gratefully acknowledged.


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# Equilibrium in Heavy Ion Collisions

## 1 Introduction

The purpose of relativistic heavy ion collisions is to produce and study new forms of matter. Therefore, one of the most basic requirements is that a system close to thermal equilibrium is generated in these collisions. Considerable effort has gone into this question with an emphasis on the description of particle abundances. Indeed, the hypothesis of a thermalized system (thermal model) is very successful in reproducing and predicting measured particle ratios of a wide range of energies and system sizes (for a recent review see Ref. ).

However, particle abundances provide only very limited information about the system and the actual (non-thermal) dynamics may simply be averaged out in these observables. This is the underlying idea of the statistical model by Fermi , which assumes that phase space dominates simple (single particle) observables of a multi-particle system. Indeed, the statistical approach not only works for heavy ion systems but also for $`e^+e^{}`$ or proton-proton collisions. In the latter cases, there is hardly any matter produced which is in equilibrium. Therefore, the success of the thermal model in reproducing the particle ratios is a necessary, but not sufficient, condition for the existence of matter close to equilibrium.

We could for instance imagine that a heavy ion reaction is simply a collection of many independent nucleon-nucleon collisions without any re-interaction of the secondary particles (Fig. 1(a)). This system would still look thermal in the particle ratios, but hardly constitute matter (for a more detailed discussion see Ref. ).

The other extreme, depicted in Fig. 1(b), is matter equilibrated over the entire volume of the system. Particle ratios alone cannot distinguish between these two scenarios. But are there additional measurements, such as multi-particle correlations, that allow us to distinguish between the two scenarios?

In the limit that each small system of Fig. 1(a) can be described in the grand-canonical approximation, there is no way to distinguish between the two scenarios by simply measuring final state particle yields and correlations. Even if the subsystems are separated by arbitrary distances. In this limit, the free energy of the system is just the sum of the free energies of any subdivision, i.e. correlations are absent. This is for instance the case for pions at high energies.

However, additional conserved charges, such as strangeness introduce correlations. In the scenario of Fig.1(a), strangeness needs to be conserved in each small volume separately, thus reducing the yield of multiply strange hadrons, such as the Omega baryon . This is illustrated in Fig.2, where we show the abundance of strange particles (normalized to the pion number). Up to a volume of about 20 times that of a nucleon-nucleon system, explicit strangeness conservation reduces the yield; most dramatically for the $`S=3`$ states.

The question is then: can we utilize the correlations introduced by the strangeness conservation to determine the region over which strangeness is equilibrated? To address this issue let us discuss the following model. Consider a system of total volume $`V_f`$ divided into $`p`$ domains in which strangeness is explicitly conserved. Suppose further that each of these subsystems has the same temperature. This assumption is somewhat justified since it is expected that kinetic equilibrium is reached faster than chemical equilibrium. More importantly, in very high energy collisions of all species of ‘in states’ (e.g., $`e^+e^{}`$, $`p,p`$ and $`A,A`$), the freeze-out temperature assumes an almost universal value of $`170\mathrm{MeV}`$. Hence, it is reasonable to assume that each domain freezes out independently with a temperature $`T170`$. Furthermore, let us denote by $`V_p=V_f/p`$ the volume of each domain. As we increase the number of domains or decrease the domain volume, the effect of local strangeness conservation becomes more prominent. As a result, the number of strange particles is reduced in the same fashion as depicted in Fig.2 (see also ). However, for domain volumes

$$V_p>20V_{nuc},$$
(1)
the effect of strangeness conservation on the average particle number is small. Here, $`V_{nuc}`$ denotes the volume of a nucleon-nucleon collision. This is probably the case at RHIC, where hardly any centrality dependence of the strange particle yields is observed. At SPS energies the situation is different. There, NA57  measures a strong centrality dependence of the $`\mathrm{\Omega }`$-baryon yield, which is compatible with the rise of the $`S=3`$ curve of Fig.2(a) thus indicating a rather small strangeness equilibration volume $`V20V_{nuc.}`$ even for the most central collisions.

So what can be done, if, as it is most likely the case at RHIC, the domain volume is larger than $`20V_{nuc}`$ and the sensitivity of the single particle yield to the domain size becomes rather weak. The obvious idea is to measure many particle coincidences. If the domain is sufficiently large, such that, the production of three units of strangeness (such as an $`\mathrm{\Omega }`$-baryon) is not affected by local strangeness conservation, then perhaps the production of 6 or 9 etc., units of strangeness is. This is demonstrated in Fig. 3, where we plot the probability distribution of $`\mathrm{\Omega }`$-baryons for different number of domains. Obviously, for $`N_\mathrm{\Omega }5`$, the sensitivity on the domain size is quite substantial. The probabilities to be measured are $`P>10^6`$ and are thus, in principle, accessible in a heavy ion experiment, where of the order of $`10^6`$ events are being collected.

In Fig.3(b) we show the ratio of the $`\mathrm{\Omega }`$ probability distribution over that of a Poisson distribution. The Poisson distribution is fixed by the average value of the true distribution. We find that for $`N_\mathrm{\Omega }5`$ the probabilities are essentially given by the Poisson distribution. Actually, the more domains we have, the closer we are to a Poisson distribution. At first sight, this is entirely counter intuitive. Many domains means small domain volume which in turn implies that the explicit strangeness conservation should be most relevant. Thus the system should deviate maximally from a grand-canonical description. At the same time we find a Poissonian behavior, which is often considered an indication for a system in the grand-canonical limit.

The reason, we see Poisson like behavior in our case, is that for each small domain the probability to find an $`\mathrm{\Omega }`$ is essentially binomial; either we find none or we find one.

$`P_{domain}(0)`$ $`=`$ $`1ϵ`$
$`P_{domain}(1)`$ $`=`$ $`ϵ`$
$`P_{domain}(N>1)`$ $``$ $`0`$ (2)
The probability to find more than one can be ignored. And having many domains, this binomial distribution turns in to a Poisson distribution as long as $`N_\mathrm{\Omega }N_{domains}`$. Furthermore, since the probability distribution falls off very rapidly (see Fig.3(a)), two particle observables are determined by exactly the region where the distribution is very close to Poisson. As an amusing consequence, the variance is given by the mean (see Fig.4), just as in the grand-canonical limit, although we are in a region where explicit strangeness conservation is essential. Therefore, two particle observables do not provide new information about the size of the underlying domains. Quite to the contrary, they may lead to the wrong conclusion about the properties of the system at hand.

