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# Mixed valence on a pyrochlore lattice — 𝐿𝑖𝑉₂𝑂₄ as a geometrically frustrated magnet.

## 1 Introduction

Geometrically frustrated magnetic insulators continue to fascinate experimental and theoretical physicist alike. These systems are intriguing because the physics of a wide range of materials, with an equally wide range of physical properties, is underpinned by alluringly simple considerations of symmetry and entropy. Perversly, the properties of frustrated systems which are structurally far more complicated than “textbook” magnetic insulators can therefore sometimes be understood on the basis of very simple arguments.

Recently, the geometrically frustrated “metal” LiV2O4 has also attracted a great deal of attention as the first example of d–electron heavy Fermion system. In this article we apply simple arguments borrowed from the study of frustrated magnetic insulators to the magnetic susceptibility of LiV2O4 over the temperature range 30–1000K. We argue that our simple model provides a good starting point for understanding the role of local geometric effects in the physics of LiV2O4, and use it to explore the strength and weaknesses of three different scenarios for the magnetic “transitions” seen in this material.

Our analysis is based on the extension of a recently introduced tetragonal mean field theory to a system with a mixture of different magnetic moments. We neglect the partially itinerant nature of d–electrons in LiV2O4. This approximation limits the range of temperatures over which the theory is valid, but can be justified on the basis of simple physical arguments. This article is therefore divided into two parts. In sections 2 to 4 we review and extend the mean field theory for a magnetic insulator on a pyrochlore lattice. In section 5 we apply the generalized theory to LiV2O4. and discus the remaining puzzles presented by the magnetic susceptibility of this most unusual material.

## 2 Model

### 2.1 The Heisenberg model on a pyrochlore lattice

The usual starting point for understanding the physics of magnetic insulators is the Heisenberg Hamiltonian

$``$ $`=`$ $`{\displaystyle \underset{ij}{}}J_{ij}\stackrel{}{S}_i.\stackrel{}{S}_j`$ (1)
where $`\stackrel{}{S}_i`$ is the operator for the spin of electrons on site $`i`$, and the matrix element $`J_{ij}`$ describes the (super–)exchange interaction between electrons on sites $`i`$ and $`j`$, and may be positive (antiferromagnetic) or negative (ferromagnetic). In many cases interaction can be restricted to nearest neighbour terms $`J_{ij}`$.

We consider the antiferromagnetic (AF) Heisenberg model with all $`J_{ij}>0`$, on the geometrically frustrated pyrochlore lattice. This is a (sub–)structure common to many different magnetic insulators and also to a number of metallic systems, including the magnetically active V sites of the spinel LiV2O4. Antiferromagnetic nearest neighbour exchange interactions favour anti–parallel spin alignments. For a bipartite lattice this presents no problem, and the classical groundstate of equation (1) is the Néel State where each sublattice has its maximal spin, and the two sublattices are aligned anti–parallel to one another, so that the system has no net spin, and each bond between spins has its lowest possible energy. However the pyrochlore lattice falls into a more general class of lattices which exhibit an effect known as geometric frustration — it is impossible to construct a classical spin configuration in which all neighbouring spins are aligned anti–parallel to one another. Where this is the case, many different states can become degenerate, and geometrically frustrated magnets therefore tend to have a high (classical) ground state degeneracy. The many different degenerate classical groundstates are connected by operations reflecting the underlying symmetry of the lattice, and at a classical level this leads to the existence of branches of zero energy excitations in addition to the expected goldstone modes of the system.

Quantum and/or thermal fluctuations may enable a frustrated system to chose its true groundstate by lifting the degeneracy between different classical spin configurations (equivalently, generating a mass for all unphysical zero energy excitations). This effect is known as “order from disorder”, following a classic paper by Villain villain , but calculations of order from disorder effects in quantum mechanical spin systems based on large $`S`$ or large $`N`$ expansions must take proper account of zero energy modes, and are usually very involved (see e. g. andrey , or for a recent example involving itinerant electrons shannon ). It is desirable therefore to find a more economical way of calculating the properties of such systems. One way to do so is to start in a basis of states which already reflects the local symmetries of the lattice.

While the pyrochlore lattice has an overall cubic symmetry, in terms of the bonds between magnetically active sites, it may be thought of as two inter–penetrating sublattices of tetrahedra, with a spin at the corner of each tetrahedron. Each spin is shared between a tetrahedron in the $`A`$ and a tetrahedron in the $`B`$ sublattice. The bases of both $`A`$ and $`B`$ sublattice tetrahedra lie in planes, and the bonds within these planes form a Kagomé lattice. If we consider a given plane, the tetrahedra of one sublattice will point into that plane, and those of the other sublattice out of it. Neighbouring planes are joined by pairs of opposing tetrahedra. An illustration of this structure is shown in figure 1. Since individual spins are shared between the $`A`$ and $`B`$ sublattices, we may completely specify the state of the system by specifying the spin configurations of the tetrahedra on one sublattice. We will call this the $`A`$ sublattice. Furthermore, if we neglect all bonds belonging to the $`B`$ sublattice, the $`A`$ sublattice reduces to a set of independent tetrahedra. These independent tetrahedra will form the basis for our mean field theory.

### 2.2 An individual tetrahedral subunit

We now consider an individual tetrahedron on the $`A`$ sublattice, described by

$`_{TET}`$ $`=`$ $`_{EX}+_h`$ (2)
where $`_{EX}`$ the Heisenberg Hamiltonian

$`_{EX}`$ $`=`$ $`{\displaystyle \underset{ij_{Tet}}{}}J_{ij}\stackrel{}{S}_i.\stackrel{}{S}_j`$ (3)
and in order to calculate the susceptibility we introduce an external magnetic field along the z–axis

$`_h`$ $`=`$ $`h{\displaystyle \underset{i}{}}S_i^z`$ (4)
Here the indices $`i`$,$`j`$ denote sites at different corners of the tetrahedron, and the sum is restricted so as to count each bond between spins only once.

This subunit is a system of four interacting local moments, and we consider the case in which the magnetic ions at each corner of the tetrahedron may take on one of two possible values of total spin, these being either “large” (specifically, $`S=1`$ in what follows), or “small” (below, $`s=1/2`$). The exchange integral $`J_{ij}`$ will in general vary with the size of the spins at sites $`i`$ and $`j`$. We use the notation $`J_1`$ to refer to the exchange interaction between two small spins, $`J_2`$ to the exchange interaction between two large spins, and $`J_3`$ to the interaction between two spins of different size, as illustrated in figure (2). We consider only the case of antiferromagnetic (AF) interaction i. e. all $`J>0`$.

