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# The quantum modes of the (1+1)-dimensional oscillators in general relativity

## 1 Introduction

In general relativity, the geometric models play the role of kinetics, helping us to understand the characteristics of the classical or quantum free motion on a given background. One of the simplest geometric models in (1+1) dimensions is that of the quantum relativistic oscillator (RO) defined as a free massive scalar particle on the anti-de Sitter static background . Recently, we have generalized this model to a family of quantum models of RO whose metrics are one-parameter deformations (i.e. conformal transformations) of the anti-de Sitter or de Sitter ones . As it is shown in Refs., the deformed anti-de Sitter metrics give the relativistic correspondents the usual nonrelativistic Pöschl-Teller (PT) problems while the deformed de Sitter metrics generate relativistic Rosen-Morse (RM) problems . A remarkable property of these RO is that all of them have as nonrelativistic limit just the usual nonrelativistic harmonic oscillator (NRHO) .

In these relativistic models the Klein-Gordon equation is analytically solvable in the same manner as the Schrödinger equation of the mentioned well-studied nonrelativistic problems. This allows one to study the RO by using the successful methods of supersymmetry and shape invariance  with minimal changes requested by the specific form the Klein-Gordon equation . In this way one can derive the normalized energy eigenfunctions of the discrete energy spectrum and the form of the shift operators of the energy basis that are involved in the structure of the dynamical algebras .

Here we would like to present a systematic study of our family of RO based on the supersymmetry and shape invariance of the relativistic potentials, pointing out the main specific features of the PT and RM relativistic problems. We believe that this first example of a family of metrics generating analytically solvable quantum problems could be of interest for further investigations concerning the supersymmetry of other solvable relativistic quantum models in (3+1) dimensions  or more .

We start in Sec.2 with a short review of the (1+1) relativistic scalar quantum mechanics constructed as the one-particle restriction of the theory of the scalar free field on curved space-time. We define the state space in the coordinate representation and we introduce the coordinate and momentum operators. In Sec.3 we present the relativistic PT and RM oscillators giving their energy spectra and the energy eigenfunctions up to normalization factors. The relativistic supersymmetry and the shape invariance of the relativistic PT and RM potentials are used in the next section for deriving the definitive form of the normalized energy eigenfunctions of the discrete energy spectra. The Sec.5. is devoted to the properties of the shift operators of the energy bases of our RO. Therein we recover the known shift operators of the PT models  and we derive those of the RM models.

## 2 Relativistic quantum mechanics

It is well-known that the one-particle relativistic quantum mechanics cannot be constructed as an independent consistent theory because of some difficulties related to the probabilistic interpretation of the relativistic wave functions. The good theory of the relativistic quantum systems is in fact the quantum field theory where the second quantization guarantees a coherent probabilistic interpretation. In these conditions, the relativistic quantum mechanics, in the sense of general relativity, can be seen as the one-particle restriction of the quantum field theory on curved backgrounds. Herein the quantum modes of the scalar particle in external gravitational field are given by the particular solutions of the free Klein-Gordon equation. These may form a basis in the space of wave functions organized as a Hilbert space with respect to the scalar product derived from the expression of the conserved electric charge .

### 2.1 The Klein-Gordon equation in special frames

Let us consider a (1+1)-dimensional background with a static local chart (i.e., natural frame) of holonomic coordinates $`(u^0,u^1)(t,u)`$ where the metric tensor defined on the space domain $`D_u`$ is $`g_{\mu \nu }(u)`$, $`\mu ,\nu =0,1`$, and $`g=\mathrm{det}(g_{\mu \nu })`$. The one-particle quantum modes of a scalar field $`\varphi `$ of the mass $`m`$, minimally coupled with the gravitational field, are given by the Klein-Gordon equation

$$\frac{1}{\sqrt{g}}_\mu \left(\sqrt{g}g^{\mu \nu }_\nu \varphi \right)+m^2\varphi =0,$$
(1)
written in natural units with $`\mathrm{}=c=1`$. Since in the static charts the energy, $`E`$, is conserved, the Klein-Gordon equation has a set of fundamental solutions (of positive and negative frequencies),

$$\varphi _E^{(+)}(t,u)=\frac{1}{\sqrt{2E}}e^{iEt}U_E(u),\varphi ^{()}=(\varphi ^{(+)})^{},$$
(2)
which depend on the static energy eigenfunctions $`U_E`$. These may be orthonormal (in usual or generalized sense) with respect to the relativistic scalar product

$$U,U^{}=_{D_u}𝑑u\mu (u)U(u)^{}U^{}(u)$$
(3)
where

$$\mu =\sqrt{g}g^{00}$$
(4)
is the specific relativistic weight function of the scalar field. The Hilbert space of the square integrable functions with respect to this scalar product is denoted by $`^2(D_u,\mu )`$. Oviously, the set of the wave functions $`U_E`$ represents an usual or generalized basis in this space. This will be called the energy basis.

In the case of the static backgrounds, a change of the space coordinates does not change the quantum modes. On the other hand, it is known that in (1+1) dimensions any static background has a special natural frame where the metric is the conformal transformation of the Minkowski flat one. Starting with any natural frame $`(t,u)`$, the space coordinate of the special frame $`(t,x)`$ reads

$$x=\chi (u)=𝑑u\mu (u)+\mathrm{const}.,$$
(5)
where the constant assures the condition $`\chi (0)=0`$. In the special frame we have $`\stackrel{~}{g}_{00}(x)=\stackrel{~}{g}_{11}(x)`$ and $`\stackrel{~}{\mu }(x)=1`$. Therefore, the scalar product (3) becomes just the usual one of the Hilbert space $`^2(D)`$ where $`D`$ is the domain of the coordinate $`x`$ corresponding to $`D_u`$.

If we denote $`\stackrel{~}{g}_{00}=1+v`$, then we can write the line element of the special frame as

$$ds^2=[1+v(x)](dt^2dx^2)$$
(6)
while the Klein-Gordon equation takes the form

$$\left[\frac{d^2}{dx^2}+V_R(x)\right]U_E(x)=(E^2m^2)U_E(x)$$
(7)
where $`V_R=m^2v`$. We say that this is the relativistic potential since in the nonrelativistic limit $`V_R/2m`$ becomes just the usual potential of the corresponding Schrödinger equation.

### 2.2 Observables

The linear operators on $`^2`$ (denoted here using boldface) can be defined either by giving their matrix elements in a countable basis of $`^2`$ or as differential operators in the coordinate representation. The most general differential operator we use in an arbitrary frame $`(t,u)`$ has the form

$$(𝐃U)(u)=i\left[f(u)\frac{d}{du}+h(u)\right]U(u),$$
(8)
depending on two real functions $`f`$ and $`h`$. Its adjoint with respect to the scalar product (3) is

$$𝐃^{}=𝐃+i\left[\frac{1}{\mu }\frac{d(\mu f)}{du}2h\right]\mathrm{𝟏}$$
(9)
where $`\mathrm{𝟏}`$ is the identity operator. Hereby, we see that for $`h=_u(\mu f)/2\mu `$ the operator $`𝐃`$ is self-adjoint .

The consequence is that we can introduce a unique pair of self-adjoint coordinate and momentum operators defining their action in any natural frame $`(t,u)`$. One can easily verify that the following definitions,

$$(𝐗U)(u)=\chi (u)U(u),(𝐏U)(u)=i\frac{1}{\mu (u)}\frac{dU(u)}{du},$$
(10)
are satisfactory since the commutation relation

$$[𝐏,𝐗]=i\mathrm{𝟏}$$
(11)
is just the desired one. Obviously, in the special frame $`(t,x)`$ these operators have the same action as in the case of the Minkowski flat space-time, namely

$$(𝐗U)(x)=xU(x),(𝐏U)(x)=i\frac{dU(x)}{dx}.$$
(12)
Furthermore, one can put the Klein-Gordon equation (7) in operator form,

$$𝐇^2=m^2\mathrm{𝟏}+𝚫[V_R],$$
(13)
where $`𝐇`$ is the Hamiltonian operator defined by $`𝐇U_E=EU_E`$ and

$$𝚫[V]=𝐏^2+V(𝐗).$$
(14)
Thus we have obtained the main operators on $`^2`$. The whole algebra of observables is that freely generated by the operators $`𝐗`$ and $`𝐏`$, like in the Schrödinger picture of the nonrelativistic one-dimensional quantum mechanics.

## 3 Relativistic Oscillators

The new geometric models of RO we discuss here are simple systems of free test particles that move on static backgrounds simulating oscillations. This means that there are local charts of coordinates $`(t,u)`$ where an observer at $`u=0`$ moving along the direction $`_t`$ observes an oscillatory geodesic motion. These charts called proper natural frames have line elements ,

$$ds^2=g_{00}dt^2+g_{11}du^2=\frac{1+(1+\lambda )\omega ^2u^2}{1+\lambda \omega ^2u^2}dt^2\frac{1+(1+\lambda )\omega ^2u^2}{(1+\lambda \omega ^2u^2)^2}du^2,$$
(15)
depending on a real parameter $`\lambda `$. Thus one obtains a family of metrics which are conformal transformations either of the anti-de Sitter metric (as given in Ref.) or of the de Sitter one. The anti-de Sitter metric with $`\lambda =1`$ is also included in this family. A special case is that of $`\lambda =0`$ when we say that the line element

$$ds^2=(1+\omega ^2u^2)(dt^2du^2)$$
(16)
defines the normal RO. In Ref  it is shown that the quantum models with $`\lambda 0`$ have countable energy spectra while for $`\lambda >0`$ the energy spectra are mixed, with a finite discrete sequence and a continuous part. All these models will be presented here in the special frames $`(t,x)`$ associated with the proper frames $`(t,u)`$ defined above. The advantage is that in the special frames our RO appear either as PT or as RM relativistic systems  which can be analytically solved like those known from the nonrelativistic quantum mechanics.

### 3.1 The relativistic Pöschl-Teller models

Let us consider first the models with $`\lambda <0`$ when the metrics are conformal transformations of the anti-de Sitter one. We denote

$$\lambda =ϵ^2,\widehat{\omega }=ϵ\omega ,ϵ0$$
(17)
and calculate the space coordinate of the special frame. According to Eq.(5) we obtain

$$x=\frac{1}{\widehat{\omega }}\mathrm{arcsin}\widehat{\omega }u$$
(18)
while from Eq.(15) we write the line element in this frame,

$$ds^2=\left(1+\frac{1}{ϵ^2}\mathrm{tan}^2\widehat{\omega }x\right)(dt^2dx^2),$$
(19)
where the space domain is $`D=(\pi /2\widehat{\omega },\pi /2\widehat{\omega })`$ because of the event horizon at $`\pm \pi /2\widehat{\omega }`$. The relativistic potential,

$$V_{PT}(k,x)=\frac{m^2}{ϵ^2}\mathrm{tan}^2\widehat{\omega }x=\widehat{\omega }^2k(k1)\mathrm{tan}^2\widehat{\omega }x,$$
(20)
is a PT one depending on the new parameter

$$k=\sqrt{\frac{m^2}{ϵ^2\widehat{\omega }^2}+\frac{1}{4}}+\frac{1}{2}.$$
(21)
In the following we use $`k`$ instead of $`m`$, as the main parameter of the PT models that will be denoted from now by $`(k)`$.

The Klein-Gordon equation (7) of the model $`(k)`$ with the potential (20) can be written as

$$\left[\frac{1}{\widehat{\omega }^2}\frac{d^2}{dx^2}+\frac{k(k1)}{\mathrm{cos}^2\widehat{\omega }x}\right]U(x)=\nu ^2U(x)$$
(22)
where

$$\nu ^2=\frac{E^2}{\widehat{\omega }^2}\left(1\frac{1}{ϵ^2}\right)\frac{m^2}{\widehat{\omega }^2}=\frac{E^2}{\widehat{\omega }^2}+(1ϵ^2)k(k1).$$
(23)
Its solutions

$$U(x)\mathrm{sin}^{2s}\widehat{\omega }x\mathrm{cos}^{2p}\widehat{\omega }xF(s+p\frac{\nu }{2},s+p+\frac{\nu }{2},2s+\frac{1}{2},\mathrm{sin}^2\widehat{\omega }x),$$
(24)
are expressed in terms of Gauss hypergeometric functions  whose parameters $`s`$ and $`p`$ are solutions of the equations $`2s(2s1)=0`$ and $`2p(2p1)=k(k1)`$. The wave functions (24) have good physical meaning only when $`F`$ is a polynomial selected by a suitable quantization condition (since otherwise $`F`$ is strongly divergent for $`x\pm \pi /2\widehat{\omega }`$). Therefore, we introduce the quantum number $`n_s`$ and impose

$$\nu =2(n_s+s+p),n_s=0,1,2,\mathrm{}.$$
(25)
In addition, we choose the boundary conditions of the regular modes  given by $`2s=0,1`$ and $`2p=k`$. Then the energy levels

$$E_{k,n}^{}{}_{}{}^{2}=\widehat{\omega }^2[(k+n)^2+(ϵ^21)k(k1)]$$
(26)
depend only on the main quantum number, $`n=2n_s+2s`$, which takes even values if $`s=0`$ and odd values for $`s=1/2`$. Particularly for the anti-de Sitter model with $`ϵ=1`$ we recover the well-known result $`E_{k,n}=\omega (k+n)`$ .