## 2 Conclusions

We have discussed the production of strange particles as a possible measure of the strangeness equilibrium volume. This volume will provide a lower bound on the equilibrium volume created in a heavy ion collision. We have shown, that the measurement of multiple $`\mathrm{\Omega }`$-baryon final states with $`N_\mathrm{\Omega }5`$ can determine the size of this volume. We have further pointed out that two particle correlation will not provide new information compared to single particle measurements. In conclusion, to establish the degree of equilibrium reached in these collisions requires a very precise and dedicated measurement of multi-particle final states. To which extent this can be achieved in present heavy ion experiments remains to be seen.

## Acknowledgments

This work was supported in part by the Natural Sciences and Engineering Research Council of Canada and in part by the Director, Office of Science, Office of High Energy and Nuclear Physics, Division of Nuclear Physics, and by the Office of Basic Energy Sciences, Division of Nuclear Sciences, of the U.S. Department of Energy under Contract No. DE-AC03-76SF00098.


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# Appearance of Half-Metallicity in the Quaternary Heusler Alloys

## I Introduction

Heusler alloys consist a large family of intermetallic compounds which attract regularly considerable attention due to the variety of magnetic phenomena which they present. Lately the interest has been focused on the ones being half-metals (HM)111I will use the abbreviation HM to denote both the “half-metal” and the “half-metallic”. like NiMnSb or Co2MnSn.deGroot83 ; Galanakis00 ; Galanakis02a ; Galanakis02b  These compounds are ferromagnets for which the minority spin-band presents a gap and the Fermi level falls within this gap. Thus the spin polarization at the Fermi level is 100% and these materials are of special interest for spintronic applications;Soulen98 ; Prinz98  the spin of the electron and not the charge is used as the property to control the device. Contrary to other HM systems like the diluted magnetic semiconductors or the manganites and some oxides,Soulen98  the half- and full-Heusler alloys (e.g. NiMnSb and Co2MnSn, respectively) and the zinc-blende compounds like CrAsGalanakisCrAs  present very high Curie temperatures making them attractive for industrial applications.

Lately I have devoted a lot of work on the latter compounds trying to address three main points i) the origin of the half-metallicityGalanakis02a ; Galanakis02b ; GalanakisCrAs  ii) whether the half-metallicity is preserved at the surfaces or filmsGalanakisCrAs ; iosifSURF  and iii) to predict new half-metallic materials which may present better growth on top of semiconductors.Galanakis02a ; Galanakis02b ; GalanakisCrAs  Using first principle calculations it was shown in the case of the ordered half-Heusler alloys like NiMnSb that the gap is formed between the occupied bonding $`d`$ states resulting from the interaction between the higher- and the lower-valent transition metal atoms and the corresponding antibonding states.Galanakis02a  For the full-Heusler alloys like Co2MnSn the situation is more complicated since there are also states located only at the Co sites and the resulting gap is tiny.Galanakis02b  The total spin moment for the latter compounds is given by the relation $`M_t`$=$`Z_t`$-24, where $`M_t`$ is the total spin moment in $`\mu _B`$ and $`Z_t`$ the total number of valence electrons. I will discuss this behavior in detail in a later paragraph.

In the present contribution I will conclude this study by examining the behavior of the so-called quaternary Heusler alloys. In the latter compounds, one of the four sites is occupied by two different kinds of neighboring elements like Co2\[Cr1-xMnx\]Al where the Y site is occupied by Cr or Mn atoms (see Fig. 1 in Ref. Galanakis02b,  for the definition of the structure). To perform this study I used the Korringa-Kohn-Rostoker (KKR) methodPapanikolaou02  developed by Professor Akai, which has been already used with success to study the magnetic semiconductors.Akai98  The atomic disorder at a specific site is implemented using the coherent potential approximation (CPA). The space is divided in non-overlapping muffin-tin spheres and the vanishing charge in the interstitial region is considered to be constant and charge neutrality is imposed. Such an approximation is reasonable to describe a close-packed structure like the one of the Heusler alloys. To check the validity of this description I compared the total spin moment with the full-potential calculations performed in Ref. Galanakis02b, . For all the compounds with the exception of Co2VAl both methods produced similar magnetic properties for the experimental lattice constants.lattice-csts  V $`3d`$ wavefunctions have a large extent and the muffin-tin approximation is not adequate to describe the V magnetism; thus I had to use a lattice constant 4% larger than the experimental one to get a half-metallic compound, as predicted by the full-potential KKR for the experimental lattice constant. I assumed that the lattice constant varies linearly with the concentration $`x`$ which has been verified for several quaternary alloys.lattice-csts  Finally I should mention that the total spin moment is not exactly an integer due to numerical inaccuracies. To decide whether an alloy is half-metallic or not I used the total DOS as a criterion, as was also the case in the previous studies.Galanakis02a ; Galanakis02b ; GalanakisCrAs  I will firstly focus my study on the behavior of the total spin moment for several cases and show that it follows the Slater-Pauling behavior when the limiting cases are half-metals. Afterwards I will study the case where the Y site (see Fig.1 in Ref. Galanakis02b, ) is occupied by two different elements like Co2\[Cr1-xMnx\]Al, followed by the case when there are two different types of $`sp`$ atoms like Co2Mn\[Al1-xSnx\]. Final case is when the X sites are disordered like \[Fe1-xCox\]2MnAl. At the end I summarize and conclude.