Since any given tetrahedron may have 0,1,2,3 or 4 large spin moments (the remainder being of the small spin) we must consider five different cases. We will not consider the additional charge degeneracy associated with the different ways of distributing spins throughout the tetrahedron as, for an insulator, this has no dynamics.

#### 2.2.1 Excitation spectrum and partition function

Since total spin is conserved for any isolated tetrahedron, it must be possible to diagonalize the Hamiltonian (3) in the basis of eigenstates of total spin

$`\stackrel{}{\mathrm{\Omega }}`$ $`=`$ $`\stackrel{}{S}_1+\stackrel{}{S}_2+\stackrel{}{S}_3+\stackrel{}{S}_4`$ (5)
and its z–component $`\mathrm{\Omega }^z`$. If we further introduce the total spin of the “small” and “large” spin subsystems

$`\stackrel{}{\sigma }`$ $`=`$ $`{\displaystyle \underset{\{i\}_{𝒯et}}{}}\stackrel{}{S}_i\delta _{S_i\frac{1}{2}}`$
$`\stackrel{}{\mathrm{\Sigma }}`$ $`=`$ $`{\displaystyle \underset{\{i\}_{𝒯et}}{}}\stackrel{}{S}_i\delta _{S_i1}`$ (6)
the Hamiltonian (3) can be written

$`_{Tet}`$ $`=`$ $`{\displaystyle \frac{1}{2}}\left[J_\mathrm{\Omega }\stackrel{}{\mathrm{\Omega }}^2+J_\sigma \stackrel{}{\sigma }^2+J_\mathrm{\Sigma }\stackrel{}{\mathrm{\Sigma }}^2\right]+const.`$ (7)
where $`J_\mathrm{\Omega }=J_3`$, $`J_\sigma =J_1J_3`$ and $`J_\mathrm{\Sigma }=J_2J_3`$. The coupling to external magnetic field is now simply $`_h=h\mathrm{\Omega }^z`$ and the excitation spectrum of the model in the absence of a magnetic field can be read directly from the Hamiltonian (3)

$`E(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })`$ $`=`$ $`{\displaystyle \frac{1}{2}}[J_\mathrm{\Omega }\mathrm{\Omega }(\mathrm{\Omega }+1)+J_\sigma \sigma (\sigma +1)`$ (8)
$`+J_\mathrm{\Sigma }\mathrm{\Sigma }(\mathrm{\Sigma }+1)]`$
The ground state of the tetrahedron will be a spin–singlet for all $`J_\mathrm{\Omega }>0`$, but may be degenerate for mixed spin systems. Since we anticipate $`J_2>J_3>J_1`$, in general $`J_\sigma <0`$ and the smaller spins tend to be aligned in order to collectively screen the larger ones.

In order to calculate the partition function of the tetrahedron, we also need to know the degeneracy $`g(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })`$ of each state. We will not discuss the (tedious) details of the evaluation of these degeneracy factors, but note that they can be found using a simple generalization of the method introduced for systems with a single type of spin by van Vleck (see Appendix A). Actual degeneracies for the states of tetrahedra with no, one, two, three and four spin $`S=1`$ spins are listed in Appendix B.

Given knowledge of $`E(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })`$ and $`g(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })`$, the partition function of the tetrahedral subunit in the presence of a magnetic field $`h`$ at temperature $`T`$ can be expressed as

$`Z`$ $`=`$ $`{\displaystyle \underset{\mathrm{\Omega }\sigma \mathrm{\Sigma }}{}}g(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })\mathrm{exp}\left({\displaystyle \frac{E(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })}{T}}\right)`$ (9)
$`\times F_\mathrm{\Omega }\left({\displaystyle \frac{h\mathrm{\Omega }}{T}}\right)`$
where $`F_\mathrm{\Omega }(x)`$ is the function

$`F_\mathrm{\Omega }(x)`$ $`=`$ $`{\displaystyle \frac{\mathrm{sinh}\left(\frac{(2\mathrm{\Omega }+1)x}{2\mathrm{\Omega }}\right)}{\mathrm{sinh}\left(\frac{x}{2\mathrm{\Omega }}\right)}}`$ (10)
#### 2.2.2 Entropy and Specific heat

The entropy of an individual tetrahedral subunit is given by

$`S`$ $`=`$ $`\mathrm{ln}Z+{\displaystyle \frac{E}{T}}`$ (11)
where the average energy of the system $`E`$ is

$`E`$ $`=`$ $`{\displaystyle \frac{1}{Z}}{\displaystyle \underset{n}{}}E_ne^{\frac{E_n}{T}}`$ (12)
The sum over states $`\{n\}`$ involved can easily by evaluated numerically. Results are shown in figure (4) for the five possible mixed spin tetrahedra. For purposes of comparison, all different exchange couplings have been set equal to the single value $`J`$.

The entropy increases from a lower bound set by the groundstate degeneracy (which is greatest for the tetrahedra with an odd number of spin $`S=1`$ moments, for which the ground state has a net spin of 1/2) to and upper bound set by the total number of spin degrees of freedom for each tetrahedron (which is greatest for the tetrahedron with four spins $`S=1`$). The curves for the entropy of the different tetrahedra therefore cross. This crossover from collective ground state to individual spin degrees of freedom takes place on a scale of temperatures of order of the exchange coupling constant $`J`$, and the entropy has a point of inflection for $`TJ/2`$. A more realistic parameterization of the exchange constants $`\{J_1,J_2,J_3\}J`$ modifies the details of the crossover but does not affect the high or low temperature limits.

Similarly, we can evaluate the specific heat of the system

$`c_V`$ $`=`$ $`{\displaystyle \frac{E^2E^2}{T^2}}`$ (13)
in terms of its the mean square energy

$`E^2`$ $`=`$ $`{\displaystyle \frac{1}{Z}}{\displaystyle \underset{n}{}}E_n^2e^{\frac{E_n}{T}}`$ (14)
Results are shown for the same set of tetrahedra in figure (2). Once again, for purposes of comparison, all exchange constants have been set equal to $`J`$.

The heat capacity of the tetrahedra at temperatures $`TJ`$ vanishes since the first excitation energy of the tetrahedron occurs at finite energy $`E_1J`$. The heat capacity is peaked for $`TJ/2`$, where the entropy has its point of inflection, and tends to zero at high temperatures as the entropy of the individual spins in the tetrahedron are saturated. For temperatures $`T>J`$, where individual spins predominate, the heat capacity is greatest for the tetrahedron with four large spins, since it has the greatest number of degrees of freedom.