The next step is to derive the concrete form of the normalized energy eigenfunctions corresponding to these energy levels. According to Eqs.(24) and (38), these are

$$U_{k,n}(x)=N_{k,n}\mathrm{sin}^{2s}\widehat{\omega }x\mathrm{cos}^k\widehat{\omega }xF(n_s,n_s+k+2s,2s+\frac{1}{2},\mathrm{sin}^2\widehat{\omega }x),$$
(27)
where the normalization constants $`N_{k,n}`$ might be calculated with the help of the scalar product of $`^2(D)`$. However, there is another efficient method based on supersymmetry and shape invariance  giving directly the Rodrigues formula of the normalized eigenfunctions. This will be presented in the next section.

We specify that our PT models are well-defined for any $`k[1,\mathrm{})`$ since the limit $`k1`$ (when $`m0`$) has a good physical meaning. Indeed, in this case the massless particle remains confined to the rectangular infinite well of width $`\pi /\widehat{\omega }`$ having the equidistant energy levels

$$E_{1,n}=\widehat{\omega }(n+1),$$
(28)
corresponding to the normalized eigenfunctions

$$U_{1,n}(x)=\sqrt{\frac{2\widehat{\omega }}{\pi }}\mathrm{sin}(n+1)\left(\frac{\pi }{2}\widehat{\omega }x\right),n=0,1,2,\mathrm{}.$$
(29)
Notice that this is a pure relativistic model since its nonrelativistic limit does not make sense.

### 3.2 The relativistic Rosen-Morse models

For $`\lambda >0`$ the metrics of RO are conformal transformations of the de Sitter metric. Now we change the significance of $`ϵ`$ and put

$$\lambda =ϵ^2,\widehat{\omega }=ϵ\omega ,ϵ0.$$
(30)
Furthermore, from Eq.(5) we find

$$x=\frac{1}{\widehat{\omega }}\mathrm{arcsinh}\widehat{\omega }u$$
(31)
and from Eq.(15) we obtain the line element

$$ds^2=\left(1+\frac{1}{ϵ^2}\mathrm{tanh}^2\widehat{\omega }x\right)(dt^2dx^2)$$
(32)
in the special frame where the space domain is $`D=(\mathrm{},\mathrm{})`$. These metrics define relativistic RM models whose potentials,

$$V_{RM}(j,x)=\frac{m^2}{ϵ^2}\mathrm{tanh}^2\widehat{\omega }x=\widehat{\omega }^2j(j+1)\mathrm{tanh}^2\widehat{\omega }x,$$
(33)
depend on the parameter

$$j=\sqrt{\frac{m^2}{ϵ^2\widehat{\omega }^2}+\frac{1}{4}}\frac{1}{2}.$$
(34)
Like in the case of PT models, we consider that $`j`$ is the main parameter of the RM models, denoted by $`(j)`$.

Now the Klein-Gordon equation is

$$\left[\frac{1}{\widehat{\omega }^2}\frac{d^2}{dx^2}+\frac{j(j+1)}{\mathrm{cosh}^2\widehat{\omega }x}\right]U(x)=\widehat{\nu }^2U(x)$$
(35)
where

$$\widehat{\nu }^2=\frac{E^2}{\widehat{\omega }^2}+\left(1+\frac{1}{ϵ^2}\right)\frac{m^2}{\widehat{\omega }^2}=\frac{E^2}{\widehat{\omega }^2}+(1+ϵ^2)j(j+1).$$
(36)
The solutions

$$U(x)\mathrm{sinh}^{2s}\widehat{\omega }x\mathrm{cosh}^{2p}\widehat{\omega }xF(s+p\frac{\widehat{\nu }}{2},s+p+\frac{\widehat{\nu }}{2},2s+\frac{1}{2},\mathrm{sinh}^2\widehat{\omega }x),$$
(37)
depend on the parameters $`s`$ and $`p`$ which satisfy $`2s=0,1`$ and $`2p(2p1)=j(j+1)`$. Like in the nonrelativistic case, the relativistic RM models have mixed energy spectra with a finite discrete sequence and a continuous part .

The discrete levels arise from the quantization condition

$$\widehat{\nu }=2(n_s+s+p),n_s=0,1,2,\mathrm{}$$
(38)
One can show that the corresponding energy eigenfunctions are square integrable only when $`2p=j`$ and the quantum main number $`n=2n_s+2s`$ takes the values $`n=0,1,\mathrm{},n_{max}<j`$. Therefore, these are

$$U_{j,n}(x)=N_{j,n}\mathrm{sinh}^{2s}\widehat{\omega }x\mathrm{cosh}^j\widehat{\omega }xF(n_s,n_sj+2s,2s+\frac{1}{2},\mathrm{sinh}^2\widehat{\omega }x).$$
(39)
Hence it results that the discrete energy spectrum is finite having $`n_{max}+1`$ levels where $`n_{max}`$ is the highest integer smaller than $`j`$. This spectrum is included in the domain $`[m,m\sqrt{1+1/ϵ^2})`$ since the energy levels are

$$E_{j,n}^{}{}_{}{}^{2}=\widehat{\omega }^2[(nj)^2+(ϵ^2+1)j(j+1)],n=0,1,2\mathrm{}n_{max}.$$
(40)
The definitive form of the normalized energy eigenfunctions of the discrete spectrum will be calculated in the next section by using the shape invariance of the RM potentials.

The continuous spectrum cover the domain $`[m\sqrt{1+1/ϵ^2},\mathrm{})`$ where we have $`\widehat{\nu }=i|\widehat{\nu }|`$. The generalized energy eigenfuctions of this spectrum are tempered distributions of the form (37) with $`2s=0,1`$ and $`2p=j`$. We note that for $`m0`$ (when $`j0`$) the discrete spectrum disappears while the continuous one becomes $`[0,\mathrm{})`$. In this model the massless test particle move like in flat space-time and, therefore, it does not have nonrelativistic limit.

### 3.3 The normal RO and the nonrelativistic limit

Our family of RO is continuous in $`\lambda =0`$ . This means that the limits for $`ϵ0`$ of the PT and RM models must coincide. Indeed, according to Eqs.(18) and (31) we find that in this limit $`xu`$ while from Eqs.(21) and (34) it results that for any model with $`m0`$ we have $`k\mathrm{}`$, $`j\mathrm{}`$ but

$$\underset{ϵ0}{lim}ϵ^2k=\underset{ϵ0}{lim}ϵ^2j=\frac{m}{\omega }.$$
(41)
Furthermore, we can verify that the finite discrete spectra of the models with $`\lambda >0`$ become countable while the continuous spectra disappear in a such a manner that the RM models and the PT ones have the same limit which is just the normal RO (with $`\lambda =0`$). The special frame of this model coincides with the proper one where the metric is defined by Eq.(16). Therefore, the relativistic potential is

$$V_0(u)=\underset{ϵ0}{lim}V_{PT}(x)=\underset{ϵ0}{lim}V_{RM}(x)=m^2\omega ^2u^2$$
(42)
and the Klein-Gordon equation

$$\left[\frac{d^2}{du^2}+m^2\omega ^2u^2\right]U_n^{(0)}(u)=(E_{n}^{}{}_{}{}^{2}m^2)U_n^{(0)}(u)$$
(43)
gives the familiar energy eigenfunctions of the NRHO,

$$U_n^{(0)}=\left(\frac{m\omega }{\pi }\right)^{1/4}\frac{1}{\sqrt{n!2^n}}e^{m\omega ^2u^2/2}H_n(\sqrt{m\omega }u),$$
(44)
(where $`H_n`$ are Hermite polynomials), but relativistic energy levels,

$$E_{n}^{(0)}{}_{}{}^{2}=m^2+2m\omega (n+\frac{1}{2}).$$
(45)
In the nonrelativistic limit (defined by $`m/\omega \mathrm{}`$), the normal RO becomes the NRHO with the potential $`V_0/2m`$ and usual energy levels. The nonrelativistic limit of the other models, with $`m0`$ and $`\lambda 0`$, can be easily calculated if we observe that, according to Eqs.(21) and (34), this is equivalent with the limit $`\lambda 0`$ and, in addition, $`m\omega `$. Hereby it results that all the RO with $`m>0`$ have the same nonrelativistic limit like that of the normal RO of the mass $`m`$, namely the usual NRHO. On the other hand, it is interesting that in this way we can show that the parameter $`\lambda `$, or the parameter $`ϵ`$ related to it, does not have a direct nonrelativistic equivalent, since the terms involving $`\lambda `$ vanish in this limit.

## 4 Supersymmetry and Shape invariance

A relativistic supersymmetric quantum mechanics can be constructed in the same way as the nonrelativistic one. The main problem here is to find the operator which should play the role of Hamiltonian. We shall show that this is the operator (14) with a suitable translated potential.

### 4.1 Supersymmetry

Let us start with a (1+1)-dimensional relativistic model with the potential $`V_R`$ giving finite or countable energy spectrum. First we denote the energy levels by $`E_n^{()}`$ and the corresponding energy eigenfunctions by $`U_n^{()}`$. Then Eq.(7) in the special frame can be written as

$$𝚫[V_{}]U_n^{()}=d_n^{()}U_n^{()},n=0,1,2,\mathrm{}$$
(46)
where

$$V_{}=V_R(E_{0}^{()}{}_{}{}^{2}m^2)$$
(47)
and

$$d_n^{()}=E_{n}^{()}{}_{}{}^{2}E_{0}^{()}{}_{}{}^{2}.$$
(48)
Herein we have translated the spectrum of $`𝚫`$ in a such a manner to accomplish the condition $`d_0^{()}=0`$ we need for defining the superpotential

$$W(x)=\frac{1}{U_0^{()}}\frac{dU_0^{()}(x)}{dx}.$$
(49)
Then we have $`V_{}=W^2W^{}`$ (with the notation $`{}_{}{}^{}=_x`$) and the supersymmetric partner (superpartner) potential of $`V_{}`$ reads $`V_+=W^2+W^{}=V_{}+2W^2`$. Furthermore, we introduce the operator

$$𝐀=i𝐏+W(𝐗)$$
(50)
which satisfies

$$[𝐀,𝐀^{}]=2W^{}(𝐗)$$
(51)
and help us to write

$$𝚫[V_{}]=𝐀^{}𝐀,𝚫[V_+]=\mathrm{𝐀𝐀}^{}.$$
(52)
Now, like in the nonrelativistic case , we can convince ourselves that the spectrum of the eigenvalue problem

$$𝚫[V_+]U_n^{(+)}=d_n^{(+)}U_n^{(+)}$$
(53)
coincides with that of Eq.(46), apart of the eigenvalue $`d_0^{()}=0`$. Thus we have $`d_n^{(+)}=d_{n+1}^{()}`$, $`n=0,1,2,..`$, while the normalized eigenfunctions of $`𝚫[V_{}]`$ and $`𝚫[V_+]`$ satisfy

$$𝐀U_n^{()}=\eta \sqrt{d_n^{()}}U_{n1}^{(+)},𝐀^{}U_{n1}^{(+)}=\eta ^{}\sqrt{d_n^{()}}U_n^{()}$$
(54)
where $`\eta `$ is an arbitrary phase factor.

Hence, we can say that the (1+1) relativistic supersymmetric quantum mechanics has the same main features as the nonrelativistic one. It remains us to study the shape invariance of the relativistic potentials of the RO related through supersymmetry.