As it was shown in Ref. Galanakis02b,  the total spin moment in the case of the half-metallic full-Heusler alloys obeys the rule $`M_t=Z_t24`$, where $`M_t`$ is the total spin moment in $`\mu _B`$ and $`Z_t`$ the total number of valence electrons. The 24 arises from the fact that there are in total 12 occupied minority states; e.g. in the case of Co2MnAl Al provides one minority $`s`$ band very low in energy and three minority $`p`$ bands which accommodate also transition metal $`d`$ electrons. There are also five occupied bonding $`d`$ bands created from the interaction between the Mn and the Co atoms. The Fermi level falls within the gap created by the occupied triple degenerated $`d`$ states and the unoccupied double degenerated $`d`$ states which are exclusively located at the Co sites and are permitted by the symmetry of the crystal. The moments behavior is the well-known Slater-Pauling behavior known from the binary alloys. In the latter compounds the spin moment decreases with $`Z_t`$ since the spin-up states are completely occupied and the extra electrons occupy spin-down states reducing the total spin moment. In the case of the full Heusler alloys the Fermi level is fixed within the minority band gap and the extra electrons as we change the chemical elements occupy exclusively spin-up states and the total spin moment increases. Using the KKR-CPA method we calculated the total spin moment for several quaternary alloys taking into account several possible combinations of chemical elements and assuming in all case a concentration increment of 0.1. I resume my results in Fig. 1. The first possible case is when I have two different low-valent transition metal atoms at the Y site like Co2\[Cr1-xMnx\]Al. The total spin moment varies linearly between the 3 $`\mu _B`$ of Co2CrAl and the 4 $`\mu _B`$ of Co2MnAl. In the case of the Co2\[Cr1-xFex\]Al and Co2\[Mn1-xFex\]Al compounds and up to around $`x`$=0.6 the total spin moment shows the SP behavior but for larger concentrations it slightly deviates to account for the not integer value of Co2FeAl.Galanakis02b  This behavior on the figure is clearly seen when we compare the lines for the Co2\[Mn1-xFex\]Al and Co2Mn\[Al1-xSnx\] compounds; the latter family following the SP behavior. The second case is when one mixes the $`sp`$ elements, but as I just mentioned these compounds also obey the rule for the total spin moments. The third and final case is to mix the higher valent transition metal atoms like in \[Fe1-xCox\]2MnAl and \[Rh1-xCox\]2MnAl alloys. In the first case the total spin moment varies linearly between the 2 and 4 $`\mu _B`$ of Fe2MnAl and Co2MnAl compounds, respectively. Rh is isoelectronic to Co and for the second family of compounds we find a constant integer value of 4 $`\mu _B`$ for all the concentrations. A special case is Mn2VAl which has less than 24 electrons and the total spin moment is -2 $`\mu _B`$. If now I mix Mn and Co I get a family of compounds where the total spin moment varies linearly between the -2 $`\mu _B`$ and the 2 $`\mu _B`$ and for $`x`$=0.5 I get the case of a paramagnetic compound consisting of magnetic elements. Thus all the compounds obey the rule $`M_t`$=$`Z_t`$-24, showing the Slater-Pauling behavior regardless of the origin of the extra charge. In the next paragraphs I will analyze in detail every case.

The first large family of quaternary alloys which are susceptible to be HMs are the ones where there are two kinds, Y and Y, of low-valent transition metal atoms : X2(Y1-xY$`{}_{x}{}^{}{}_{}{}^{}`$)Z, where X stands for the high-valent transition metal atom and Z for the $`sp`$ atom. I will concentrate my analysis on Co2\[Cr1-xMnx\]Al. Already in Ref. Galanakis02b,  it was shown that both Co2CrAl and Co2MnAl are HMs with a total spin moment of 3 $`\mu _B`$ and 4 $`\mu _B`$, respectively. In Fig. 2 I present the atom-projected DOS and in Table 1 the spin moments scaled to one atom for several concentrations. For all concentrations, one gets a HM system since the Fermi level falls within the minority gap. The width of the gap is the same for all compounds since the gap is formed between states located exclusively at the Co sites and which are little affected by the lower-valent transition metal atoms like Mn and Cr.Galanakis02b  This is clearly seen in Fig. 2 where the gap in the case of the Cr and Mn atoms is much larger than for the Co atoms. The total spin moment scales linearly between the two extremes reflecting the half-metallicity. For low Mn concentrations, the Mn atom acts like an impurity and the $`e_g`$ and $`t_{2g}`$ electrons are well separated. This is clearly seen in the Mn DOS, where for small Mn concentration there is a double peak in the majority band just below the Fermi level. The lower peak is the $`e_g`$ electrons and the higher peak the $`t_{2g}`$ electrons of Mn. When the Mn concentration increases these states overlap and they can not be any more distinguished and Mn shows a more itinerant-like magnetism. The states lower in energy around -3 eV are $`t_{2g}`$-like states which couple to the $`p`$ states of Al and fill the bands created by the latter ones. In the case of Cr the behavior is the inverse. It is for the case of high Cr concentrations, where the $`e_g`$ and $`t_{2g}`$ are distinguished. For low Cr concentrations the population of the occupied minority states is larger and they are lower in energy than for high concentrations attracting also the unoccupied states lower in energy and resulting to a smaller spin moment. The differences in the Co DOS mainly arise from the different position of the Cr and Mn majority bands through the Coulomb interaction and the Co spin moment only slightly changes with the concentration. Finally in the case of Co2\[Cr1-xFex\]Al and Co2\[Mn1-xFex\]Al compounds the situation is similar but the Co moments show more important changes since Fe can not account only by itself for the extra electron and the Co moment has also to reach a higher value. This was discussed in detail in Ref. Galanakis02b, .

Now I will go on with the case of the X2Y\[Z1-xZ$`{}_{x}{}^{}{}_{}{}^{}`$\] compounds, where I change the charge at the Z site. I studied both the Co2Mn\[Al1-xSix\] and Co2Mn\[Al1-xSnx\]. Si and Sn are isoelectronic and both families present the same behavior, thus I will restrict my presentation to the second family. The moment changes from 4 up to 5 $`\mu _B`$ linearly and thus all the intermediate cases are HMs. In Table 2 I have gathered the atom-resolved spin-moments. The $`sp`$ atoms show a practically constant moment and the extra charge is taken into account by the transition metal atoms. If I look carefully at the Mn majority spin band (not presented here), there are unoccupied states at the vicinity of the Fermi level which pass under the Fermi level and become occupied as the concentration of Sn increases. Thus the Mn spin moment increases practically linearly from 2.6 to 3.2 $`\mu _B`$. The higher polarization of the Mn $`d`$ states polarizes also the Co bands since they form a common majority band and the Co moment increases by 0.2 $`\mu _B`$.