#### 2.2.3 Magnetic susceptibility

The magnetization of the tetrahedron in the presence of a magnetic field is given by

$`M`$ $`=`$ $`{\displaystyle \frac{1}{Z}}{\displaystyle \underset{\mathrm{\Omega }\sigma \mathrm{\Sigma }}{}}g(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })\mathrm{exp}\left({\displaystyle \frac{E(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })}{T}}\right)`$ (15)
$`\times \mathrm{\Omega }F_\mathrm{\Omega }\left({\displaystyle \frac{h\mathrm{\Omega }}{T}}\right)B_\mathrm{\Omega }\left({\displaystyle \frac{h\mathrm{\Omega }}{T}}\right)`$
where $`B_\mathrm{\Omega }(x)`$ is the Brillouin function

$`B_\mathrm{\Omega }\left(x\right)`$ $`=`$ $`{\displaystyle \frac{(2\mathrm{\Omega }+1)}{2\mathrm{\Omega }}}\mathrm{coth}\left({\displaystyle \frac{(2\mathrm{\Omega }+1)x}{2\mathrm{\Omega }}}\right)`$ (16)
$`{\displaystyle \frac{1}{2\mathrm{\Omega }}}\mathrm{coth}\left({\displaystyle \frac{x}{2\mathrm{\Omega }}}\right)`$
We define the susceptibility per site of the tetrahedron by

$`\chi ^{𝒯et}(T)`$ $`=`$ $`{\displaystyle \frac{1}{4}}{\displaystyle \frac{M}{h}}{\displaystyle \frac{1}{4}}{\displaystyle \frac{M}{h}}`$ (17)
which in the limit of small $`h/T`$, gives

$`\chi ^{𝒯et}(T)`$ $`=`$ $`{\displaystyle \frac{1}{12T}}{\displaystyle \frac{1}{Z}}{\displaystyle \underset{\mathrm{\Omega }\sigma \mathrm{\Sigma }}{}}g(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })`$ (18)
$`\times \mathrm{\Omega }(\mathrm{\Omega }+1)(2\mathrm{\Omega }+1)`$
$`\times \mathrm{exp}\left({\displaystyle \frac{E(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })}{T}}\right)`$
where, to the same level of approximation

$`Z`$ $``$ $`{\displaystyle \underset{\mathrm{\Omega }\sigma \mathrm{\Sigma }}{}}g(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })(2\mathrm{\Omega }+1)`$ (19)
$`\times \mathrm{exp}\left({\displaystyle \frac{E(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })}{T}}\right)`$
Results for the susceptibility of the five different tetrahedra are shown in figure (5). Further details of two mixed spin tetrahedra are shown in figures (6) and (7). Once again, in order to simplify comparisons, all exchange constants have been set equal to $`J`$.

In the limit where $`T/J\mathrm{}`$ we must recover a Curie–Weiss susceptibility

$`\chi ^{𝒯et}(T\mathrm{}){\displaystyle \frac{C}{T+\theta }}`$ (20)
where the coefficient $`C`$ represents the contribution of an individual spin to the susceptibility and $`\theta `$ is the Curie temperature associated with interactions between spins within the same tetrahedron. In practice the crossover to this high temperature regime occurs for $`T5J`$.

The value of $`C`$ is given by $`C_S=S(S+1)/3`$ only when the tetrahedral subsystem consists entirely of spin $`S`$ local moments. For the mixed spin case, it is an average of the different $`C_S`$’s of the different spins within the tetrahedron. In general it can be written as

$`C`$ $`=`$ $`{\displaystyle \frac{1}{12}}{\displaystyle \frac{N_1}{N_0}}`$ (21)
where

$`N_0`$ $`=`$ $`{\displaystyle \underset{\mathrm{\Omega }\sigma \mathrm{\Sigma }}{}}g(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })(2\mathrm{\Omega }+1)`$ (22)
is the total number of states of the system and

$`N_1`$ $`=`$ $`{\displaystyle \underset{\mathrm{\Omega }\sigma \mathrm{\Sigma }}{}}g(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })(2\mathrm{\Omega }+1)\mathrm{\Omega }(\mathrm{\Omega }+1)`$ (23)
is a number determined by the degeneracy $`g(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })`$ of the states of the mixed spin tetrahedron.

Similarly, for a tetrahedron with a single size of spin, the Curie temperature $`\theta `$ associated with interaction between spins can be written $`\theta _S=z_0JS(S+1)`$ where $`z_0=3`$ is the number of neighbouring spins within the same tetrahedron. In the mixed spin case, this generalizes to

$`\theta `$ $`=`$ $`{\displaystyle \frac{J_\mathrm{\Omega }}{2}}\left({\displaystyle \frac{N_2}{N_1}}{\displaystyle \frac{N_1}{N_0}}\right)`$ (24)
$`+{\displaystyle \frac{J_\sigma }{2}}\left({\displaystyle \frac{N_2^\sigma }{N_1}}{\displaystyle \frac{N_1^\sigma }{N_0}}\right)`$
$`+{\displaystyle \frac{J_\mathrm{\Sigma }}{2}}\left({\displaystyle \frac{N_2^\mathrm{\Sigma }}{N_1}}{\displaystyle \frac{N_1^\mathrm{\Sigma }}{N_0}}\right)`$
where the various numerical factors are given by

$`N_1^\sigma `$ $`=`$ $`{\displaystyle \underset{\mathrm{\Omega }\sigma \mathrm{\Sigma }}{}}g(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })(2\mathrm{\Omega }+1)\sigma (\sigma +1)`$ (25)
$`N_1^\mathrm{\Sigma }`$ $`=`$ $`{\displaystyle \underset{\mathrm{\Omega }\sigma \mathrm{\Sigma }}{}}g(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })(2\mathrm{\Omega }+1)\mathrm{\Sigma }(\mathrm{\Sigma }+1)`$ (26)
$`N_2`$ $`=`$ $`{\displaystyle \underset{\mathrm{\Omega }\sigma \mathrm{\Sigma }}{}}g(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })(2\mathrm{\Omega }+1)\mathrm{\Omega }^2(\mathrm{\Omega }+1)^2`$ (27)
$`N_2^\sigma `$ $`=`$ $`{\displaystyle \underset{\mathrm{\Omega }\sigma \mathrm{\Sigma }}{}}g(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })(2\mathrm{\Omega }+1)\mathrm{\Omega }(\mathrm{\Omega }+1)`$ (28)
$`\times \sigma (\sigma +1)`$
$`N_2^\mathrm{\Sigma }`$ $`=`$ $`{\displaystyle \underset{\mathrm{\Omega }\sigma \mathrm{\Sigma }}{}}g(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })(2\mathrm{\Omega }+1)\mathrm{\Omega }(\mathrm{\Omega }+1)`$ (29)
$`\times \mathrm{\Sigma }(\mathrm{\Sigma }+1)`$
Values of the coefficient $`C`$ and the Curie temperature $`\theta `$ for different mixed spin tetrahedra are given in table (1). As a compact notation we refer to a tetrahedron with one spin one and three spin half moments as $`(1,1/2,1/2,1/2)`$, etc. The related numerical coefficients, and degeneracy factors are listed in an Appendix. Mean field corrections to $`\theta `$ will be discussed below.