### 4.2 Shape invariance

Let us consider the PT model (k) and identify $`U_n^{()}U_{k,n}`$ and $`E_n^{()}E_{k,n}`$. Then the differences (48) are

$$d_n^{()}d_{k,n}=E_{k,n}^{}{}_{}{}^{2}E_{k,0}^{}{}_{}{}^{2}=\widehat{\omega }^2n(n+2k),$$
(55)
and from Eqs.(47) and (20) we obtain

$$V_{}(k,x)=V_{PT}(k,x)+m^2E_{k,0}^{}{}_{}{}^{2}=\widehat{\omega }^2[k(k1)\mathrm{tan}^2\widehat{\omega }xk],$$
(56)
On the other hand, the normalized ground-state eigenfunction calculated from Eq.(27),

$$U_{k,0}(x)=\left(\frac{\widehat{\omega }^2}{\pi }\right)^{\frac{1}{4}}\left[\frac{\mathrm{\Gamma }(k+1)}{\mathrm{\Gamma }(k+\frac{1}{2})}\right]^{\frac{1}{2}}\mathrm{cos}^k\widehat{\omega }x,$$
(57)
gives the superpotential $`W(k,x)=\widehat{\omega }k\mathrm{tan}\widehat{\omega }x`$ which allows us to find the superpartner of $`V_{}`$,

$$V_+(k,x)=V_{}(k,x)+2W(k,x)^2=\widehat{\omega }^2[k(k+1)\mathrm{tan}^2\widehat{\omega }x+k].$$
(58)
Moreover, with this superpotential the operator (50) reads

$$𝐀_k=i𝐏+\widehat{\omega }k\mathrm{tan}\widehat{\omega }𝐗=\mathrm{cos}^k\widehat{\omega }𝐗(i𝐏)\mathrm{cos}^k\widehat{\omega }𝐗$$
(59)
while from Eq.(51) we obtain

$$[𝐀_k,𝐀_k^{}]=2k\widehat{\omega }^2\mathrm{𝟏}+\frac{1}{2k}(𝐀_k+𝐀_k^{})^2.$$
(60)
Now we observe that the potentials $`V_{}(k)`$ and $`V_+(k)`$ are shape invariant since

$$V_+(k,x)=V_{}(k+1,x)+\widehat{\omega }^2(2k+1).$$
(61)
Consequently, we can identify $`U_n^{(+)}U_{k+1,n}`$ which means that the normalized energy eigenfunctions satisfy

$$𝐀_kU_{k,n}=\sqrt{d_{k,n}}U_{k+1,n1},𝐀_k^{}U_{k+1,n1}=\sqrt{d_{k,n}}U_{k,n}.$$
(62)
as it results from Eqs.(52) with $`\eta =1`$. Thus we have related the energy eigenfunctions of the model $`(k)`$ with those of its superpartner model, $`(k+1)`$. In general, we can write any normalized energy eigenfunction of the model $`(k)`$ as

$$U_{k,n}=\frac{1}{\widehat{\omega }^n\sqrt{n!}}\left[\frac{\mathrm{\Gamma }(n+2k)}{\mathrm{\Gamma }(2n+2k)}\right]^{\frac{1}{2}}𝐀_k^{}𝐀_{k+1}^{}\mathrm{}𝐀_{k+n1}^{}U_{k+n,0}.$$
(63)
where $`U_{k+n,0}`$ is the normalized ground-state eigenfunction of the model $`(k+n)`$ given by Eq.(57).

For the relativistic RM models we use the same method starting with the model $`(j)`$ and denoting $`U_n^{()}U_{j,n}`$ and $`E_n^{()}E_{j,n}`$. Then the differences (48) are

$$d_n^{()}d_{j,n}=E_{j,n}^{}{}_{}{}^{2}E_{j,0}^{}{}_{}{}^{2}=\widehat{\omega }^2n(2jn),$$
(64)
and, according to (33), we have

$$V_{}(j,x)=V_{RM}(j,x)+m^2E_{j,0}^2=\widehat{\omega }^2[j(j+1)\mathrm{tanh}^2\widehat{\omega }xj].$$
(65)
From Eq.(39) we find the normalized ground-state eigenfunction

$$U_{j,0}(x)=\left(\frac{\widehat{\omega }^2}{\pi }\right)^{\frac{1}{4}}\left[\frac{\mathrm{\Gamma }(j+\frac{1}{2})}{\mathrm{\Gamma }(j)}\right]^{\frac{1}{2}}\mathrm{cosh}^j\widehat{\omega }x,$$
(66)
giving the superpotential $`W(j,x)=\widehat{\omega }j\mathrm{tanh}\widehat{\omega }x`$. Hereby we obtain

$$V_+(j,x)=V_{}(j,x)+2W(j,x)^2=\widehat{\omega }^2[j(j1)\mathrm{tanh}^2\widehat{\omega }x+j].$$
(67)
Now the operator (50) reads

$$𝐀_j=i𝐏+\widehat{\omega }j\mathrm{tanh}\widehat{\omega }𝐗=\mathrm{cosh}^j\widehat{\omega }𝐗(i𝐏)\mathrm{cosh}^j\widehat{\omega }𝐗$$
(68)
while Eq.(51) gives

$$[𝐀_j,𝐀_j^{}]=2j\widehat{\omega }^2\mathrm{𝟏}\frac{1}{2j}(𝐀_j+𝐀_j^{})^2.$$
(69)
The potentials $`V_{}(j)`$ and $`V_+(j)`$ are shape invariant since

$$V_+(j,x)=V_{}(j1,x)+\widehat{\omega }^2(2j1).$$
(70)
Consequently, as in the previous case, we find that the normalized energy eigenfunctions satisfy

$$𝐀_jU_{j,n}=\sqrt{d_{j,n}}U_{j1,n1},𝐀_j^{}U_{j1,n1}=\sqrt{d_{j,n}}U_{j,n}$$
(71)
if we take $`\eta =1`$ in Eqs.(52). Thus we have obtained the relation between the sets of energy eigenfunctions of the superpartner models $`(j)`$ and $`(j1)`$. Moreover, we can also express the normalized eigenfunctions as

$$U_{j,n}=\frac{1}{\widehat{\omega }^n\sqrt{n!}}\left[\frac{\mathrm{\Gamma }(2j2n+1)}{\mathrm{\Gamma }(2jn+1)}\right]^{\frac{1}{2}}𝐀_j^{}𝐀_{j1}^{}\mathrm{}𝐀_{jn+1}^{}U_{jn,0}.$$
(72)
where now $`U_{jn,0}`$ is the normalized ground-state eigenfunction of the model $`(jn)`$ given by Eq.(66).

### 4.3 The normalized energy eigenfunctions

The normalization of the energy eigenfunctions of the PT models may be easily done in usual way but for the RM models there are some technical difficulties that can be avoided by using the previous results. Indeed, we observe that the Eqs.(63) and (72) are nothing else than the operator form of the Rodrigues formulas of the normalized eigenfunctions (in our phase convention with $`\eta =1`$). Therefore, it remains only to rewrite their expressions in usual form.

For the PT models we replace the operator (59) in Eq.(63) which takes the form

$`U_{k,n}(x)={\displaystyle \frac{(1)^n}{\widehat{\omega }^n\sqrt{n!}}}\left[{\displaystyle \frac{\mathrm{\Gamma }(n+2k)}{\mathrm{\Gamma }(2n+2k)}}\right]^{\frac{1}{2}}\mathrm{cos}^k\widehat{\omega }x{\displaystyle \frac{d}{dx}}{\displaystyle \frac{1}{\mathrm{cos}\widehat{\omega }x}}{\displaystyle \frac{d}{dx}}\mathrm{}`$
$`\mathrm{}{\displaystyle \frac{1}{\mathrm{cos}\widehat{\omega }x}}{\displaystyle \frac{d}{dx}}\mathrm{cos}^{k+n1}\widehat{\omega }xU_{k+n,0}(x).`$ (73)
Then, according to Eqs.(18) and (57), we obtain the final Rodrigues formula of the normalized energy eigenfunctions of the PT models in proper frames,

$`U_{k,n}(u)=\left({\displaystyle \frac{\widehat{\omega }^2}{\pi }}\right)^{\frac{1}{4}}{\displaystyle \frac{(1)^n}{\widehat{\omega }^n\sqrt{n!}}}\left[{\displaystyle \frac{\mathrm{\Gamma }(2k+n)\mathrm{\Gamma }(k+n+1)}{\mathrm{\Gamma }(2k+2n)\mathrm{\Gamma }(k+n+\frac{1}{2})}}\right]^{\frac{1}{2}}`$
$`\times (1\widehat{\omega }^2u^2)^{\frac{k1}{2}}{\displaystyle \frac{d^n}{du^n}}(1\widehat{\omega }^2u^2)^{k+n\frac{1}{2}}.`$ (74)
In the same way we can derive the Rodrigues formula for the normalized energy eigenfunctions of the RM models. By using the Eqs.(68) and (72) we find the normalized energy egenfunctions of the discrete spectrum in the proper frame,

$`U_{j,n}(u)=\left({\displaystyle \frac{\widehat{\omega }^2}{\pi }}\right)^{\frac{1}{4}}{\displaystyle \frac{(1)^n}{\widehat{\omega }^n\sqrt{n!}}}\left[{\displaystyle \frac{\mathrm{\Gamma }(2j2n+1)\mathrm{\Gamma }(jn+\frac{1}{2})}{\mathrm{\Gamma }(2jn+1)\mathrm{\Gamma }(jn)}}\right]^{\frac{1}{2}}`$
$`\times (1+\widehat{\omega }^2u^2)^{\frac{j+1}{2}}{\displaystyle \frac{d^n}{du^n}}(1+\widehat{\omega }^2u^2)^{j+n\frac{1}{2}}.`$ (75)
Of course, as it was expected, this formula gives square integrable functions only for $`nn_{max}`$. On the other hand, here the problem of ”normalization” of the generalized energy eigenfuntions of the continuous spectrum remains open since there are not yet efficient procedures for doing this.

Hence we have obtained the definitive formulas of the normalized energy eigenfunctions of our RO corresponding to the discrete energy levels. These can be written now in terms of Jacobi or Gegenbauer polynomials  and even as associated Legendre functions  but only when $`k`$ and $`j`$ are integer numbers. In the particular case of the PT model with $`k=1`$ the trigonometric form (29) can be derived from Eq.(4.3) by using the properties of the Tchebyshev polynomials.

In Sec.3.3 we have seen that the normal RO has the same energy eigenfunctions as the NRHO. Now, by taking into account that for large arguments, $`z`$, we have $`\mathrm{\Gamma }(z+a)/\mathrm{\Gamma }(z+b)z^{(ab)}`$ and by using Eqs.(41) we verify directly that

$$\underset{ϵ0}{lim}U_{k,n}(u)=\underset{ϵ0}{lim}U_{j,n}(u)=U_n^{(0)}(u).$$
(76)
Because of these properties we can say that the eigenfunctions (4.3) and (4.3) represent relativistic generalizations of the NRHO eigenfunctions, different from that of the algebraic method .

## 5 Shift operators

In our models only one main quantum number is involved and, therefore, in each model we must have a pair of shift operators, i.e. the rising and the lowering operators of the energy basis. In general, the shift operators are different from those of the supersymmetry apart the shift operators of the normal RO that are up to factors just those of the supersymmetry since this model is its own superpartner.