The last case I will discuss is when I mix the high-valent transition metal atoms. The first family is the \[Fe1-xCox\]2MnAl, where the total spin moment increases from 2 to 4 $`\mu _B`$ with the concentration. The Al moment stays small and is negligible while the Mn moment is 2.6 $`\mu _B`$ for all concentrations. The Fe moment varies form $``$0.32 to $``$0.26 $`\mu _B`$ and the Co one from 0.63 to 0.75 $`\mu _B`$. Thus the atomic spin moments change little and the increase in the total spin moment arises exclusively from the substitution of Fe by Co. It is also interesting to compare \[Fe0.5Co0.5\]2MnAl with $`\mathrm{FeCoMnAl}`$. In the latter compound one of the sublattices is occupied exclusively by Fe atoms and the other by Co ones. Both systems are HMs as can be seen in Fig. 3 and the total spin moment is 3 $`\mu _B`$. Both compounds show similar atomic spin moments, thus the exact position of the Fe and Co atoms is not so relevant for the magnetic properties, which are controlled mainly by the concentration of the chemical elements. If I compare the DOSs presented in Fig. 3, I see that the atom projected ones have the same characteristics although the ones for FeCoMnAl are more spiky. The main difference is a small majority gap just below the Fermi level in FeCoMnAl which is washed out for \[Fe0.5Co0.5\]2MnAl. This gap is the signature of the order.
The second family of compounds is the \[Rh1-xCox\]2MnAl. Rh and Co are isoelectronic elements and the total spin moment is 4 $`\mu _B`$ for all concentrations. Also RhCoMnAl is a HM with magnetic properties similar to \[Rh0.5Co0.5\]2MnAl as it was the case for the compounds containing Fe. Since Rh moment is much smaller than the Co one, the Mn moment has to increase considerably, from 2.6 to 3.4 $`\mu _B`$, with the increase of Rh concentration to keep the total spin moment constant,.

A special case uder study is the \[Mn1-xCox\]2VAl family. For this compound the spin moment changes from $``$2 to 2 $`\mu _B`$ with the concentration $`x`$. As shown in Ref. Galanakis02b,  the Mn and V atoms in Mn2VAl are antiferromagnetically coupled and V carries a large spin moment, while in Co2VAl the Co and V atoms are ferromagnetically coupled and the moment is mainly carried by the Co atoms. For $`x`$=0.5 there is the case of a compound with zero total spin moment but with magnetic constituents; $`m^{\mathrm{Mn}}=0.47\mu _B`$, $`m^{\mathrm{Co}}=0.20\mu _B`$ and $`m^\mathrm{V}=0.23\mu _B`$. The Mn spin moment decreases from $``$1.45 $`\mu _B`$ to -0.35 with the concentration $`x`$ while the Co spin moment increases from 0.2 to 0.95 $`\mu _B`$ and the V one decreases from 0.8 to 0.16 $`\mu _B`$.

In this contribution I expanded the study already performed for the ordered Heusler alloys to cover also the quaternary Heusler compounds like Co2\[Cr1-xMnx\]Al, Co2Mn\[Al1-xSnx\] and \[Fe1-xCox\]2MnAl. Using the Korringa-Kohn-Rostoker method in the coherent potential approximation I have shown that independently from which site is disordered, all compounds are half-metals and the total spin moment $`M_t`$ scales linearly with the total number of valence electrons $`Z_t`$ following the rule $`M_t=Z_t24`$, thus $`M_t`$ scales also linearly with the concentration $`x`$. Depending of the family under study the atomic spin moments change in a way that the above rule, known also as the Slater-Pauling behavior, is obeyed. Finally an interesting case is \[Mn1-xCox\]2VAl where the moment scales linearly from $`2`$ $`\mu _B`$ to 2 $`\mu _B`$ and for $`x=0.5`$ the total spin moment is zero but the constituents are magnetic.

###### Acknowledgements.

Financial support from the RT Network of Computational Magnetoelectronics (Contract RTN1-1999-00145) of the European Commission is greatfully acknowledged. The author would like to thank Professor P. H. Dederichs for stimulating discussions and Dr. K. Sato for his help during the calculations.


text:
# Bound entangled states violate a non-symmetric local uncertainty relation

## Abstract

As a consequence of having a positive partial transpose, bound entangled states lack many of the properties otherwise associated with entanglement. It is therefore interesting to identify properties that distinguish bound entangled states from separable states. In this paper, it is shown that some bound entangled states violate a non-symmetric class of local uncertainty relations (quant-ph/0212090). This result indicates that the asymmetry of non-classical correlations may be a characteristic feature of bound entanglement.

Entanglement is an essential element of quantum information theory and is known to be responsible for a wide variety of non-classical effects Bel64 ; Eke91 ; Ben92 ; Ben93 ; Ben96 . However, it is not generally clear what properties of entanglement are required for any particular application. In fact, the properties of mixed entangled states are so difficult to characterize that even the question whether a given density matrix is entangled or separable may be difficult to answer Per96 ; Hor96 ; Hor97 ; Lew00 ; Guh02 . For $`2\times 2`$ and $`2\times 3`$ systems, this problem can be solved by testing whether the partial transpose of the density matrix is positive or not Per96 ; Hor96 . However, for higher dimensional Hilbert spaces, there are examples of entangled states with a positive partial transpose Hor97 ; Hor98 ; Hor00 . Since the positivity of the partial transpose is a fundamental non-local property of the state that cannot be changed using only local operations and classical communication, the entanglement of states with positive partial transpose cannot be distilled to singlett form and is therefore not available for standard applications in quantum information protocols Hor98 . For this reason, entangled states with positive partial transpose are generally referred to as bound entangled states. Nevertheless, the inseparability of bound entanglement suggests that there are other fundamental properties of entanglement that distinguish bound entanglement from separable states. In particular, it would be interesting to know whether there are some potentially useful properties of bound entanglement that can be applied without requiring distillation to pure states. In this paper, it is shown that some bound entangled states do indeed have such a property. Specifically, the correlations between the two systems in the $`3\times 3`$ bound entanglement analyzed in the following overcome the local uncertainty limit Hof02 . This means that bound entanglement could be applied directly in quantum communication, e.g. for quantum teleportation or for dense coding, since the amount of noise in data transmission would clearly be less than that of the corresponding classical limit.