At low temperatures $`TJ`$ the behaviour of the susceptibility depends on the spin of the ground state of the tetrahedron. The tetrahedra with an even number of spin $`S=1`$ moments have singlet ground states, with exponentially activated magnetic susceptibility (see figure (7)). At intermediate temperatures $`TJ`$ the susceptibility for these systems is strongly peaked. The tetrahedra with an odd number of spin $`S=1`$ moments (see figure (6)) have a susceptibility diverging as $`1/4\times 3/4T`$ for $`T0`$. At intermediate temperatures the susceptibilities of these tetrahedra cross over smoothly to the high temperature Curie–Weiss law.

### 2.3 Mean Field Theory

As suggested by Garciá–Adena and Huber huber , we can construct a mean field theory for the Heisenberg model on a pyrochlore lattice by considering each spin within a tetrahedron on the $`A`$ sublattice to feel only the average effect of interactions with spins in other tetrahedra. Where the groundstate of each tetrahedron is assumed to be a spin singlet, for example in the three integer total spin cases considered above, the different tetrahedra interact with one another only when a magnetic field is applied. In this case, the effective field felt by any given spin is reduced by its AF interaction with the induced magnetization of neighbouring tetrahedra, and the susceptibility of the system is accordingly modified to

$`\chi ^F(T)`$ $`=`$ $`{\displaystyle \frac{\chi ^{𝒯et}(T)}{1+z_{eff}J_{eff}\chi ^{𝒯et}(T)}}`$ (30)
where $`z_{eff}`$ is the number of neighbouring spins in different tetrahedra, and $`J_{eff}`$ is the effective exchange interaction for the “missing” bonds of the B sublattice. In theory, for a single spin system with a single type of spin and only nearest neighbour interactions $`z_{eff}=z_0=3`$ and $`J_{eff}=J`$. But in practice, even for systems with only one type of spin, when it comes to comparison with experiment, the product $`z_{eff}J_{eff}`$ is probably best regarded as an adjustable parameter huber .

The new mean field Curie temperature is related to the Curie temperature of an isolated tetrahedron by

$`\theta _F`$ $`=`$ $`\theta +z_{eff}J_{eff}C`$ (31)
The coefficient $`C`$ of the high temperature susceptibility is of course independent of interaction and so unchanged.

For simplicity, we have limited our discussion here to the case of tetrahedra with singlet groundstates, where the generalization of the theory presented by huber  is most straightforward. We note, however, that the tetragonal mean field theory can also be generalized to the tetrahedra with a net spin in the groundstate, by assuming that tetrahedra on the A and B sublattices order anti–parallel to one another. This leads to an additional crossover at low temperatures when the Néel order of the tetrahedra melts, which will be discussed elsewhere.

Results for the mean field susceptibilities of different tetrahedra are shown in figure (7). For AF exchange interactions as defined above, the mean field corrections lead to an overall suppression of the susceptibility, which is reflected in the increase of the Curie temperature calculated above. The tetrahedra with an even number of spin $`S=1`$ moments still show a peak in their susceptibility at $`TJ`$, but this is now a less pronounced maximum.

In the examples above we have set all the exchange constants $`\{J_1,J_2,J_3,J_{eff}\}=J`$. In figure (8) we illustrate the effect of relaxing this constraint on the magnetic susceptibility of an individual tetrahedron with two spin $`S=1`$ moments, and on the mean field theory for a lattice of such tetrahedra. Lowering the coupling between the two spin $`S=1/2`$ moments to $`J_1=J/3`$ while increasing that between the spin $`S=1`$ moments to $`J_2=2J`$ leads to a sharper peak in the susceptibility at lower temperatures, as more excitations become accessible at low temperatures.

However, since the high temperature susceptibility is of Curie law form in either case, these modifications are pronounced only on a scale of $`TJ2J`$. From table (1) we see that while the low energy scale $`J_1`$ is important for the low temperature susceptibility, the Curie temperature of the tetrahedron is extremely insensitive to change in $`J_1`$. In the example plotted, the mean field coupling $`J_{eff}`$ has been adjusted so as to compensate for the new values of $`J_1`$ and $`J_3`$, giving the same Curie temperature and therefore the same high temperature susceptibility. In practice the two models become indistinguishable for $`T>5J`$. This means that a representative average “$`J`$” can be extracted from knowledge of the high temperature susceptibility of a system described by this model.

It is also interesting to consider the case of a lattice of such tetrahedra which is modified by the inclusion of a low density of “impurity” tetrahedra with greater (or lesser) total spin. To make this concrete, let us suppose that on average each tetrahedron contains two spin $`S=1`$ and two spin $`S=1/2`$ moments, but that in some fraction $`\alpha /2`$ of tetrahedra, there are in fact three spin $`S=1`$ moments, and in an equal number three spin $`S=1/2`$ moments. Then the mean field susceptibility is modified to

$`\chi ^{𝒯et}(\alpha ,T)=\alpha \chi _{(11\frac{1}{2}\frac{1}{2})}^{𝒯et}(T)`$
$`+{\displaystyle \frac{\alpha }{2}}\left[\chi _{(111\frac{1}{2})}^{𝒯et}(T)+\chi _{(1\frac{1}{2}\frac{1}{2}\frac{1}{2})}^{𝒯et}(T)\right]`$ (32)
Results are shown for $`J_1=J_2=J_3=J_{eff}=J`$ and a range of values of $`\alpha `$ in figure (9). At high temperatures the system must show its “average” character in a well defined Curie law, and the redistribution of moments between different tetrahedra is irrelevant. In fact we do not even need to consider the temperatures $`T>5J`$ for which the Curie law is valid — for temperatures $`T>J/2`$ the increased susceptibility of the tetrahedra with three spin $`S=1`$ moments exactly cancels the reduced susceptibility of the tetrahedra with three spin $`S=1/2`$ moments and all results collapse onto the curve for $`\alpha =0`$. At lower temperatures the presence of the tetrahedra with a net groundstate spin leads to an upturn in the susceptibility. This becomes steadily more pronounced as $`\alpha 1`$, although the mean field theory cannot be relied upon in this limit.