Let us start with this simplest case since here the energy eigenfunctions are similar to those of the NRHO. Consequently, we can take over the well-known results from the nonrelativistic theory defining the differential operators

$`(𝐚U)(u)`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{2m\omega }}}\left({\displaystyle \frac{d}{du}}+m\omega u\right)U(u),`$ (77)
$`(𝐚^{}U)(u)`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{2m\omega }}}\left({\displaystyle \frac{d}{du}}+m\omega u\right)U(u).`$ (78)
of the Heisenberg-Weyl algebra. Obviously, they are the desired shift operators which obey $`[𝐚,𝐚^{}]=\mathrm{𝟏}`$ giving us the operator of number of quanta $`𝐍=𝐚^{}𝐚`$ and

$$𝐗=\frac{1}{\sqrt{2m\omega }}(𝐚^{}+𝐚),𝐏=i\sqrt{\frac{m\omega }{2}}(𝐚^{}𝐚).$$
(79)
Moreover, it is natural to find that

$$\underset{ϵ0}{lim}𝐀_k=\underset{ϵ0}{lim}𝐀_j=\sqrt{2m\omega }𝐚.$$
(80)
For the models with $`\lambda 0`$ the shift operators differ from those of supersymmetry. They can be calculated directly by using the action of the supesymmetry operators and the form of the normalized energy eigenfunctions derived above. In the case of $`\lambda =ϵ^2`$, after a few manipulation, we find that the shift operators of the PT model $`(k)`$ can be defined in the proper frame as

$`(𝐀_{k,(+)}U_{k,n})(u)`$ $`=`$ $`{\displaystyle \frac{1}{\widehat{\omega }\sqrt{2k}}}\left[(1\widehat{\omega }^2u^2){\displaystyle \frac{d}{du}}+\widehat{\omega }^2u(k+n)\right]U_{k,n}(u),`$ (81)
$`(𝐀_{k,()}U_{k,n})(u)`$ $`=`$ $`{\displaystyle \frac{1}{\widehat{\omega }\sqrt{2k}}}\left[(1\widehat{\omega }^2u^2){\displaystyle \frac{d}{du}}+\widehat{\omega }^2u(k+n)\right]U_{k,n}(u).`$ (82)
Their shifting action is

$$𝐀_{k,(+)}U_{k,n}=C_{k,n}^{(+)}U_{k,n+1},𝐀_{k,()}U_{k,n}=C_{k,n}^{()}U_{k,n1},$$
(83)
where

$`C_{k,n}^{(+)}`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{2k}}}\left[{\displaystyle \frac{(2k+n)(k+n)}{k+n+1}}\right]^{\frac{1}{2}}\sqrt{n+1},`$ (84)
$`C_{k,n}^{()}`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{2k}}}\left[{\displaystyle \frac{(2k+n1)(k+n)}{k+n1}}\right]^{\frac{1}{2}}\sqrt{n}.`$ (85)
If we rewrite the action of the operators (81) and (82) in the special frame $`(t,x)`$ then we recover the result of Ref.. Furthermore, we can verify the commutation relation

$$[𝐀_{k,()},𝐀_{k,(+)}]U_{k,n}=\left(1+\frac{n}{k}\right)U_{k,n}$$
(86)
and the identity

$$2k𝐀_{k,(+)}𝐀_{k,()}U_{k,n}=n(2k+n1)U_{k,n}$$
(87)
which is just the Klein-Gordon equation in operator form . In the limit $`ϵ0`$ we have

$$\underset{ϵ0}{lim}𝐀_{k,(+)}=𝐚^{},\underset{ϵ0}{lim}𝐀_{k,()}=𝐚.$$
(88)
With the same procedure we find the shift operators of the RM model $`(j)`$ in the proper frame,

$`(𝐀_{j,(+)}U_{j,n})(u)`$ $`=`$ $`{\displaystyle \frac{1}{\widehat{\omega }\sqrt{2j}}}\left[(1+\widehat{\omega }^2u^2){\displaystyle \frac{d}{du}}+\widehat{\omega }^2u(jn)\right]U_{j,n}(u),`$ (89)
$`(𝐀_{j,()}U_{j,n})(u)`$ $`=`$ $`{\displaystyle \frac{1}{\widehat{\omega }\sqrt{2j}}}\left[(1+\widehat{\omega }^2u^2){\displaystyle \frac{d}{du}}+\widehat{\omega }^2u(jn)\right]U_{j,n}(u),`$ (90)
which have the action

$$𝐀_{j,(+)}U_{j,n}=C_{j,n}^{(+)}U_{j,n+1},𝐀_{j,()}U_{j,n}=C_{j,n}^{()}U_{j,n1},$$
(91)
where

$`C_{j,n}^{(+)}`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{2j}}}\left[{\displaystyle \frac{(2jn)(jn)}{jn1}}\right]^{\frac{1}{2}}\sqrt{n+1},`$ (92)
$`C_{j,n}^{()}`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{2j}}}\left[{\displaystyle \frac{(2jn+1)(jn)}{jn+1}}\right]^{\frac{1}{2}}\sqrt{n}.`$ (93)
They obey the commutation rule

$$[𝐀_{j,()},𝐀_{j,(+)}]U_{j,n}=\left(1\frac{n}{j}\right)U_{j,n}$$
(94)
and give us the operator form of the Klein-Gordon equation for discrete levels,

$$2j𝐀_{j,(+)}𝐀_{j,()}U_{j,n}=n(2jn+1)U_{j,n}.$$
(95)
Finally we find that

$$\underset{ϵ0}{lim}𝐀_{j,(+)}=𝐚^{},\underset{ϵ0}{lim}𝐀_{j,()}=𝐚.$$
(96)
We must specify that the shift operators of the models with $`\lambda 0`$ have two important properties, namely: they are not pure differential operators on $`^2(D_u,\mu )`$ and, moreover, the raising and lowering operators are not adjoint with each other, i.e. $`𝐀_{k,(\pm )}(𝐀_{k,()})^{}`$ and similarly for the RM models.

## 6 Comments

In this article we have studied the quantum modes of a family of (1+1) RO by using the methods of a supersymmetric relativistic quantum mechanics similar with the well-known nonrelativistic one. This was possible since the form of the Klein-Gordon equation in the special frames is very close to that of the Schrödinger equation, allowing us to introduce the relativistic potentials involved in supersymmetry and to exploit their shape invariance.

However, our relativistic theory has some new interesting features due to the fact that the mass is not only involved in the formula of the energy levels but also plays here the role of a coupling constant. For this reason there are some kind of regularities leading to a very simple parametrization in a such a manner that for any pair of superpartner models we have either $`\mathrm{\Delta }k=\pm 1`$ or $`\mathrm{\Delta }j=1`$. Thus $`k`$ and $`j`$ simulate the behavior of quantum numbers even though they can not be considered as eigenvalues of self-adjoint operators . On the other hand, the models with superpartner potentials can be seen as having particles of different masses moving on the same background. The consequence is that the masses of the sets of superpartner PT or RM models appear as being quantized according to the formulas $`m_k^2=ϵ^2\widehat{\omega }^2k(k1)`$ and $`m_j^2=ϵ^2\widehat{\omega }^2j(j+1)`$ respectively. These remarkable properties helped us to easily write down the Rodrigues formulas of the normalized energy eigenfunctions of the discrete spectra and to find the corresponding shift operators.

Concluding we can say that our family of models brings together the main solvable problems with parity-symmetric potentials of the one-dimensional quantum mechanics, interpreted as relativistic oscillators in the sense that all these models (apart those with $`k=1`$ and $`j=0`$) lead to the NRHO in the nonrelativistic limit.


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# Quantum Fluctuations of a Single Trapped Atom: Transient Rabi Oscillations and Magnetic Bistability

## 1 Introduction

Radiation matter interaction has been studied for a long time with atomic samples. It is known that density matrix theory is well suited to exhaustively describe the properties of fluorescence from macroscopic atomic ensembles, and that in this limit semiclassical theory gives excellent approximations, since phenomena related to the quantum nature of the light field are often hidden.

On the other hand, it has also been realized since more than two decades now that isolation of a single atom provides an opportunity to directly observe pure quantum properties of the interacting radiation-matter system. A celebrated example is the observation of photon antibunching, where initial experiments  were carried out with extremely diluted atomic beams, and more precise investigations became possible when ion traps were employed to achieve long-term confinement of a single atomic particle .

For neutral atoms the confinement strength is reduced since trapping has to rely on forces derived from electric or magnetic dipole interaction. Therefore neutral atoms have only more recently become available for measurements at the microscopic level through the application of laser cooling techniques well established for macroscopic samples with many atoms. With laser light single neutral atoms can be trapped and observed for long times  in analogy with ion traps.

One of the most powerful methods to observe quantum fluctuations in atom-radiation interaction is to measure photon correlations of the light emitted by a single atom. The quantum theoretical description of photodetection was put forward by Glauber  in the early 60s, and very successfully applied to all appropriate experiments since. In the photon language the normalized intensity-intensity correlation function is the conditional probability to detect a second photon if a first one was detected a time $`\tau `$ before. This second order correlation function is defined by

$$g^{(2)}(\tau )=\frac{:\widehat{n}(t+\tau )\widehat{n}(t):}{\widehat{n}(t)\widehat{n}(t)},$$
(1)
where $`\widehat{n}(t)=\widehat{a}^{}(t)\widehat{a}(t)`$ is the photon number operator constructed from field operators $`\widehat{a}^{}`$, $`\widehat{a}`$, and where $`:\widehat{n}(t+\tau )\widehat{n}(t):`$ denotes normal ordering of field operators. At sufficiently long delays $`\tau `$ all possible correlations have decayed, and hence $`:\widehat{n}(t+\tau )\widehat{n}(t):\widehat{n}(t)\widehat{n}(t)`$. It is thus often informative to discuss the deviation of $`g^{(2)}(\tau )`$ from unity, or the quantity $`g^{(2)}(\tau )1`$ as a measure of the fluctuation strength of the system, called *contrast* in the following.

For auto correlations (1) all classical fields must obey $`g^{(2)}(0)1`$, while photon antibunching shows $`g^{(2)}(0)=0`$, making it a prime example of quantum field fluctuations. In an intuitive interpretation it is said  that the first detected photon projects an atom in its ground state. From this initial state the atom then relaxes back to its equilibrium state on the time scale of its radiative decay. In this sense the observation of this fluctuation is ’measurement induced’.

In our work we are additionally interested in the case where different atomic transitions can be distinguished by their polarization properties. We therefore analyze cross correlations of orthogonal polarization states $`\beta `$ and $`\alpha `$ of the resonance fluorescence from a single atom,

$$g_{\alpha \beta }^{(2)}(\tau )=\frac{:\widehat{n}_\alpha (t+\tau )\widehat{n}_\beta (t):}{\widehat{n}_\alpha (t)\widehat{n}_\beta (t)}.$$
(2)
A single trapped Cesium atom shows very strong polarization correlations in its resonance fluorescence. While this effect is very pronounced for correlations between orthogonal circular polarizations of the detected photons, it vanishes for linearly polarized photons even in a light field with linear polarization at every place. It is the purpose of this work to show that the strong contrast in $`g_{\alpha \beta }^{(2)}(\tau )`$ that we observe for orthogonally circular polarization states in the fluorescence of a single trapped atom can be interpreted as a direct consequence of the atomic orientation or magnetization undergoing spontaneous or quantum fluctuations.

## 2 Photon antibunching and transient Rabi oscillations

All classical fields have auto correlations $`g^{(2)}(0)g^{(2)}(\tau )`$, and a value $`g^{(2)}(0)1<0`$ is classically forbidden (for classical fields one should replace all operators $`\widehat{n}(t)`$ in (1) by their classical counterparts, intensities $`I(t)`$). This enhanced probability to detect two photons simultaneously is called ’photon bunching’ and was observed as early as in 1956  from a usual thermal light source.

For a single-atom fluorescence, however, $`g^{(2)}(\tau )`$ vanishes identically for $`\tau =0`$ which is a reflection of the fact that one can find at most one photon in the field mode of interest and can never detect two photons simultaneously. This phenomenon is called ’photon antibunching’ and is regarded as an important manifestation of the quantum nature of light.

Since the emitted light field reflects the evolution of the atomic dipole moment the correlation function $`g^{(2)}(\tau )`$ visualizes the internal dynamics of the observed atom for $`\tau >0`$. The state of an excited atom evolves continuously in the absence of a measurement, but theory predicts a sudden projection to the ground state when a photon is detected.

This measurement ’triggers’ the atom to the initial conditions $`\rho _{gg}(0)=1`$ and $`\rho _{ee}(0)=0`$, where $`\rho _{gg}(t)`$ and $`\rho _{ee}(t)`$ represent the population of the ground and excited atomic state, respectively. At that instant the coherent evolution starts again from the values $`\rho _{gg}(0)=1`$ and $`\rho _{ee}(0)=0`$ and will be interrupted by the next spontaneous emission. The normalized probability for detecting a second spontaneously emitted photon is now proportional to the population of the excited atomic state $`\rho _{ee}`$ according to

$$g^{(2)}(\tau )=\rho _{ee}(\tau )/\rho _{ee}(\mathrm{}).$$
(3)
Since the emission times are random, after averaging over many evolution trajectories the measured $`g^{(2)}(\tau )`$ shows directly relaxation of the system back to the equilibrium state after its wave function has collapsed due to the first photon detection.