The type of bound entanglement considered in this paper is the $`3\times 3`$ entanlgement first presented in Hor97 . Since the angular momentum components of the spin-1 algebra will be used in the analysis, it is most convenient to express this state in the $`\widehat{l}_z`$ basis as

$`\widehat{\rho }_a`$ $`=`$ $`{\displaystyle \frac{a}{1+8a}}\left(1;01;0+1;+11;+1+0;10;1+0;+10;+1++1;0+1;0\right)`$ (1)
$`+{\displaystyle \frac{3a}{1+8a}}E_{\text{max.}}E_{\text{max.}}+{\displaystyle \frac{1}{1+8a}}\mathrm{\Pi }\mathrm{\Pi },`$
$`\text{where}E_{\text{max.}}={\displaystyle \frac{1}{\sqrt{3}}}\left(1;1+0;0++1;+1\right)`$
$`\text{and}\mathrm{\Pi }=\sqrt{{\displaystyle \frac{1+a}{2}}}+1;1+\sqrt{{\displaystyle \frac{1a}{2}}}+1;+1.`$
The parpameter $`a`$ can take any value between zero and one. In order to analyze the correlations between the physical properties of the two three level systems represented by this density matrix, it is necessary to express the statistics of the density matrix in terms of expectation values of observables. A particularily convenient description of this type can be obtained by using a set of eight Hermitian generating operators $`\widehat{\lambda }_i`$ characterized by the relations Mahler

$`\text{Tr}\{\widehat{\lambda }_i\}`$ $`=`$ $`0`$
$`\text{Tr}\{\widehat{\lambda }_i\widehat{\lambda }_j\}`$ $`=`$ $`2\delta _{i,j}`$ (2)
$`{\displaystyle \underset{i}{}}\widehat{\lambda }_i^2`$ $`=`$ $`{\displaystyle \frac{16}{3}}\widehat{1}.`$ (3)
The expectation values of these generating operators can then be interpreted as a generalization of the Bloch vector. In particular, the purity of the density matrix of a three level system can be expressed as

$$\text{Tr}\{\widehat{\rho }_{\text{local}}^2\}=\frac{1}{3}+\frac{1}{2}\underset{i}{}\widehat{\lambda }_i^2.$$
(4)
This relation implies that the length of the eight dimensional Bloch vector is limited to $`\sqrt{4/3}`$. Using equations (3) and (4), it is then possible to formulate the sum uncertainty relation Hof02  for the generating operators $`\widehat{\lambda }_i`$,

$$\underset{i}{}\delta \lambda _i^24.$$
(5)
As explained in Hof02 , this purity uncertainty can be used to define a sufficient condition for entanglement. Specifically, no separable state of the $`3\times 3`$ system can violate any local uncertainty relation of the form

$$\underset{i}{}\delta \left(\lambda _i(1)\lambda _i(2)\right)^28,$$
(6)
where $`\lambda _i(1/2)`$ represent the measurement outcomes for the observables corresponding to the operators $`\widehat{\lambda }_i(1/2)`$, respectively. It should be noted, however, that $`\widehat{\lambda }_i(1)`$ and $`\widehat{\lambda }_i(2)`$ do not have to be the same operators. Indeed, it is an important part of the result presented in this paper that they can have completely different properties.

It is now possible to define an optimal selection of operators $`\widehat{\lambda }_i(1)`$ and $`\widehat{\lambda }_i(2)`$ for the bound entangled state (1). In order to obtain both a compact formulation and a direct connection with the physical properties of a spin 1 system, one fundamental set of generating operators can be defined using the operators of the spin components, $`\widehat{l}_x`$, $`\widehat{l}_y`$, and $`\widehat{l}_z`$, and their quadratic functions,

$`\widehat{Q}_{ij}`$ $`=`$ $`\widehat{l}_i\widehat{l}_j+\widehat{l}_j\widehat{l}_i`$
$`\widehat{S}_{xy}`$ $`=`$ $`\widehat{l}_x^2\widehat{l}_y^2`$
$`\widehat{G}_z`$ $`=`$ $`\sqrt{3}\left(\widehat{l}_z^2{\displaystyle \frac{2}{3}}\right).`$ (7)
With these basic definitions, the correlations of the bound entanglement described by (1) can be expressed in terms of optimally aligned operator pairs. This optimal alignment is determined by maximizing the total correlation given by

$$K_{\text{total}}=\underset{i}{}\widehat{\lambda }_i(1)\widehat{\lambda }_i(2).$$
(8)
The choices of $`\widehat{\lambda }_1(1)`$ to $`\widehat{\lambda }_5(1)`$ are determined by the fact that these operator properties are only correlated with the respective operator properties $`\widehat{\lambda }_1(2)`$ to $`\widehat{\lambda }_5(2)`$ in system 2. However, there are some cross correlations in the remaining three operator properties, making it necessary to determine a non-trivial selection of operators. In general, the optimized operator alignment can be given by the following set of operator pairs,

$`\widehat{\lambda }_1(1)=\widehat{l}_x(1)`$ $`\widehat{\lambda }_1(2)=\widehat{l}_x(2)`$
$`\widehat{\lambda }_2(1)=\widehat{l}_y(1)`$ $`\widehat{\lambda }_2(2)=\widehat{l}_y(2)`$
$`\widehat{\lambda }_3(1)=\widehat{Q}_{xy}(1)`$ $`\widehat{\lambda }_3(2)=\widehat{Q}_{xy}(2)`$
$`\widehat{\lambda }_4(1)=\widehat{Q}_{yz}(1)`$ $`\widehat{\lambda }_4(2)=\widehat{Q}_{yz}(2)`$
$`\widehat{\lambda }_5(1)=\widehat{Q}_{zx}(1)`$ $`\widehat{\lambda }_5(2)=\widehat{Q}_{zx}(2)`$
$`\widehat{\lambda }_6(1)=\widehat{Z}(1)`$ $`\widehat{\lambda }_6(2)=\widehat{l}_z(2)`$
$`\widehat{\lambda }_7(1)=\widehat{F}_{xy}(1)`$ $`\widehat{\lambda }_7(2)=\widehat{S}_{xy}(2)`$
$`\widehat{\lambda }_8(1)=\widehat{F}_z(1)`$ $`\widehat{\lambda }_8(2)=\widehat{G}_z(2),`$ (9)
where $`\widehat{Z}(1)`$, $`\widehat{F}_{xy}(1)`$, and $`\widehat{F}_z(1)`$ are linear combinations of $`\widehat{l}_z(1)`$, $`\widehat{S}_{xy}(1)`$, and $`\widehat{G}_z(1)`$ that have to be optimized depending on the specific value of $`a`$ chosen for $`\widehat{\rho }`$ in (1). The result of this optimization reads