Further generalizations of the meanfield theory introduced in huber  for geometrically frustrated magnets with a single type of spin have been given in angel4 ; angel5 ; angel6 .

## 3 Magnetic susceptibility of LiV2O4

LiV2O4 is the first $`d`$–electron system to exhibit true “heavy Fermion”, i. e. Pauli paramagnetism and (approximately) linear specific heat at low temperature, both with strongly enhanced coefficients, but with a Wilson ratio W$``$1.7 LiV2O4wilson ). The Fermi energy lies in the vanadium t2g $`d`$ electron bands, which are in total half filled, giving an average of $`1.5`$ $`d`$ electrons per vanadium lattice site. A presumed strong Hund’s rule coupling implies that in an atomic basis, each site possesses either a spin S=1/2 or spin S=1 moment, according to whether one or two d electrons are found on that site.

At very low temperatures the resistivity of LiV2O4 increases as $`T^2`$ LiV2O4resistivity , and the Nuclear relaxation rate obeys the Korringa law $`1/T_1T=const`$, as would be expected of a Fermi liquid with well defined quasi–particles LiV2O4nmr . However this behaviour breaks down at about 4 K, and LiV2O4 is a poor conductor, with low temperature resistivity intermediate between that of a good metal (Ag, Cu) and that of an intrinsic semi–conductor (Si,Ga). In addition, the entropy associated with the low energy electronic excitations of the system is very large. An estimate made by integrating the heat capacity (after appropriate background subtractions for phonon and impurity contributions) gives approximately $`0.5k_B\mathrm{log}2`$ per site at 50 K LiV2O4resistivity . This value is much greater than that for any other $`d`$–electron system, and should be compared with the maximum entropy per site of $`k_B\mathrm{log}2`$ for a single spin S=1/2 degree of freedom. If we interpret the low temperature heavy Fermion behaviour of LiV2O4 naively in terms of an enhanced mass, electronic quasi–particles are approximately as massive as muons. Bandstructure calculations, on the other hand, suggest a relatively small mass correction and underestimate the specific coefficient $`\gamma `$ by a factor of 25 LiV2O4lda ; LiV2O4twoelectron .

At about $`20K`$, the electronic physics of LiV2O4 undergoes marked change, visible in measurements of resistivity, heat capacity, susceptibility and Hall coefficient LiV2O4resistivity . This crossover has sometimes been identified with the coherence temperature for an s–f heavy Fermion system, and a number of authors have suggested a minimal Kondo lattice model for LiV2O4 in which two–thirds of the d–electrons play the role of local moments (a single spin S=1/2 per site), and the remaining third are itinerant. Various mechanisms have been proposed to justify treating subsets of the vanadium t2g $`d`$ electrons on a different footing, and hints of local moment physics for d electrons are even seen in some band structure calculations LiV2O4twoelectron , but no real sign of Kondo physics (e. g. logerythmic corrections to resistivity) are seen immediately above the “transition” at 20 K.

The magnetic susceptibility of LiV2O4 displays a number of interesting features over a wide range of temperatures. At low temperatures (T $`<`$ 40 K) it exhibits a weakly temperature dependent Pauli paramagnetic susceptibility, but with a massively enhanced value of $`\chi 5\times 10^3`$ per mole vanadium. This crosses over smoothly to what has generally been interpreted as Curie law behaviour, but with different coefficients in different temperature ranges 100–500 K and 500–1000 K muhtar ; hiyakawa . Over the same wide range of temperatures the resistivity continues to increase slowly but monotonically, and comfortably exceeds the Mott–Regel limit LiV2O4resistivity .

In what follows we will make the approximation of treating LiV2O4 as an insulating Heisenberg system of magnetic moments on a pyrochlore lattice. This is not unreasonable, as the magnetic susceptibility of LiV2O4 varies on a scale typical of Heisenberg exchange integrals (10–100K), and not on the scale of the Hund’s rule coupling or d–electron bandwidths found from LDA calculations (both $`10^4`$K), and because the naive mean free path for electrons is of atomic proportions. Furthermore, the frustrated geometry of the pyrochlore lattice means that spin coherence lengths will also be small, so the tetrahedral mean field theory developed above can be expected to provide a reasonable starting point for discussing its magnetic susceptibility. In what follows we will consider three different scenarios for the magnetic physics of LiV2O4, using our simple model and the experimentally measured susceptibility to place constraints on each.

The theoretical predictions for magnetic susceptibility per spin given above can be related to the experimentally measured susceptibility in emu per mole vanadium (equivalently cm3 \[mol V\]-1) according to

$`\chi ^{exp}(T)`$ $`=`$ $`0.375g_L^2\chi ^{theory}(T)`$ (33)
where $`g_L2.0`$ is the Landé g–factor for the coupling of a magnetic field to the spin of a vanadium ion. We note that experimental susceptibilities are often quoted in emu mol-1, i. e. per it mole–formula–unit. One mole of LiV2O4 contains two vanadium ions.

### 3.1 First scenario - mixed valent local moments near to charge order.

The vanadium atoms in LiV2O4 occur in two valence states, d1 (V4+) and d2 (V3+). Both of these have an incomplete shell of d–electrons, and vanadium has a strong Hund’s first rule coupling, so both have a net magnetic moment — $`S=1/2`$ in the case of V4+, and $`S=1`$ in the case of V3+.

Another important fact is that LiV2O4 is close to charge order. This could be anticipated by analogy with other mixed valent transition metal spinels — for example those Ferrites which undergo a Verwey (charge ordering) transition. To explain this, Anderson invoked a “tetrahedron rule” requiring that charge balance be satisfied within each tetrahedron, i. e. , that each tetrahedron should have two of the high, and two of the low ionization states anderson . If all events violating the tetrahedron rule are neglected, the resulting state is a charge ordered magnetic insulator, with dynamics determined by the residual (antiferromagnetic) Heisenberg exchange integrals.

While LDA estimates suggest that the energy associated with Coulomb interaction between V3+ and V4+ ions on neighbouring sites is lower than the threshold for charge order yaresko , experimentally LiV2O4 does charge order under pressure chargeorder . It has therefore been suggested by Fulde et al.fulde  that the application of the tetrahedron rule to LiV2O4 provides a way of explaining its heavy Fermion behaviour at low temperatures.