In fig. 1 we show $`g^{(2)}(\tau )`$ of resonance fluorescence from a single atom stored in a magneto-optical trap (MOT)  with clearly observable photon antibunching and transient oscillations. As we already reported previously , the observed transient oscillations in the population of the excited state in Fig. 1 corresponding to coherent excitation and deexcitation cycles (Rabi oscillations) can be surprisingly well described by a simple model (solid line in Fig. 1) of a two-level atom (similar to $`F=0F=1`$ transition) in spite of the complicated multilevel structure of the Cesium atom and light interference pattern (see below). This observation suggests that due to optical pumping a trapped atom spends most of its time in the magnetic substate that interacts most strongly with the local field and is forced to behave, to a good approximation, like a two-level system. For $`\tau `$ larger than the life time of the excited state the correlations die out due to the fluctuations of the vacuum field.

## 3 Orientation dynamics of the atom revealed by polarization correlations

An atom trapped in a MOT and moving through the light interference pattern experiences various intensities and polarizations at different places. The polarization of the resonance fluorescence is determined by the atomic interaction with the local light field and changes on the time scale of atomic transport over an optical wavelength $`\lambda `$. Thus, in addition to correlations of the total intensity one expects also polarization effects, that is correlations $`g_{\alpha \beta }^{(2)}(\tau )`$ measured between any polarization components $`\alpha `$ and $`\beta `$ which should strongly depend on the atomic motion and the light-field topography.

The light field of the MOT is formed by three mutually orthogonal pairs of counterpropagating laser beams with $`\sigma ^+`$ and $`\sigma ^{}`$ polarization. A pair of two circularly polarized laser beams with the same handedness produces a local polarization that is linear everywhere with a direction of polarization that rotates a full turn every half wavelength. With two additional ’polarization screws’ for other directions along with the relative phases $`\varphi `$ and $`\psi `$ between these standing waves one obtains for the total electric field in a 3D MOTϕψ

$$\stackrel{}{E}=(\mathrm{sin}kz+\mathrm{sin}kye^{i\psi })\widehat{x}+(\mathrm{cos}kz+\mathrm{cos}kxe^{i\varphi })\widehat{y}+(\mathrm{sin}kxe^{i\varphi }+\mathrm{cos}kye^{i\psi })\widehat{z}.$$
(4)
We have already reported on strong correlations between circularly polarized photons and vanishing correlations between linear polarization components observed in the resonance fluorescence of a single atom trapped in a standard MOT light field configuration . This result seems to be intuitive only for specific choices of time phases: for example, $`\varphi =90^{},\psi =0`$ yields an ’antiferromagnetic’ light-field structure with alternating right- and left-hand circular polarizations at points of deepest light shift potential, see . However, in a standard MOT the phases $`\varphi `$ and $`\psi `$ change randomly due to acoustic jitter and thermal drifts. Thus the trapping light field has no well defined polarization state and the correlations are averaged over all possible values of $`\varphi `$ and $`\psi `$.

Since the MOT light field topography (4) strongly depends on the relative time-phases of the three contributing standing waves, we have chosen a setup where $`\varphi `$ and $`\psi `$ are intrinsically stable . The concept uses a single standing wave which is multiply folded and brought into triple intersection with itself. The phases $`\varphi `$ and $`\psi `$ can be adjusted by means of Faraday rotators. Details of this approach have been published elsewhere .

If one models an atom by a ”classical emitter” ($`F=0F=1`$ transition or steady-state density matrix of a multi-level atom) then its induced dipole moment will be proportional to the local light field. This idea is often used for interpretation of polarization correlations in the fluorescence of a large number of laser-cooled atoms . As we will show this description fails completely in the case of a single atom.

The most interesting case occurs for $`\varphi =\psi =0`$. In this situation the three standing waves oscillate synchronously and thus the interference light field has a linear polarization at every point and lacks handednees completely. In this case the model of a classical emitter  predicts strong correlations between orthogonal linear polarization components and relatively weak correlations between circular components in clear contradiction with experimental results (see below).

## 4 Experimental Setup

For polarization-sensitive correlation measurements we have trapped individual neutral atoms in a standard six-beam MOT  with the only exception that the phases and hence the light field topography is fully controlled . At a quadrupole field gradient of 12.5 G/cm the storage volume extends over approximately 100 $`\mu `$m. In order to trap small, countable numbers of atoms the loading rate from the background atomic vapour into the trap is kept very low. This is achieved on the one hand by lowering the Cesium partial pressure to $`10^{15}`$ mbar (at a base pressure of $`510^{10}`$ mbar) and on the other hand by using trapping laser beams of diameter 4 mm only. The average number $`N`$ of trapped atoms (typically between 1 and 5 in this experiment) can be easily adjusted by variation of the Cesium pressure. Although $`N`$ also depends on the trapping laser intensity $`I`$ and detuning $`\delta `$ of the trapping laser from atomic resonance, we are able to observe trapping of individual atoms over a wide range of parameters: $`0.3I_0<I<3.6I_0`$ per laser beam and $`5.2\mathrm{\Gamma }<\delta <1.1\mathrm{\Gamma }`$. The natural linewidth and the saturation intensity of the cooling transition are $`\mathrm{\Gamma }=2\pi \times 5.2`$ MHz and $`I_0=1.1`$ mW/cm2, respectively.

The atomic resonance fluorescence is due to excitation by the trapping laser field only. Fluorescent light is collected from a $`5\%`$ solid angle by a lens and then splitted into orthogonal polarization states by means of polarizing optics (see Fig. 2) which also directs the corresponding light onto two avalanche photo diodes (APD). The APDs are operated in single photon counting mode and achieve a photon detection efficiency of 47 % at a dark count rate of 10 s-1. The average photon count rate for an individual atom lies in the range 3-10 kHz in our experiments, depending on laser intensity and detuning. Observation direction is in the xy-plane at 45 to the laser beams (the $`z`$-axis is the symmetry axis of the MOT quadrupole magnetic field).

Usually, a measurement of the cross correlation function along with the total intensity-intensity correlation provides complete information: the corresponding auto correlation can be inferred from the sum rules for orthogonal polarization components . For example for circular components one has $`g_{++}^{(2)}(\tau )+g_+^{(2)}(\tau )=2g^{(2)}(\tau )`$. A cross correlation measurement ($`+`$) can be carried out 4 times faster than the corresponding auto correlation measurement ($`++`$) where only one half of the total fluorescence is detected.

A computer registers the arrival times of all photons from the two APD channels with 100 ns time resolution and with 700 ns dead time in each channel. The entire experimental information accessible in the set-up is stored and thus can be processed afterwards by correlation analysis through numerical multi-stop procedures, which completely eliminate systematic errors such as photon pile-up introduced by single-stop methods traditionally used in Hanbury Brown & Twiss type experiments .

Atoms are randomly loaded from background vapour and randomly lost due to collisions with background gas. But since individual atom arrival and departure events are easily located within 1 ms, it is straightforward to determine the instantaneous number of atoms from the average count rate. Note that the number of trapped atoms fluctuates on the second time scale . This enables us to separate all data from a single experimental run into different classes with the number of trapped atoms as a parameter - the data for different atom numbers are therefore obtained under identical experimental conditions. It is also easily possible to distinguish correlations of the fluorescence of trapped individual atoms from uncorrelated background of detection events due to stray light or fluorescence from thermal, untrapped atoms. As a consequence all measured correlation functions can always be unequivocal normalized.

## 5 Experimental Results

Measured second order correlation functions for orthogonal polarization components in the fluorescence of a single atom in the MOT00 are shown in fig. 3. Within our experimental uncertainties correlations are completely absent for linear polarization components of the fluorescence, in baffling contrast with the result for circularly polarized components.

For a single atom the circular correlation contrast reaches s values up to 62%. This very strong correlation typically relaxes within a few $`\mu `$s. Since photon antibunching and Rabi oscillations at ns time scales are not resolved in these measurements, we have assumed for a simple analysis the relaxation process of the polarization correlations to be exponential and extracted a single relaxation time constant $`\tau _r`$. The intensity-intensity auto correlation $`g^{(2)}(\tau )`$ also shows a contrast of about 30% due to intensity modulations of the MOT light field, but the relaxation time constant of about 0.6 $`\mu `$s in fig. 4 is significantly shorter than for the circular cross correlations .

Furthermore, we have experimentally verified that $`\tau _r`$ does not depend on the number of trapped atoms and that the contrast of the correlation function is proportional to the inverse number of atoms, $`N^1`$ (see fig. 5). Thus, as one would expect, we deal with a pure single-atom effect.

## 6 Discussion

In order to interpret the polarization properties of the resonance fluorescence of atoms driven by a light field with linear polarization we begin by considering an atom at rest. As this light field does not favor any of the two circular polarization states, one can assume that prior to the detection of the first photon the distribution of atomic magnetic sublevels is symmetric, $`m=0`$. If we suppose for simplicity that the local light field consists of equal parts of both orthogonal circular polarizations only, it is clear that the $`m=0`$ state is unstable . At the level of an individual particle this equilibrium state can be distorted by the observation of a single circularly polarized photon, which projects the atom into its ground state, breaks the symmetry of the Zeeman substate population (fig. 6), and creates an imbalance in the interaction strengths with both circular polarization components. The next absorption will be preferentially further enhance the asymmetry. The imbalance in the interaction strengths rapidly grows with $`m`$ leading to fast pumping into one of the outmost Zeeman states $`m=\pm F`$. The ratio of the interaction strengths in these stretched states reaches the value $`(2F+1)(F+1)`$ making them very stable for large $`F`$ even in the presence of the polarization component in the light field driving $`\mathrm{\Delta }m=0`$ transitions. The atom in this oriented state prefers to radiate into the same polarization state as the first detected photon, resulting in anticoincidences in the cross correlation for orthogonal circular polarizations.

Note that this effect is a specific feature of $`FF+1`$ transitions and does not occur for $`FF`$ or $`FF1`$ transitions. It can be regarded as bistability, since an emission of a circularly polarized photon makes the atom more likely to be pumped in the corresponding outmost Zeeman state. As both stretched states $`m=+F`$ and $`m=F`$ are equivalent in the presence of a linear polarized light field, this effect is principally unobservable in an atomic ensemble. However, if one adds some circular polarization component to the driving light field a spontaneous spin polarization of a macroscopic sample can be observed as recently demonstrated in  by optically pumping on the $`F=3F=4`$ hyperfine component of the $`D_1`$-line of Cs.

Although the real 3D-situation in our experiment is much more complicated than the simple model presented above, our interpretation is furthermore supported by the following considerations: As noted in , the condition for magnetic bistability in a linearly polarized light field is given by $`|90^{}\beta |<45^{}`$, where $`\beta `$ is the angle between the magnetic field (quantization axis) and the light polarization. In the MOT00 there are 8 intensity antinodes in a unit cell with directions of the local linear polarization at these points coinciding with the diagonals of the coordinate system $`(\pm 1,\pm 1,\pm 1)`$. It is easy to see that the bistability condition is fulfilled for the majority of points in the MOT magnetic quadrupole field $`B(x,y,2z)`$.

However, in our case the stretched states are not intrinsically stable. While radiation pressure forces are balanced for an aligned atom with $`m`$=0, they are unbalanced for an oriented atom since the local linearly polarized light field is created by (at least two) counterpropagating laser beams with orthogonal circular polarizations. The imbalance in the light forces created by atomic orientation thus causes acceleration, or heating which is again damped by the usual laser friction forces . Thus for our experiment we must acknowledge that the observation of a circularly polarized photon not only redefines atomic orientation but also its mechanical status: Internal and external atomic degrees of freedom are inextricably entangled.

The measured relaxation time constant of $`g_\mathrm{}r^{(2)}(\tau )`$ indeed depends strongly on the atom-light field interaction which also governs atomic motion in the trap. The interaction strength is measured by the light shift parameter $`\mathrm{\Lambda }`$  corresponding to the maximum energy shift of the atomic energy levels. Under our experimental parameters sub-Doppler cooling leads to atomic temperatures proportional to the light shift, thus $`T_{kin}\mathrm{\Lambda }`$ .

In fig.7 we show the measured dependence of the time constant $`\tau _r`$ as a function of $`\mathrm{\Lambda }`$. As expected we find good agreement of our experimental data with the functional relationship $`\tau _r1/\overline{v}1/\sqrt{T_{kin}}1/\sqrt{\mathrm{\Lambda }}`$. Here $`\overline{v}`$ denotes the average atomic velocity. This means that relaxation of the spontaneous atomic magnetization is determined by atomic motion through the light field.