$`\widehat{Z}`$ $`=`$ $`{\displaystyle \frac{1}{2}}\widehat{l}_z+{\displaystyle \frac{\sqrt{3}}{2}}\widehat{G}_z`$
$`\widehat{F}_{xy}`$ $`=`$ $`{\displaystyle \frac{1+2a}{2+a}}\widehat{S}_{xy}+{\displaystyle \frac{\sqrt{3(1a^2)}}{2+a}}\left({\displaystyle \frac{\sqrt{3}}{2}}\widehat{l}_z{\displaystyle \frac{1}{2}}\widehat{G}_z\right)`$
$`\widehat{F}_z`$ $`=`$ $`{\displaystyle \frac{1+2a}{2+a}}\left({\displaystyle \frac{\sqrt{3}}{2}}\widehat{l}_z{\displaystyle \frac{1}{2}}\widehat{G}_z\right){\displaystyle \frac{\sqrt{3(1a^2)}}{2+a}}\widehat{S}_{xy}.`$ (10)
With this choice of operator properties, the maximal correlation achieved is always equal to $`K_{\text{total}}=4/3`$. Since this result is exactly equal to the square of the maximal length of the local Bloch vector, the optimized correlation already corresponds to the maximal correlation that can be achieved in separable systems. The local uncertainty defined by (6) and (Bound entangled states violate a non-symmetric local uncertainty relation) can now be evaluated by using this correlation,

$`{\displaystyle \underset{i}{}}\delta \left(\lambda _i(1)\lambda _i(2)\right)^2`$ $`=`$ $`\underset{32/32K_{\text{total}}}{\underset{}{\left({\displaystyle \underset{i}{}}(\widehat{\lambda }_i(1)\widehat{\lambda }_i(2))^2\right)}}\left({\displaystyle \underset{i}{}}\widehat{\lambda }_i(1)\widehat{\lambda }_i(2)^2\right)`$ (11)
$`=`$ $`8\left({\displaystyle \underset{i}{}}\widehat{\lambda }_i(1)\widehat{\lambda }_i(2)^2\right)<8.`$
The local uncertainty relation (6) is therefore violated because of the non-vanishing mismatch in the local expectation values given by

$`\lambda _7(1)\lambda _7(2)`$ $`=`$ $`{\displaystyle \frac{3a\sqrt{1a^2}}{(2+a)(1+8a)}}`$
$`\lambda _8(1)\lambda _8(2)`$ $`=`$ $`{\displaystyle \frac{\sqrt{3}a(1a)}{(2+a)(1+8a)}}.`$ (12)
Any separable states with a maximal correlation total of $`K_{\text{total}}=4/3`$ must have perfectly aligned local Bloch vectors. However, the mismatch given by equation (Bound entangled states violate a non-symmetric local uncertainty relation) shows that this is not the case for the bound entangled state $`\rho _a`$ given by equation (1). Therefore, this class of bound entangled states violates the local uncertainty relation (6).

As discussed in Hof02 , a useful measure of the relative violation of local uncertainty can be obtained by normalizing the amount by which the uncertainty is violated with the uncertainty limit,

$`C_{\text{LUR}}`$ $`=`$ $`1{\displaystyle \frac{1}{8}}{\displaystyle \underset{i}{}}\delta \left(\lambda _i(1)\lambda _i(2)\right)^2`$ (13)
$`=`$ $`{\displaystyle \frac{1}{8}}\left(\lambda _7(1)\lambda _7(2)^2+\lambda _8(1)\lambda _8(2)^2\right)`$
$`=`$ $`{\displaystyle \frac{3a^2(1a)}{4(2+a)(1+8a)^2}}.`$
The dependence of this relative violation of local uncertainty on the parameter $`a`$ that defines the bound entangled state is shown in figure 1. This result shows that the non-classical correlations of the bound entangled states considered here are about one thousand times weaker than the non-classical correlations of maximally entangled states. It is also interesting to note that the maximal amount of bound entanglement is obtained for $`a0.3077`$, with a relative local uncertainty violation of $`C_{\text{LUR}}0.00178`$.

Using the violation of local uncertainty as a criterion, it is also possible to extend the class of bound entangled states given by equation (1) to mixtures of $`\widehat{\rho }_a`$ and white noise,

$$\widehat{\rho }(a;p_N)=p_N\widehat{1}\widehat{1}+(1p_N)\widehat{\rho }_a.$$
(14)
Such states still violate the local uncertainty relation (6) as long as the noise level is below the limit given by

$$\frac{p_N}{3(1p_N)^2}<C_{\text{LUR}}(p_N=0),$$
(15)
where $`C_{\text{LUR}}(p_N=0)`$ is the relative violation of local uncertainty for $`\widehat{\rho }_a`$ given by equation (13) above. This result indicates that an addition of noise to bound entanglement is not critical if the noise level is well below $`0.5\%`$, thus determining the level of precision required for an experimental investigation of bound entangled states.

Besides the possibility of quantifying the non-classical properties of bound entanglement, the violation of local uncertainty relations also provides insights into the physical properties of bound entanglement. The local uncertainty relation (6) defines a correspondence between the properties $`\widehat{\lambda }_i(1)`$ of system one and the properties $`\widehat{\lambda }_i(2)`$ of system two. However, equation (Bound entangled states violate a non-symmetric local uncertainty relation) defines the last three operator pairs in a highly asymmetric fashion. In particular, the correlated operators do not even have the same eigenvalue spectrum. It may well be that this lack of symmetry in bound entanglement is the main practical obstacle preventing the construction of entanglement purification protocols for bound entangled states Hor98 . Nevertheless the fact that bound entanglement overcomes the uncertainty limit given by relation (6) suggests that it may actually be used directly to realize a kind of quantum teleportation. Specifically, quantum teleportation using bound entanglement would transfer the properties of the input state to properties of the output state according to a trace preserving map defined by the Bell measurement and the pair correlations given by (Bound entangled states violate a non-symmetric local uncertainty relation). Since this map changes the eigenvalue spectrum of operators, it is necessarily non-positive. The positivity of the output state is only preserved by the noise added in the transfer process. Even though this kind of asymmetric teleportation therefore requires a certain minimum of noise, the violation of the local uncertainty relation (6) shows that the transfer of properties would still be more precise than local operations and classical communication would allow. Quantum teleportation using bound entangled states can thus be seen as a non-classical implementation of a non-positive map, similar to quantum cloning or the universal NOT operation Buz96 ; Gis97 ; Buz99 .