The essential ingredient of this theory is the emergence of one–dimensional correlations between spins as a result of the tetrahedron rule. Since each tetrahedron has two spin one and two spin half moments, every vanadium atom must be connected to two vanadium atoms with same moment, one within its tetrahedron, and one in a neighbouring tetrahedron. This means that the lattice of tetrahedra can be divided into Heisenberg chains of spin half or spin one moments. These chains may close to form rings, with a minimum length of six spins. The remaining simplification is that the interaction between neighbouring chains is neglected, so that the spin one chains have (Haldane–) gapped excitations, while the spin half chains have low lying fermionic excitations with linear specific heat. These, and not the dressed electronic quasiparticles of the more familiar rare earth heavy Fermion compounds, are the heavy Fermions of Fulde’s theory.

Since this scenario for calculating the low temperature susceptibility of LiV2O4 is based on the tetrahedron rule, and treats LiV2O4 as an insulator, it is natural to extend it to higher temperatures using the tetragonal mean field for the theory described above. Figure 10 shows a mean field fit to the experimental susceptibility of LiV2O4 taken from LiV2O4chi , based on tetrahedra with two spin one and two spin half moments. The fit is excellent down to temperatures of order 20–30K, at which one might expect higher order correlation effects (for example the formation of chains and rings), and above all the fact that LiV2O4 is not an insulator, to become important.

Two adjustable parameters have been used for the fit, the Landé g–factor $`g_L`$ and a single representative Heisenberg exchange integral $`J=J_1=J_2=J_3=J_{eff}`$. The effective correlation number $`z_{eff}`$ is set equal to three. The parameters $`g_L`$ and $`J`$ are then uniquely determined by the Curie temperature $`\theta =47K`$ and coefficient $`C=0.46Kemu/molV`$ which can be extracted from the Curie law behaviour of the susceptibility on the range 100–400K. The fit below 100K then provides an independent test of the validity of the tetragonal mean field theory. As can be seen in the inset to Figure 10, the tetragonal mean field theory appears to be very successful, at least over the range of temperatures for which it can reasonably be applied.

It is tempting to identify the temperature $`TJ20K`$ at which both the model and experimental susceptibiliies have their maximum, and begin to diverge, as the scale for a crossover to a new low temperature state. It is almost certainly true that the inclusion of processes which violated the tetrahedron rule, i. e. the hopping of electrons between tetrahedra, would prevent the system from achieving the singlet groundstate which the mean field theory predicts, and might reasonably lead to the emergence of a HF state.

However, even above 40K, where the fit is very good, a number of important experimental facts remain unaddressed by this scenario. One is that the Landé g–factor extracted from the fit is really too low, $`g_L=1.6`$, as compared with the usual value of $`g_L=2.0`$ found for bulk Vanadium. The tetrahedral mean field theory also has too great an entropy, and therefore too great a heat capacity as compared with experimental estimates. But the most challenging observation is that published susceptibility data for temperatures of order 1000K appear to show a crossover to a different Curie law regime with $`C700Kemu/molV`$ and $`\theta 400K`$. It is this issue which we address in the following section.

### 3.2 Second scenario - two different local moment regimes.

Figure 11 shows the inverse magnetic susceptibility of LiV2O4 between 100 and 1100 K, as reported by Muhtar et al.muhtar  and Hayakawa et al.hiyakawa . Above 600K, and below 400K Curie law behaviour is seen in the sense that the inverse susceptibility can be approximated by a straight line with slope $`1/C`$ and intercept $`\theta `$. However the values of the Curie temperature $`\theta `$ and the the coefficient $`C`$ are quite different for the high and low temperature regimes.

In fact the value of the $`C`$ found at high temperatures corresponds quite well to that which would be expected for an equal mixture of spin half and spin one moments (V4+ and V3+ ions), assuming a Landé factor $`g_L=2.0`$, while the value of $`C`$ found at low temperatures is much closer to that which would be expected if each tetrahedral site had a spin half moment.

This has prompted the suggestion that the full spin moment of the $`V`$ atoms is seen only at high temperatures, while at lower temperatures this moment is partially “screened” by correlations between spins in such a way that only a net spin of one half remains at each V site (see e. g. piers ). The majority of theoretical attempts to explain heavy Fermion behaviour in LiV2O4 piers ; rice ; varma ; lacroix ; laad  take as a starting point a tetrahedral lattice of spin half moments (often identified with the A1g representation of the V d–electron states), and assign the remaining half an electron per site to an itinerant electron band (equivalently, Eg states). We will not attempt to review these theories here, but in the light of these models, it is clearly worth trying to obtain a “self consistent” fit to both the high and low temperature magnetic susceptibilities of LiV2O4 within the overall scenario of two local moment regimes.

Using the tetragonal mean field theory developed above, we therefore proceed as follows : we first (least squares) fit the high temperature (600–1000K) susceptibility assuming an equal mixture of spin one and spin half moments, using the two adjustable parameters $`J`$ and $`g_L`$, as described in the previous analysis. We obtain values of $`g_L=2.04`$ and $`J=119K`$ for data taken from Muhtar et al.muhtar  with a mean square error per point of $`\sigma =0.0028`$ emu/mol V, as recorded in Table 2. Similarly, for data taken from Hayakawa et al.hiyakawa  we obtain $`g_L=2.14`$, $`J=122K`$ and $`\sigma =0.0024`$ emu/mol V Then, using the value of the Landé g–factor $`g_L`$ obtained at high temperatures, we fit the low temperature susceptibility (100–400K). We do this assuming that each tetrahedral site has a localized spin half moment, and that the contribution of the remaining itinerant electrons can be lumped into a single paramagnetic constant $`\chi _0`$ so that

$`\chi (T)`$ $`=`$ $`\chi _0+\chi ^F(T)`$ (34)
where $`\chi ^F(T)`$ is the mean field susceptibility of the lattice of spin half lattice tetrahedra note . As fit parameters we use $`\chi _0`$ and $`J`$, the exchange integral between the local spin half moments. We obtain values $`\chi _0=0.18emu/molV`$ and $`J=25K`$ with an error $`\sigma =0.030`$ for data taken from Muhtar et al.muhtar  and $`\chi _0=0.12`$ emu/mol V, $`J=13K`$ and $`\sigma =0.047`$ emu/mol V for data taken from Hayakawa et al.hiyakawa .

In Figure 11 we plot the data described above, showing the high temperature fit with dashed and the low temperature fit with unbroken lines. Each fit is good, within its own domain of validity. The values of the fit parameters obtained from data taken from muhtar  and hiyakawa  are not quite the same, and the apparent variation in values of the Landé g–factor $`g_L`$ might be a cause for concern. However, as the fit parameters strongly depend on the how background contributions were subtracted from the experimental data, it is difficult to draw any strong conclusions about their precise values, and note the absolute values of susceptibility quoted for the heavy Fermion phase of LiV2O4 at very low temperatures also vary from group to group.