We can carry out our analysis one step further if we assume that the characteristic length over which relaxation takes place is $`\tau _r\overline{v}`$ = $`\lambda /2`$, the spatial period of the MOT light field. It is then straightforward to evaluate characteristic kinetic temperatures from our correlation measurements to be in the range between 10-68 $`\mu `$K for the $`\mathrm{\Lambda }`$ range shown in fig. 7, in good agreement with previous measurements .

## 7 Summary

Photon correlations observed in the resonance fluorescence of a single atom provide a direct access to the internal atomic dynamics. We have shown two examples of resolved quantum dynamics of an isolated atom stored in a magneto-optical trap. Beyond observation of the well-known phenomenon of transient Rabi oscillations (usually connected with photon antibunching), we have observed fluctuations of the atomic magnetic orientation by measuring photon correlations between orthogonal polarization components.

Using a simple model we have given evidence for the following dynamical processes causing strong circular cross correlations in resonance fluorescence: Spontaneous emission of circularly polarized photons causes instantaneous orientation. Subsequent photons are preferentially absorbed and emitted with identical polarization. This memory effect leading to correlated absorption of photons with equal polarization and thus to increased momentum diffusion of an atom with a multi-level structure has been discussed in . In our experiments we can clearly isolate this effect by observation of an anticorrelation of circularly polarized photons successively emitted with opposite handedness.

Subsequent optical pumping induced by atomic motion in the light field causes relaxation of the orientation clearly seen in the photon correlations. In a sense we have seen the elementary sub-Doppler cooling and heating forces in a $`\sigma ^+\sigma ^{}`$-molasses at work.

We thank Svenja Knappe for providing some basic techniques in an early stage of the experiment. We are also pleased to acknowledge Frans E. van Dorsselaer and Gerhard Nienhuis for fruitful discussions and sharing their insight into elementary atomic processes. This work is supported by the Deutsche Forschungsgemeinschaft (DFG).


text:
# Toy model for the mean-field theory of hard-sphere liquids

## I Introduction

The theory of classical liquids  received recently an important stimulus from the the theory of structural glasses . In the pioneering series of papers by Kirkpatrick and Thirumalai  the possible connection of structural-glass transition with the spin-glass transition in $`p`$-spin models was put forward. The analogy was then developed e. g. in the problem of minimally correlated sequences, which was shown to possess a glassy behavior without quenched randomness .

However, it would be desirable to put this analogy further. One of the difficulties occurring in structural glasses, when compared to spin glasses, comes from the absence of any kind of analytically solvable mean-field version of the model. In the case of spin glass, the role is played by the fully-connected Ising model, which is solvable very easily. The disordered version is the well-known Sherrington-Kikpatrick model , whose understanding is now very close to be complete .

On the contrary, no analytical solution of a “mean-field” liquid is known, as far as we know. It can even sound not very reasonable to speak about a mean-field liquid, because the relevant high-density phase is characterized by strong short-range correlations, which can hardly be replaced by an effective medium. So, the meaning of the mean field should be better specified. In our investigation, we will understand by mean-field the situation which occurs in very high dimension, $`D\mathrm{}`$. The purpose of the present work is to introduce a simple model of a liquid, which is analytically solvable in the limit of infinite dimension, at least in a certain well-defined range of densities.

## II simplified HNC equations

We consider a liquid composed of hard spheres with the diameter 1. There is only one independent state variable, which is the spatial density of particles $`\rho `$.

The configuration of the liquid is described by the radial pair distribution function $`g(r)=h(r)+1`$. In the hypernetted chain (HNC) approximation  we have a closed set of equations for the correlation function $`h(r)`$

$`h(r)+1=\mathrm{exp}(W(r)\beta U(r))`$ (1)
(2)
$`\widehat{W}(p)={\displaystyle \frac{\rho \widehat{h}^2(p)}{1+\rho \widehat{h}(p)}}.`$ (3)
The potential is $`U(r)=0`$ for $`r>1`$ and $`U(r)=\mathrm{}`$ for $`r<1`$. These equations can be interpreted as conditions for minimization of the free energy functional

$`\left[h\right]=`$ (4)
$`\rho ^2{\displaystyle drr^{D1}((h(r)+1)(\mathrm{ln}(h(r)+1)1+U(r))+1)}`$ (5)
$`+{\displaystyle \frac{1}{(2\pi )^D}}{\displaystyle dpp^{D1}L_3(\rho \widehat{h}(p))}`$ (6)
with $`L_3(x)=\mathrm{ln}(1+x)+x\frac{x^2}{2}`$. The function $`L_3(x)`$ has the following behavior: $`L_3(x)\mathrm{}`$ for $`x1`$ and $`L_3(x)x^3/3`$ for $`x1`$.

Our main approximation will consist in replacement the function $`L_3(x)`$ by $`L_{\mathrm{}}(x)`$, where $`L_{\mathrm{}}=\mathrm{}`$ for $`x<1`$ and $`L_{\mathrm{}}=0`$ otherwise. The motivation for this approximation is that we suppose that the main efffect of $`L_3(x)`$ is to forbid the region, where $`\rho \widehat{h}(p)>1`$. Then, minimization of the free energy functional amounts to satisfying the conditions

$`\rho \widehat{h}(p)`$ $``$ $`1`$ (7)
$`h(r)`$ $``$ $`1`$ (8)
$`h(r)`$ $`=`$ $`1\mathrm{for}r<1`$ (9)
which are in fact the minimum physical requirements for any correlation function $`h(r)`$. In this sense we are building a “minimum” model of a liquid. In addition to the constraints (8) we require that the function $`h(r)`$ depends continuously on the density. The absence of a solution which would be continuous in density would be a signal of a phase transition. This is, however, not found in the present calculations.

In 3D we can compute the function $`h(r)`$ numerically by increasing slowly the density $`\rho `$ and adjusting iteratively the function $`h(r)`$ so as the conditions (8) are satisfied. The resulting pair distribution function $`g(r)=h(r)+1`$ is shown in the Fig. 1. The Fourier transform $`\widehat{h}(p)`$ for $`\rho =1.2`$ is shown in Fig. 2.

We can see that for densities up to about $`\rho =1`$ the pair distribution function agrees qualitatively with the well-known results of HNC approximation or numerical simulations (see ). However, at about $`\rho =1.2`$ the behavior changes. A gap opens between the principal peak at $`r=1`$ and the secondary peak at $`r2`$. the gap broadens with increased density and at about $`\rho 1.5`$ a second gap occurs around $`r2.2`$. We observed, that further compression leads to the occurrence of a third gap separating the peaks at $`r1.6`$ and $`r2`$. We expect that continued increase of the density results in increased number of gaps.

The presence of the gaps is an artifact of the approximation. In reality the values of $`g(r)`$ will not be strictly zero, but small.

From the value of the radial distribution function at $`r=1`$ the pressure can be computed  and the resulting equation of state is shown in Fig. 3, together with the results obtained by solving the HNC equations (2) and the formula computed in the Percus-Yevick (PY) approximation . We can see that our model behaves qualitatively in the same way as the other approximations, even though quantitative agreement is poor. On the other hand, the equation of state of our model does not differ from either HNC or PY approximation more than these two approximations differ one from the other.

We can see from these results, that the present approach in 3D gives at least qualitatively sensible results. However, our aim is not to provide a new approximation for real three-dimensional liquids, but a model which describes reasonably well the qualitative features of a liquid and is soluble in the limit of infinite spatial dimension. This will be done in the next section.

## III Solution of the model in high dimension

In this section we will investigate a $`D`$-dimensional version of the model, with $`D=2N+3`$ and $`N\mathrm{}`$. The main quantity of interest is again the correlation function $`h(r)=g(r)1`$. We will suppose that it has the form $`h(r)=h_0(r)+\overline{h}(r)`$ where $`h_0(r)=\theta (1r)`$ and $`\overline{h}(r)=0`$ for $`r<1`$.

The pressure is directly related to the value of that $`r=1`$, more precisely to $`lim_{r1^+}h(r)=\overline{h}(1^+)`$ (see )

$$\frac{1}{kT}P=\rho +\frac{1}{2}V_D\rho ^2(1+\overline{h}(1^+)).$$
(10)
In the following, we will use rescaled quantities. We will use $`\overline{\rho }=\rho V_D`$ for the density, while for the pressure we use $`\overline{P}=\frac{V_DP}{kT}`$.

In order to check the conditions (8) we should know the properties of the Fourier transform in high dimension. The relevant formulae used in this section are given in the Appendix A.

In the zeroth approximation $`\widehat{h}(\widehat{p})=V_D\mathrm{\Psi }(\widehat{p})`$, which is correct as long as $`\rho <1/V_D`$. So, for $`\overline{\rho }<1`$ we have $`\overline{h}(r)=0`$ and the pressure is given by first virial correction,

$$\overline{P}=\overline{\rho }+\frac{1}{2}\overline{\rho }^2.$$
(11)
For $`\overline{\rho }>1`$ we rewrite $`h`$ in the form

$$h(r)=h_0^{}(r)+\overline{h}^{}(r)$$
(12)
where still $`\overline{h}^{}=\overline{h}(r)`$ for $`r>1`$, but $`\overline{h}^{}(r)`$ is continuous for all $`r`$. The Fourier transform of $`h_0^{}`$ is easy to compute, if we know the value $`h^{}(1^{})=1A`$, where $`A=\overline{h}(1^+)=\widehat{h}_1(1)`$. Then

$$\widehat{h_0^{}}(\widehat{p})=(1+A)V_D\mathrm{\Psi }_0(\widehat{p}).$$
(13)
In order to ensure $`\widehat{h}(\widehat{p})1/\rho `$ everywhere, we set

$$\widehat{\overline{h}^{}}(\widehat{p})=\theta _1\left((A+1)V_D\mathrm{\Psi }_0(\widehat{p})\frac{1}{\rho }\right).$$
(14)
(We denote $`\theta _1(x)=x`$ for $`x>0`$, $`\theta _1(x)=0`$ for $`x0`$.)

The relevant quantity is

$$\rho _1=\frac{\mathrm{ln}\overline{\rho }}{N}.$$
(15)
Indeed, one particle occupies space $`2^DV_D`$, so an absolute upper bound for the density is $`\rho _1<\mathrm{ln}4`$.

Let us suppose that $`\widehat{p}_c<1`$. This condition restrict the range of densities investigated to a certain interval, which will be found in what follows.

For $`\widehat{p}<1`$ the function $`\mathrm{\Psi }_0(\widehat{p})=\mathrm{exp}(N\varphi _0(\widehat{p}))`$ is monotonously decreasing and we have the following equation for $`\widehat{p}_c`$.

$$\varphi _0(\widehat{p}_c)=\rho _1\frac{\mathrm{ln}(A+1)}{N}$$
(16)
When computing the inverse Fourier transform of $`\widehat{\overline{h}^{}}(\widehat{p})`$ we need only the behavior around the point $`\widehat{p}_c`$, which is

$$\widehat{\overline{h}^{}}(\widehat{p})V_D\mathrm{\Psi }_0^{}(\widehat{p}_c)\widehat{p}_c(1\frac{\widehat{p}}{\widehat{p}_c})$$
(17)
and gives, using (47)

$$\widehat{h}_1(r)=\left(\frac{N}{2\pi }\right)\frac{V_D^2\widehat{p}_c^{D+1}(\mathrm{\Psi }_0^{}(\widehat{p}_c))(A+1)}{D+1}\mathrm{\Psi }_0(\widehat{p}_cr)$$
(18)
We obtain immediately the equation for $`A`$

$$A=\left(\frac{N}{2\pi }\right)^D\frac{N}{D+1}V_D^2\widehat{p}_c^{D+1}\varphi _0^{}(\widehat{p}_c))(A+1)\mathrm{\Psi }_0^2(\widehat{p}_c).$$
(19)
In the interval $`\widehat{p}_c<1`$ we have

$$\varphi _0^{}(\widehat{p}_c)=\frac{\widehat{p}_c}{1+\sqrt{1\widehat{p}_c^2}}<\widehat{p}_c.$$
(20)
Hence, if we suppose that a solution such that $`A<1`$ exists, we have

$$A\left(\frac{N}{2\pi }\right)^DV_D^2\widehat{p}_c^{D+2}\mathrm{\Psi }_0^2(\widehat{p}_c)\mathrm{exp}(2NK(\widehat{p}_c))$$
(21)
where

$$K(\widehat{p})=\mathrm{ln}(1+\sqrt{1\widehat{p}^2})\sqrt{1\widehat{p}^2}\mathrm{ln}\widehat{p}.$$
(22)
We have $`K(1)=0`$ and $`K(\widehat{p})=\sqrt{1\widehat{p}^2}/\widehat{p}<0`$, so $`K(\widehat{p})>0`$ for $`\widehat{p}<1`$. For fixed $`\widehat{p}_c<1`$ and $`N\mathrm{}`$ we have $`A1`$ and therefore we can neglect $`A`$ in the equations (16) and (19).