In conclusion, it has been shown that the bound entangled states given by (1) violate the local uncertainty relation (6) defined by the choice of generating operators (Bound entangled states violate a non-symmetric local uncertainty relation). It is then possible to quantify the amount of entanglement in terms of the relative violation of local uncertainty and to identify the non-classical correlations between the two systems in terms of local physical properties. The result indicates a specific kind of asymmetry between the correlated operator properties, characterized by the fact that the correlated operators do not share the same eigenvalue spectrum. It may well be that this kind of asymmetry is largely responsible for the lack of distillability in bound entanglement. However, the violation of local uncertainty itself shows that bound entanglement may overcome the classical limit in applications such as quantum teleportation or dense coding.


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# Heterodyne Near-Field Scattering

## Abstract

We describe an optical technique based on the statistical analysis of the random intensity distribution due to the interference of the near-field scattered light with the strong transmitted beam. It is shown that, from the study of the two-dimensional power spectrum of the intensity, one derives the scattered intensity as a function of the scattering wave vector. Near-field conditions are specified and discussed. The substantial advantages over traditional scattering technique are pointed out, and is indicated that the technique could be of interest for wave lengths other than visible light.

Scattering techniques represent a powerful tool to probe the structure of matter. Syncrotron radiation, neutron and light scattering allow to investigate phenomena occurring across a wide range of lengthscales, spanning from the atomic one up to fractions of a millimeter. Scattering is used for the determination of the structure factor of liquids, macromolecules, gels, porous materials and complex fluids, by detecting the intensity $`I_S\left(\mathrm{\Theta }\right)`$ of the scattered radiation in the far field as a function of the scattering angle $`\mathrm{\Theta }`$. Each point in the far field is illuminated by radiation coming from different portions of the sample, and the superposition of the scattered fields with random phases gives rise to coherence areas (speckles) goodman . According to Van Cittert and Zernike theorem, the size and shape of the speckles in the far field is related to the intensity distribution of the probe beam. All the classical techniques rely on the measurement of the average scattered intensity, and no physical information can be gained from the statistical analysis of the far field speckles.

In this paper we will describe a scattering technique based on the statistical analysis of the random intensity modulation due to the interference of the strong transmitted beam and the near field scattered light. We will show that one can derive the scattered intensity distribution $`I_S\left(\mathrm{\Theta }\right)`$ from the two dimensional power spectrum of the intensity fluctuations. The Heterodyne technique is a more powerful and simpler alternative to the Homodyne Near Field Scattering that we have recently presented carpineti2000 ; carpineti2001 . It offers many substantial advantages over the homodyne technique and the conventional small angle light scattering. There is no need of the rather awkward block of the transmitted beam as in the homodyne case, and this makes the layout very simple and with no necessity of any alignment. It allows rigorous (static) stray light subtraction without any blank measurement. Also, being a self referencing technique, it allows to determine absolute differential scattering cross sections. It also has a wide dynamic range, since the signal depends on the amplitude of the scattered fields and not on the scattered intensities. Finally, it gives much improved statistical accuracy. It is worth pointing out that in principle the technique can be used with other type of scattering, like syncrotron or FEL radiation, or whenever coherence properties are adequate to generate speckles.

The following discussion provides the rationale behind the heterodyne technique.

As in classical light scattering, we send a collimated laser beam with wave vector $`\stackrel{}{k}_0`$ through a sample, and our goal is to measure $`I_S\left(Q\right)`$, the intensity of the light scattered at wave vector $`\stackrel{}{k}_S`$ as a function of the transferred momentum $`\stackrel{}{Q}=\stackrel{}{k}_S\stackrel{}{k}_0`$. In the technique presented here, this task is accomplished by measuring and analyzing the intensity of light in a plane near the cell, in the forward scattering direction (see Fig. 1),

perpendicular to the direction of the incident beam, where the intense transmitted light acts as a reference beam interfering with the weak scattered beams. Then, in the sensor plane $`[x,y]`$, the intensity $`I(x,y)`$ is the sum of the strong transmitted beam intensity $`I_0`$ and of the small modulations $`\delta I(x,y)`$, due to the interference of the transmitted beam with the scattered beams (heterodyne term); terms arising from the interference between scattered beams can be neglected (homodyne terms). The intensity modulation $`\delta I(x,y)`$, in the plane $`[x,y]`$, can be decomposed in its Fourier components, with amplitude $`\delta I(q_x,q_y)`$. A modulation with wave vector $`[q_x,q_y]`$ is generated by the interference of the transmitted beam with a scattered three-dimensional plane wave with wave vector $`\stackrel{}{k}_S=[q_x,q_y,k_z]`$ or $`\stackrel{}{k}_S=[q_x,q_y,k_z]`$. Both the waves contribute to the heterodyne signal:

$$\delta I(q_x,q_y)\mathrm{}\left[\delta E(q_x,q_y,k_z)+\delta E(q_x,q_y,k_z)\right]$$
(1)
where $`\delta E(q_x,q_y,k_z)`$ and $`\delta E(q_x,q_y,k_z)`$ are the amplitudes of the two scattered waves, travelling at symmetric angles with respect to the direction of the probe beam. Because the scattering we are considering is elastic, the only possible value of $`k_z`$ can be determined by imposing the condition $`\left|[q_x,q_y,k_z]\right|=k`$, where $`k=\left|\stackrel{}{k}\right|`$. We can thus easily evaluate the modulus of the transferred wave vector $`Q`$, corresponding to the plane wave responsible for the modulation of the intensity on the plane, with wave vector $`q`$:

$$Q\left(q\right)=\sqrt{2}k\sqrt{1\sqrt{1\left(\frac{q}{k}\right)^2}},$$
(2)
which can be approximated by $`Q\left(q\right)=q`$, in the limit of small scattering angles. The scattered intensity $`I_S\left(Q\right)`$ is simply related to the power spectrum $`S_{\delta I}\left(q\right)`$ of the intensity modulations in the detector plane. By taking the mean square modulus of both sides of Eq. (1) we obtain:

$$S_{\delta I}\left(q\right)I_S\left[Q\left(q\right)\right]+\mathrm{}\delta E(q_x,q_y,k_z)\mathrm{}\delta E(q_x,q_y,k_z).$$
(3)
Neglecting the correlation term of the two fields, we have:

$$S_{\delta I}\left(q\right)I_S\left[Q\left(q\right)\right].$$
(4)
In practice the measurement of the intensity modulations is implemented by using an array detector, which maps the intensity as a function of position $`\delta I(x,y)`$. The evaluation of $`S_{\delta I}\left(q\right)`$ can then be easily performed by a suitable processing.