In the inset to Figure 11 we show fits to the low temperature susceptibility of LiV2O4 as measured by LiV2O4chi  on the range 40–400K, using a model susceptibility of the form Eqn. 34. As no high temperature data was available for this sample, we use both constrained (solid line) and unconstrained (dashed line) values of $`g_L`$. Values of the fit parameters are shown in Table 2. For the constrained fit a value of $`g_L=2.04`$ was taken from high temperature data for muhtar , using which values of $`\chi _0=0.26`$ emu/mol V and $`J=26.0`$ Kwere found, with a mean square error per point of $`\sigma =0.11`$ emu/mol V. The better fit was in fact obtained for the unconstrained (three parameter) fit, for which $`\chi _0=0`$ emu/mol V, $`J=33K`$ and $`g_L=2.3`$, and $`\sigma =0.052`$ emu/mol V.

To summarize, the assumption that LiV2O4 has two different local moment regimes as a function of temperature, leads to fits to its magnetic susceptibility which a) have physically parameters and b) have an error comparable to the uncertainty of the data. However, by splitting the data into different temperature regimes in this way we have not only assigned a physical meaning to the observed change in the slope of the inverse susceptibility, but also diminished what we learn from each fit — almost any data set could be fitted piecewise, but cutting it into small enough pieces. Most importantly, our mean field theory can tell us nothing about how such a crossover between different local moment regimes takes place, and this remains an important question for microscopic theories of LiV2O4 to address.

In the section below we consider a radically different, and admittedly speculative, way of understanding the magnetic susceptibility of LiV2O4 over the temperature range 100–1100K, prompted by experiments on Zn and Li doped samples.

### 3.3 Third scenario - powerlaw scaling.

LiV2O4 is by no means the only spinel oxide. Many different systems have been synthesized, and all possess the same geometric frustration, which leads to a complex interplay of spin, charge and orbital order, which may in turn be linked to lattice modes oleg . This is evident in the many different ground states which these systems achieve — some like ZnCr2O4 stabilizing spin order through a distortion of the lattice, others, like AlV2O4, achieving charge order through valence skipping. Crudely speaking, each material seeks a means of reducing the high entropy associated with its frustrated geometry by playing off different competing forms of order. In LiV2O4 the low temperature state is a heavy Fermi liquid, and it seems reasonable to believe that the system is a poor metal precisely because no one form of insulating order is achieved.

It is possible to dope LiV2O4 by substituting the Zn for Li to give Li1-xZnxV2O4 muhtar , or by substituting Ti for V to give LiTiyV2-yO4 hiyakawa . Zn is a magnetic impurity, and occupies the octahedral sites in the spinel. The inclusion of small concentrations of Zn forces LiV2O4 into a spin glass phase, with a spin glass temperature which vanishes as the number of Zn impurities tends to zero LiV2O4resistivity . The alternative “parent” compound Zn1V2O4 is an AF Mott insulator. Ti is non–magnetic, and occupies tetrahedral sites in the spinel. Small concentrations of Ti do not substantially alter the properties of LiV2O4, but at larger dopings it undergoes a metal insulator transition. LiTi2O4 is a conventional superconductor with $`T_c=13.7K`$. The Curie coefficient $`C`$ extracted from the high temperature susceptibilities of Li1-xZnxV2O4 and LiTiyV2-yO4 does appear to have the expected dependence on doping.

So LiV2O4 lies at a quantum critical point for a transition into a spin glass phase on doping, and is close to charge order on the application of pressure. It is therefore clear that there is quantum phase transition (probably, a line of critical points) close to the undoped, ambient pressure, ground state. What influence, if any, could this be expected to have ? Quantum phase transitions at zero temperature can manifest themselves at finite temperature through the power law scaling of response functions. Is there any evidence for scaling behaviour in LiV2O4 ?

We make the simple conjecture that the magnetic susceptibility of LiV2O4 might be described by a simple power law of the form

$`\chi (T)`$ $`=`$ $`A\left({\displaystyle \frac{T}{T_0}}\right)^\alpha `$ (35)
over a wide range of temperatures.

The magnetic susceptibility of LiV2O4 is shown plotted on a log–log scale in the inset to Figure 12. If the temperature dependence of the data were a simple power law, the data would lie on a straight line. In the case of a Curie law, this straight line would have a gradient of one.

A least squares fit to the susceptibility data reported by muhtar  over the full range of temperatures (i.e. 100–1100K) leads to an exponent $`\alpha =0.74`$, with a mean error per point of $`\sigma =0.038`$. In the case of the data reported by hiyakawa , fitting the full data set from 100–1000K, we find an exponent $`\alpha =0.80`$, and an error per point $`\sigma =0.053`$. The errors of these fits are not as good as those for the fits to Curie law behaviour at high temperatures, but no worse than those for the self consistent low temperature fits within the two local moment scenario. The fits are shown on a linear scale in Figure 12.

Existing evidence therefore does not rule out the possibility that, rather than exhibiting a crossover between two different local moment regimes, the magnetic susceptibility of LiV2O4 has a simple power law behaviour over a very wide range of temperatures. Such powerlaw scaling would eventually have to “saturate” in Curie law behaviour at very high temperatures, when correlations between moments can legitimately be ignored.

## 4 Conclusions

The magnetic susceptibility of the heavy Fermion spinel LiV2O4 is puzzeling, not only in the size of the paramagentic contribution found at low temperatures, but in the way in which this crosses over to local moment behaviour at high temperatures. We consider geomteric frustration to play an important role LiV2O4 and have addressed this issue by extending a recently introduced tetragonal mean field theory for a Heisenberg model on a pyrochlore lattice to allow for mixed valance.

Using this theory as a tool to make comparison with the experimentally measured magnetic susceptibility of LiV2O4, we have considered a number of different scenarios for the crossover from (roughly) temperature indpendant paramagnetism below 40 K to apparent Curie law behaviour at 1000K. We find that fits based on the tetragonal mean field thoery work well below 400K, for a wide range of parameter sets, suggesting that the geometry of the lattice plays an important role in determining the magnetic properties of LiV2O4. However not all of these fits yield physically reasonable values of the Landé g–factor and so the low temperature susceptibility alone cannot uniquely constrain the model used.