So, we can conclude that in the range of densities $`\rho _1<\rho _{1c}=\varphi _0(1)=1\mathrm{ln}(2)=0.3068\mathrm{}`$ the following equation for $`\widehat{p}_c`$ holds

$$\rho _1=\mathrm{ln}(1+\sqrt{1\widehat{p}_c^2})\sqrt{1\widehat{p}_c^2}+1\mathrm{ln}2.$$
(23)
The solution of the latter equation can be easily obtained in the form of power series. We show here only first several terms. The expansion up to order 16 is given in the Appendix B and the graph is shown in Fig. 4.

$$\widehat{p}_c^2=4\rho _12\rho _{1}^{}{}_{}{}^{2}\frac{2}{3}\rho _{1}^{}{}_{}{}^{3}\frac{5}{6}\rho _{1}^{}{}_{}{}^{4}O(\rho _{1}^{}{}_{}{}^{5}).$$
(24)
From the solution Eq. (23) we can compute the pressure. We write $`\overline{P}=\overline{\rho }+\frac{1}{2}\overline{\rho }^2+P_c`$ and re-scale the correction as $`P_c=\mathrm{exp}(NP_1)`$. We obtain

$$P_1=22\mathrm{ln}2+\mathrm{ln}\widehat{p}_c^2$$
(25)
We can see that the density $`\rho _{1t}=\varphi _0\left(\frac{2}{\mathrm{e}}\right)=0.14676\mathrm{}`$ separates two regimes. For $`\rho _1<\rho _{1t}`$ the correction $`P_c`$ to the lowest virial becomes negligible for large $`N`$, while for $`\rho _1>\rho _{1t}`$ the correction diverges for $`N\mathrm{}`$. The graph of the function $`P_1(\rho _1)`$ is shown in Fig. 5.

For the correlation function in the interval $`r\widehat{p}_c<1`$ we have $`h(r)=\mathrm{exp}(Nh_1(r))`$, where

$`h_1(r)=`$ (26)
$`12\mathrm{ln}2+\mathrm{ln}\widehat{p}_c^2\rho _1+`$ (27)
$`+\sqrt{1\widehat{p}_c^2r^2}\mathrm{ln}(1+\sqrt{1\widehat{p}_c^2r^2}).`$ (28)
and for $`r\widehat{p}_c>1`$ we can use the following scaling $`\widehat{h}(r)=\mathrm{exp}(Nh_1(r))\mathrm{cos}(Nh_2(r))`$ where, using the expressions (42) and (43), we obtain

$$h_1(r)=12\mathrm{ln}2+\mathrm{ln}\widehat{p}_c\rho _1\mathrm{ln}r$$
(29)
$$h_2(r)=\sqrt{\widehat{p}_c^2r^21}\mathrm{arctan}\sqrt{\widehat{p}_c^2r^21}.$$
(30)
We can also see that $`|h_1(r)1`$ for $`\rho _1<\rho _{1c}`$, so that $`g(r)>0`$ for $`r>1`$ and the gaps in $`g(r)`$, discussed in the last section do not occur. However, when $`\rho _1`$ approaches $`\rho _{1c}`$ the absolute value of $`h_1(r)`$ can be of order $`O(1)`$ and a gap can appear at the density $`\rho _{1c}`$. The detailed investigation of this process and the behavior of the model for $`\rho _1>\rho _{1c}`$ remains an open question.

## IV Conclusions

We investigated a simple model for a hard-sphere liquid. By numerical solution in 3 dimensions, we found a qualitatively realistic behavior. The results for the equation of state are compatible with the hypernetted chain and Percus-Yevick approximations.

We solved the model analytically in the limit of large spatial dimension. We found that two scales of density and pressure appear, which corresponds to two regimes of density. For $`\overline{\rho }<1`$ the equation of state is given by first virial correction (11), while for $`\overline{\rho }>1`$ the quantity relevant to the further virial corrections is $`\rho _1=\mathrm{ln}\overline{\rho }/N`$ and the pressure correction itself scale as $`P_1=\mathrm{ln}P_c/N`$ (25). We have found the solution in the interval $`0<0\rho _1<\rho _{1c}=0.3068\mathrm{}`$. Two regimes are present within this interval. For $`\rho _1<\rho _{1t}=0.14676\mathrm{}`$ the correction $`P_c`$ vanishes for large $`N`$, while for $`\rho _1<\rho _{1t}`$ it diverges for large $`N`$.

It should be expected, that the presence of presence of gaps in $`g(r)`$ will lead to qualitatively different behavior for densities higher than $`\rho _{1c}`$.

###### Acknowledgements.

One of us (F.S.) wishes to thank to the INFN section of Rome University “La Sapienza” for financial support and kind hospitality. This work was supported by the project No. 202/00/1187 of the Grant Agency of the Czech Republic.

## Appendix A

Here we derive the formula for the Fourier transform in high dimension.

Fourier transform in $`D=2N+3`$ dimensions is ($`x`$ and $`k`$ are $`D`$-dimensional vectors)

$$\widehat{f}_D(k)=\mathrm{d}^Dx\mathrm{e}^{\mathrm{i}xk}f_D(x)$$
(31)
$$f_D(x)=(2\pi )^D\mathrm{d}^Dk\mathrm{e}^{\mathrm{i}xk}\widehat{f}_D(k).$$
(32)
We suppose that the functions depend only on the radial coordinate, $`f(r)=f_D(x)`$ for $`r=|x|`$ and $`\widehat{f}(p)=\widehat{f}_D(k)`$ for $`p=|k|`$. After rescaling $`\widehat{p}=p/N`$ we will finally have

$`\widehat{f}(\widehat{p})=`$ (33)
$`C_N{\displaystyle _0^{\mathrm{}}}dr{\displaystyle _1^1}dz\left[r^{2(1+\frac{1}{N})}(1z^2)\mathrm{e}^{\mathrm{i}\widehat{p}rz}\right]^Nf(r)`$ (34)
where the constant $`C_N`$ is fixed by condition that for $`f(r)=\theta (1r)`$ we have $`\widehat{f}(0)=V_D`$ with $`V_D`$ volume of the $`D`$-dimensional sphere,

$$V_D=\frac{2\pi ^{D/2}}{D\mathrm{\Gamma }(\frac{D}{2})}\left(\frac{\mathrm{e}\pi }{N}\right)^N.$$
(35)
Similarly for the inverse Fourier transform we will have

$`f(r)=`$ (36)
$`\widehat{C}_N{\displaystyle _0^{\mathrm{}}}d\widehat{p}{\displaystyle _1^1}dz\left[\widehat{p}^{2(1+\frac{1}{N})}(1z^2)\mathrm{e}^{\mathrm{i}\widehat{p}rz}\right]^N\widehat{f}(\widehat{p})`$ (37)
with coefficient

$$\widehat{C}_N=C_N\left(\frac{N}{2\pi }\right)^D.$$
(38)
The calculation of the Fourier transform can be performed by the saddle-point method. The essential result is the Fourier transform of the surface of unit sphere, $`f(r)=\delta (r1)`$. We obtain $`\widehat{f}(\widehat{p})\mathrm{\Psi }(\widehat{p})`$ where

$$\mathrm{\Psi }(\widehat{p})=\mathrm{\Psi }_0(\widehat{p})=\mathrm{exp}(N\varphi _0(\widehat{p}))$$
(39)
for $`\widehat{p}<1`$ and

$$\mathrm{\Psi }(\widehat{p})=\mathrm{\Psi }_1(\widehat{p})=\mathrm{exp}(N\varphi _1(\widehat{p}))\mathrm{cos}(N\varphi _2(\widehat{p}))$$
(40)
for $`\widehat{p}>1`$.

The explicit form of the functions $`\varphi _0,\varphi _1,\varphi _2`$ is given by

$`\varphi _0(\widehat{p})=1\mathrm{ln}2+\mathrm{ln}(1+\sqrt{1\widehat{p}^2})\sqrt{1\widehat{p}^2}`$ (41)
$`\varphi _1(\widehat{p})=1\mathrm{ln}2+\mathrm{ln}\widehat{p}`$ (42)
$`\varphi _2(\widehat{p})=\sqrt{\widehat{p}^21}\mathrm{arctan}\sqrt{\widehat{p}^21}.`$ (43)
Note that $`\mathrm{\Psi }(0)=1`$.

From here we can deduce the following Fourier transforms ($`\theta (x)=1`$ for $`x>0`$ and $`\theta (x)=0`$ for $`x<0`$). For $`f(r)=A\theta (r_0r)`$:

$$\widehat{f}(\widehat{p})=AV_Dr_0^D\mathrm{\Psi }(\widehat{p}r_0).$$
(44)
For $`f(r)=A(1r/r_0)\theta (r_0r)`$:

$$\widehat{f}(\widehat{p})=\frac{AV_Dr_0^D}{D+1}\mathrm{\Psi }_0(\widehat{p}r_0).$$
(45)
Because the inverse Fourier transform has the same form and differs only in the factor $`\widehat{C}_N`$ instead of $`C_N`$, we can also immediately write for $`\widehat{f}(\widehat{p})=A\theta (\widehat{p}_c\widehat{p})`$:

$$f(r)=\left(\frac{N}{2\pi }\right)^DAV_D\widehat{p}_c^D\mathrm{\Psi }(\widehat{p}_cr)$$
(46)
and for $`\widehat{f}(\widehat{p})=A(1\widehat{p}/\widehat{p}_c)\theta (\widehat{p}_c\widehat{p})`$

$$f(r)=\left(\frac{N}{2\pi }\right)^D\frac{AV_D\widehat{p}_c^D}{D+1}\mathrm{\Psi }(\widehat{p}_cr).$$
(47)
## Appendix B

Using Maple V we get the following expansion for the solution of equation (23).

$`\widehat{p}_c^2=`$ (48)
$`4\rho _12\rho _{1}^{}{}_{}{}^{2}2/3\rho _{1}^{}{}_{}{}^{3}5/6\rho _{1}^{}{}_{}{}^{4}{\displaystyle \frac{41}{30}}\rho _{1}^{}{}_{}{}^{5}{\displaystyle \frac{469}{180}}\rho _{1}^{}{}_{}{}^{6}`$ (49)
(50)
$`{\displaystyle \frac{6889}{1260}}\rho _{1}^{}{}_{}{}^{7}{\displaystyle \frac{24721}{2016}}\rho _{1}^{}{}_{}{}^{8}{\displaystyle \frac{2620169}{90720}}\rho _{1}^{}{}_{}{}^{9}{\displaystyle \frac{64074901}{907200}}\rho _{1}^{}{}_{}{}^{10}`$ (51)
(52)
$`{\displaystyle \frac{1775623081}{9979200}}\rho _{1}^{}{}_{}{}^{11}{\displaystyle \frac{1571135527}{3421440}}\rho _{1}^{}{}_{}{}^{12}`$ (53)
(54)
$`{\displaystyle \frac{1882140936521}{1556755200}}\rho _{1}^{}{}_{}{}^{13}{\displaystyle \frac{70552399533589}{21794572800}}\rho _{1}^{}{}_{}{}^{14}`$ (55)
(56)
$`{\displaystyle \frac{2874543652787689}{326918592000}}\rho _{1}^{}{}_{}{}^{15}{\displaystyle \frac{25296960472510609}{1046139494400}}\rho _{1}^{}{}_{}{}^{16}.`$ (57)


text:
# Unquenched large orbital magnetic moment in NiO

\[

## Abstract

Magnetic properties of NiO are investigated by incorporating the spin-orbit interaction in the LSDA + $`U`$ scheme. It is found that the large part of orbital moment remains unquenched in NiO. The orbital moment contributes about $`\mu _L=0.29\mu _B`$ to the total magnetic moment of $`M=1.93\mu _B`$, as leads to the orbital-to-spin angular momentum ratio of $`L/S=0.36`$. The theoretical values are in good agreement with recent magnetic X-ray scattering measurements.