The distance $`z`$ between the sample and the detector plane must meet two conditions, that we will discuss below.

Let us consider a sample whose diffraction halo is contained within an angle $`\mathrm{\Theta }^{}`$. The detector is then hit by light coming from a circular region of the sample with diameter $`D^{}z\mathrm{\Theta }^{}`$. Equation (4) holds for the ideal case of an infinite incoming wave with infinitely wide sample. In order for Eq. (4) to be valid for a finite size geometry, we must have that $`D^{}`$ is much smaller than the main beam diameter $`D`$ that we assume of uniform intensity. The condition then is $`z<D/\mathrm{\Theta }^{}`$.

We now discuss the second condition on $`z`$. Eq. (4) holds if $`\delta E(q_x,q_y,k_z)`$ and $`\delta E(q_x,q_y,k_z)`$ are not correlated. A typical situation in which this *does not happen* is the case of the Raman-Nath scattering regime, where the sample can be approximated as a two dimensional phase grating, and the fields scattered at symmetric angles do bear a definite phase relation. Consequently the system shows the more complex behaviour described as the Talbot effect goodman . In particular, in spite of the fact that the grating scatters light at two symmetric angles, at periodic values of the sensor distance $`z`$, the interference with the transmitted beam does not give rise to any intensity modulation. This is the regime in which works the shadowgraph technique cannell1995 .

In order for the two fields not to be correlated, we must place the sensor not too close to the sample. Since the detector area $`A`$ is finite, the wave vectors $`[q_x,q_y]`$ are discrete and correspond to the Fourier modes of $`A`$. Therefore, each mode corresponds to a discrete scattering range of directions we can resolve. The light hitting the area $`A`$ comes from different regions of the sample, one for each scattering direction. In order for the phase relations to vanish, the distance $`z`$ must be so large that the portion of the scattering volume feeding light scattered at $`[q_x,q_y,k_z]`$ to the detector does not overlap with the portion of the scattering volume feeding light at $`[q_x,q_y,k_z]`$. The resulting condition is $`z>L^2/\lambda `$, where $`L`$ is the transverse dimension of the sensor, and $`\lambda `$ is the wave length of the light used.

For ordinary samples, the mean distance $`\delta `$ between the scatterers is such that $`\delta L`$. In this case, it can be easily shown that the condition above guarantees that the scattered field is a gaussian random process.

To evaluate the performances of the technique we have performed measurements on water suspensions of colloidal latex particles; the wave vector range covered roughly two decades of $`q`$ wave vectors.

The optical layout of the instrument is shown in Fig. 1. The collimated and spatially filtered beam coming from a 10 mW He-Ne LASER impinges onto the sample contained in a parallel walls cuvette. The beam diameter corresponds to 21 mm at $`1/e`$. A 20X microscope objective images onto a CCD detector a plane placed 15 mm after the cell. The CCD is an array of $`768\times 576`$ square pixels each having a size of $`8\mu \mathrm{m}`$. The intensity distribution onto the CCD is a 20X magnified replica of the intensity of this pattern. The magnification has been selected so that the wave vector range we want to measure corresponds to lengths between the pixel dimension and the sensor dimension. These magnified speckle patterns $`I(x,y)`$ represent the raw data, from which the scattered intensity distribution $`I_S\left(Q\right)`$ can be derived according to the the following procedure. First, a sequence of about 100 images is grabbed and stored. The images are spaced in time so that the speckle fields in the images are statistically independent. This is achieved by grabbing images at a frequency smaller than the smallest characteristic frequency of the sample, in our case $`DQ_{\mathrm{min}}^2`$, where $`D`$ is the diffusion coefficient of the latex particles and $`Q_{\mathrm{min}}`$ is the smaller wave vector detected by the CCD ($`Q`$20cm<sup>-1</sup> for our setup). The time average $`\stackrel{~}{I}(x,y)`$ of the set of images is then subtracted from each image, and the result is normalized by the spatial average $`I_0`$ of $`\stackrel{~}{I}(x,y)`$:

$$i(x,y)=\frac{I(x,y)\stackrel{~}{I}(x,y)}{I_0}$$
(5)
Basically $`\stackrel{~}{I}(x,y)`$ represents an optical background due to the non-uniform illumination of the sample. This background is subtracted so to obtain the spatially fluctuating part of the signal. The spectrum of the normalized signal is then calculated from the Fast Fourier Transform of the normalized intensity by using Parseval’s relation, $`S(q_x,q_y)=|F[i(x,y)]|^2`$. After the azimuthal average of the power spectrum, the scattered intensity is finally obtained from Eq. (4), where the wave vectors are rescaled according to Eq. (2).

Data obtained for the intensity scattered in the Mie regime by water suspension of latex colloidal particles are presented in Fig. 2.

The two data-set correspond to 5.2$`\mu `$m and 10$`\mu `$m diameter particles. The concentration was such that the fraction of power of the probe beam removed due to scattering was of the order of a few percent, so that the self-beating contribution of the scattered light is negligeable. Figure 2 also shows data obtained from the same samples by using a state-of-the-art small-angle light scattering machine carpineti1990 ; ferri1997  across two decades in wave vector. Data from the heterodyne technique closely mirror those obtained by means of small angle light scattering.

We believe that visible light Heterodyne Near Field Scattering is a promising technique, particularly well suited to replace the more traditional low angle light scattering. Typical applications will include colloids, aggregates, particulate matter, aerosols, phase transitions and complex fluids in general. Finally, we point out that X Ray sources like the FEL should have fairly good coherence properties TESLA . The required magnification to bring the X Ray speckle size to realistic dimensions and larger than the available pixel sizes could be obtained by the use of properly diverging beams (not discussed here) and long distances between the sample and the sensor.

We thank Marco Potenza for useful discussion.