\]

Electronic and magnetic structures of late $`3d`$ transition metal (TM) mono-oxides (MnO, FeO, CoO, and NiO) have been extensively investigated over the last decades . Conventional band theory with the local spin density approximation (LSDA) fails to describe the electronic structures of the compounds. In the LSDA calculations, the energy gaps of MnO and NiO are underestimated. Even worse, FeO and CoO are predicted to be metallic which are, on the contrary, large gap insulators in nature. The main problem in the LSDA is the use of mean field-type exchange-correlation functional which is improper to describe localized $`3d`$ electrons.

There have been several theoretical efforts to cure the deficiencies in the LSDA, for example, the self-interaction correction (SIC) scheme , the GW approximation (GWA) , and the LSDA + $`U`$ method . The SIC-LSDA is in the line of the extended LSDA by removing unphysical electron interaction with itself. In the GWA, the quasi-particle energy is obtained through the self-energy calculation to the lowest order in the screened Coulomb interaction $`W`$. The GWA method applied to NiO gives a rather good description of the energy gap size . Computational load, however, is very heavy in the GWA. The LSDA + $`U`$ method overcomes the failure of the LSDA by incorporating the on-site Coulomb correlation $`U`$ of the multiband Hubbard model-like. In this method, localized $`3d`$ electrons are treated separately from delocalized $`sp`$ electrons. As a result, all the $`3d`$ TM mono-oxides in the LSDA + $`U`$ are obtained as insulators with well developed energy gaps which are comparable to experimental values . In this way, the energy gap problem in $`3d`$ TM mono-oxides is considered to be solved by various calculational methods.

Due to the outermost characteristics of TM $`3d`$ electrons, atomic $`3d`$ orbitals are greatly deformed in solids by the crystal field and/or band hybridization effects. Hence, the orbital moment of $`3d`$ TM ion is usually quenched in solids, because it originates from atomic nature of involved atomic elements. For example, all the $`3d`$ ferromagnetic transition metals of Fe, Co, and Ni show negligible orbital magnetic moments in the range of $`\mu _L0.1\mu _B`$ . It is, however, expected that the strong Coulomb correlation in $`3d`$ TM mono-oxides preserves the orbital moment of localized $`3d`$ electrons by reducing the ligand crystal field effects at metal ion sites.

In fact, for CoO, it is easily conceived that the orbital moment is only partially quenched because the measured magnetic moment $`M=3.4\mu _B`$  simply exceeds the spin magnetic moment alone and the minority $`t_{2g}`$ band is occupied only two-thirds of its available states. Therefore, the existence of orbital moment in CoO has been stressed many times . It is also shown that the LSDA + $`U`$ method gives a good description of magnetic structure of CoO with a large orbital moment of $`\mu _L1\mu _B`$ . On the other hand, in the case of NiO, measured magnetic moments are in the range of $`M=1.772.2\pm 0.2\mu _B`$ , which are comparable to the spin only moment of isolated Ni2+ ion. Therefore, the magnetic moment in NiO has been fully attributed to the spin moment and the orbital moment is expected to be completely quenched.

However, recent magnetic X-ray scattering measurement  indicates that the orbital-to-spin angular momentum ratio in NiO is as large as $`L/S=0.34`$, far from fully quenched orbital moment. In the nonresonant magnetic X-scattering, the separation of spin and orbital moment is possible, because the spin and orbital moment densities have different geometrical prefactors in the scattering cross section that can be adjusted by changing either the scattering geometry or the X-ray polarization. In Ref. , the orbital moment in NiO is extracted by the polarization analysis of nonresonant magnetic-scattering intensities. This method has evidenced a large contribution of the orbital moment to the total magnetic moment. They also found that the spin and orbital moments in NiO are collinear.

Magnetic moment is one of the basic ground state quantities which should be provided by an appropriate band method. If the orbital moment is so large in NiO, all the previous attempts  which tried to directly compare calculated spin moments with experimental moments are under a mistake. The linearized muffin-tin orbital (LMTO) calculation for NiO with an orbital-polarization (OP) correction (LSDA + OP) in a crystal-field basis yields the spin and orbital magnetic moments of $`\mu _S=1.43\mu _B`$ and $`\mu _L=0.12\mu _B`$, respectively . Although the total magnetic moment is significantly improved to $`M=1.55\mu _B`$ with the OP correction, as compared to $`M=1.23\mu _B`$ from the LSDA, it is still smaller than the experimental measurements and the ratio of $`L/S=0.17`$ is only half of the magnetic X-ray scattering value . The SIC-LSDA method  yields a large orbital moment of $`\mu _L=0.27\mu _B`$, which, however, was suspected as a methodological artifact by other authors . In more recent study, the orbital moment is simply neglected .

To determine the size of orbital moment in NiO, we have performed the LSDA + $`U`$ calculations using the LMTO band method within the atomic sphere approximation (ASA). The incorporation of the spin-orbit coupling into the LSDA + $`U`$ method is known to give right orbital polarization in strongly correlated electron systems . The LSDA + $`U`$ Hamiltonian is given by

$$_{\mathrm{L}SDA+U}=_{\mathrm{L}SDA}_{\mathrm{d}c}+_U$$
(1)
where the first term in the right hand side is the LSDA Hamiltonian and the second term is the double counting correction for the third term $`_U`$. With the Coulomb interaction $`U`$ and exchange interaction $`J`$ parameters, one can write $`_{\mathrm{d}c}`$ and $`_U`$, respectively, as

$`_{\mathrm{d}c}`$ $`=`$ $`{\displaystyle \frac{1}{2}}UN(N1){\displaystyle \frac{1}{2}}J{\displaystyle \underset{\sigma }{}}N^\sigma (N^\sigma 1),`$ (2)
$`_U`$ $`=`$ $`{\displaystyle \frac{1}{2}}{\displaystyle \underset{\{m\},\sigma }{}}V(mm^{};m^{\prime \prime }m^{\prime \prime \prime })n_{mm^{\prime \prime }}^\sigma n_{m^{}m^{\prime \prime \prime }}^\sigma `$ (3)
$`+`$ $`{\displaystyle \frac{1}{2}}{\displaystyle \underset{\{m\},\sigma }{}}\left[V(mm^{};m^{\prime \prime }m^{\prime \prime \prime })V(mm^{};m^{\prime \prime \prime }m^{\prime \prime })\right]`$ (5)
$`\times n_{mm^{\prime \prime }}^\sigma n_{m^{}m^{\prime \prime \prime }}^\sigma `$
where $`n_{mm^{}}^\sigma `$ is the $`d`$ occupation number matrix of spin $`\sigma `$ and $`N^\sigma =\mathrm{T}r(n_{mm^{}}^\sigma )`$, $`N=N^++N^{}`$. We relate the screened Coulomb interaction $`V(mm^{};m^{\prime \prime }m^{\prime \prime \prime })`$ with the Slater integral $`F^k`$;

$`V(mm^{};m^{\prime \prime }m^{\prime \prime \prime })={\displaystyle \underset{k=0}{\overset{2l}{}}}c^k(lm,lm^{\prime \prime })c^k(lm^{},lm^{\prime \prime \prime })F^k,`$ (6)
where $`c^k(lm,lm^{})`$ is a Gaunt coefficient. For $`3d`$ electrons, three Slater integrals of $`F^0,F^2`$, and $`F^4`$ are involved in the calculation. Among those, the ratio of $`F^4/F^2`$ is known to be constant $`0.625`$ for most $`3d`$ TM atoms . Hence, the actual number of parameters is reduced from three $`F^k`$’s to two of $`U`$ and $`J`$, which are given by $`U=F^0`$ and $`J=(F^2+F^4)/14`$, respectively. To determine the orbital moment, the spin-orbit coupling is simultaneously included in the self-consistent variational loop . We have assumed the antiferromagnetic ordering state of type-II, and the experimental lattice constant of $`a=7.893`$ a.u. is used.

In Fig. 1, magnetic moment behavior is shown with varying the lattice constant in the LSDA. Both the spin and orbital magnetic moments increase monotonically with increasing the lattice constant. This feature is understandable in view of that the crystal field strength at Ni sites and the hybridization between Ni $`3d`$ and O $`2p`$ bands are reduced with volume expansion. At the experimental lattice constant of $`a=7.893`$ a.u., the spin and orbital magnetic moments are obtained as $`\mu _S=1.12\mu _B`$ and $`\mu _L=0.15\mu _B`$, respectively, which are consistent with existing results . Both the spin and orbital magnetic moments are larger in NiO than in fcc Ni which has $`\mu _S=0.63\mu _B`$ and $`\mu _L=0.06\mu _B`$. This suggests that $`3d`$ electrons are more localized in NiO than in Ni metal. Although the ratio of $`L/S=0.27`$ in the LSDA is only slightly smaller than $`L/S=0.34`$ in the experiment (see Table. I), the spin and orbital polarizations in the LSDA are not large enough because of underestimation of the Coulomb correlation between $`3d`$ electrons.

Figure 2 shows the Coulomb correlation effects on the magnetic moments obtained by the LSDA + $`U`$ method. We have used the exchange parameter of $`J=0.89`$ eV which is comparable to literature value . Once the strong Coulomb interaction is introduced between Ni $`3d`$ electrons, the magnetic moments increase substantially. The role of the Coulomb interaction is significant to localize Ni $`3d`$ electrons. With $`U=8.0`$ eV found in Ref.  and Ref. , we have obtained the spin and orbital magnetic moments of $`\mu _S=1.64\mu _B`$ and $`\mu _L=0.29\mu _B`$, respectively. The total magnetic moment $`M=1.93\mu _B`$ and the ratio $`L/S=0.36`$ for $`U=8.0`$ eV are in good agreement with the experimental data. The change of the Coulomb parameter $`U`$ by $`1.0`$ eV results in increments of both the magnetic moments and the ratio $`L/S`$ by $`\mathrm{\Delta }\mu _S\mathrm{\Delta }\mu _L0.01\mu _B`$ and $`\mathrm{\Delta }(L/S)0.01`$, respectively. The overall total magnetic moment difference and the ratio $`L/S`$ difference are only $`\mathrm{\Delta }M=0.12\mu _B`$ and $`\mathrm{\Delta }(L/S)=0.05`$ inbetween $`U=6.0`$ and $`10`$ eV. Thus, all the magnetic moments and the ratio $`L/S`$ are rather insensitive to the Coulomb interaction $`U`$ within the employed parameter range.

Calculated magnetic moments are summarized in Table. I in comparison with experimental data and previous results by other calculational methods. As mentioned above, the sizes of magnetic moments are underestimated in the LSDA. The total magnetic moment of $`M=1.27\mu _B`$ in the LSDA is much smaller than $`M=1.772.2\pm 0.2\mu _B`$ in experiments . In the LSDA + OP, the spin moment is significantly improved to $`\mu _S=1.43\mu _B`$ , which, however, is still smaller than the experimental values. More serious is the decrease of orbital moment in the LSDA + OP, which unfavorably makes the consistency between the theoretical and experimental $`L/S`$ ratio become worse. Both the SIC-LSDA ($`M=1.80\mu _B`$)  and the LSDA + $`U`$ ($`M=1.93\mu _B`$) give values in agreement with experimental data. But it can be concluded that the LSDA + $`U`$ results with $`U=8.0`$ eV and $`J=0.89`$ eV, among various calculations, are especially in best agreement with experimental measurements. The ratio of $`L/S=0.36`$ in the LSDA + $`U`$ is also consistent with $`L/S=0.34`$ in the magnetic X-ray scattering measurement .

In conclusion, we have found using the LSDA + $`U`$ calculations that the orbital moment in NiO is not fully quenched, which is as large as $`\mu _L=0.29\mu _B`$. Both the total magnetic moment of $`M=1.93\mu _B`$ and the orbital-to-spin angular momentum ratio of $`L/S=0.36`$ for $`U=8.0`$ eV are close to experimental values. The Coulomb correlation and the spin-orbit coupling are crucial to get right magnetic polarization in NiO.

Acknowledgements$``$ The authors would like to thank K.B. Lee for helpful discussions. This work was supported by the KOSEF (1999-2-114-002-5) and in part by the Korean MOST-FORT fund.