Considering the susceptibility from 100-1100K, we find that fits based on the assumption of two different local moment regimes, and fits based on the ansatz of power law scaling, both provide a reasonable account of the data. This leads us to speculate that instability of LiV2O4 against a spin glass state (on doping), and a charge ordered state (under pressure) manifests itself a the non–analytic behaviour of the magnetic susceptibility.

Further analysis of theory and experiment is needed to distinguish between these scenarios.

Acknowledgments.

It is our pleasure to acknowledge the suggestions and encouragement of Peter Fulde, together with helpful conversations with David Huber, Sinchiro Kondo, Hide Takagi and Victor Yushanghi. We would also like thank Martin Albrecht for a careful reading of the manuscript.

This work was supported under the visitors program of MPI–PKS.

## Appendix A Degeneracy of a state with total spin $`\mathrm{\Omega }`$

The problem of how to find the degeneracy of a state with total spin $`\mathrm{\Omega }NS`$ of a system of $`n`$ spins of length $`S`$ was solved by Van Vleck vanvleck . Here we review his derivation, which may then be generalized easily to a system of mixed spin.

We first consider the simpler problem of finding $`g^z(M)`$, the number of states of the system with $`z`$–component of total spin $`\mathrm{\Omega }^z=M`$. By simple combinatorics, this is given by the coefficient of $`x^M`$ in the polynomial

$`(x^S+x^{S1}+\mathrm{}+x^S)^n`$ (36)
The first few terms in this series are easy to calculate and have obvious physical significance. They also demonstrate the pattern for finding further terms

$`x^{nS}`$ $``$ $`(x^S)^n1`$ (37)
$`x^{(n1)S}`$ $``$ $`(x^S)^{(n1)}.1n`$ (38)
$`x^{(n1)S}`$ $``$ $`(x^S)^{(n2)}\mathrm{.1.1}+(x^S)^{(n1)}.(x^S)^{(n1)}`$ (39)
$``$ $`{\displaystyle \frac{n!}{(n2)!2!}}+{\displaystyle \frac{n!}{(n1)!1!}}`$
If we consider instead a system of $`n_1`$ spins of size $`S_1`$ and $`n_1`$ spins of size $`S_2`$ the polynomial in question becomes

$`(x^{S_1}+x^{S_11}+\mathrm{}+x^{S_1})^{n_1}`$
$`\times (x^{S_2}+x^{S_21}+\mathrm{}+x^{S_2})^{n_2}`$ (40)
For the purposes of calculating the partition function of a tetrahedron what we need is $`g(\mathrm{\Omega })`$, the number of possible states with total spin $`\mathrm{\Omega }`$, and not $`g^z(M)`$, the number of states with $`\mathrm{\Omega }^z=M`$. We find $`g(\mathrm{\Omega })`$ by setting up a difference equation. The number of possible states $`g^z(M)`$ with magnetization $`M>0`$ must increase with decreasing $`M`$, since all states with total spin $`\mathrm{\Omega }M`$ contribute to $`g^z(M)`$. It follows immediately that the required degeneracy $`g(\mathrm{\Omega })`$ is just the rate of change of $`g^z(M)`$ for $`M=\mathrm{\Omega }`$, i. e.

$`g(\mathrm{\Omega })`$ $`=`$ $`g^z(\mathrm{\Omega })g^z(\mathrm{\Omega }+1)`$ (41)
This generalizes directly to the case of a mixed spin system.

## Appendix B Degeneracies $`g(\mathrm{\Omega },\sigma ,\mathrm{\Sigma })`$


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# 1 Introduction

## 1 Introduction

Thanks to AdS/CFT and M(atrix) theory, we have reasonable non-perturbative formulations of quantum gravity in backgrounds with negative or vanishing cosmological constant . A natural next step is to study backgrounds with positive cosmological constant. However, despite considerable effort, our understanding of de Sitter space is quite limited. In part this is due to the difficulty of finding de Sitter solutions to string theory. But in part this is also due to the fact that a number of conceptual issues remain to be understood. Perhaps the foremost conceptual issue is to understand the entropy of de Sitter space.

Our study of de Sitter space will be based on the dS/CFT correspondence ; for other relevant work see . We will propose an understanding of de Sitter entropy in this context. We are motivated by the idea that de Sitter entropy can be understood as entropy of entanglement evaluated on Cauchy surfaces in the bulk of de Sitter space. In the dual CFT, we will argue that de Sitter entropy can be understood as “mutual entropy” – a sort of Euclidean entropy of entanglement. We will also point out some connections between physics in de Sitter and AdS spaces. It is natural to expect some connections, since the de Sitter metric can be obtained by an analytic continuation from AdS. Indeed this continuation may help to explain why both de Sitter and AdS are dual to CFT’s.

An outline of this paper is as follows. In section 2 we review some basic properties of de Sitter space and the dS/CFT correspondence. In section 3 we present our interpretation of de Sitter entropy in terms of mutual entropy in the CFT. In section 4 we discuss the analytic continuation from AdS to de Sitter space, and use this to gain insight into the dS/CFT correspondence. In section 5 we present an alternate interpretation of the entropy, based on the continuation from AdS, which is appropriate to static coordinates. In section 6 we discuss the entropy bounds arising from unitary time evolution.

## 2 de Sitter / CFT duality

We begin by recalling some properties of de Sitter space. $`(d+1)`$-dimensional de Sitter space $`dS_{d+1}`$ is the hyperboloid

$$(X^0)^2+(X^1)^2+\mathrm{}+(X^{d+1})^2=\mathrm{}^2$$
(1)
inside $`^{d+1,1}`$, where $`\mathrm{}`$ is the de Sitter radius. $`dS_{d+1}`$ inherits its isometry group $`SO(d+1,1)`$ from this embedding. This group is also the conformal group in $`d`$ Euclidean dimensions, which motivates the dS/CFT conjecture: the observables of quantum gravity in de Sitter space can be obtained from a Euclidean conformal field theory in one less dimension. The CFT may well be non-unitary , although as we shall see it seems to have many of the properties of a unitary CFT.

The Penrose diagram for de Sitter space is shown in Fig. 1. A comoving observer can only interact with a finite region of the spacetime. For an observer at the south pole, this region is the right triangle in Fig. 1. This triangle can be described using the static metric

$$ds^2=\left(1\frac{r^2}{\mathrm{}^2}\right)dt^2+\left(1\frac{r^2}{\mathrm{}^2}\right)^1dr^2+r^2d\mathrm{\Omega }_{d1}^2.$$
(2)
The observer is located at $`r=0`$, while the horizon is the sphere at $`r=\mathrm{}`$. The horizon has a temperature $`T=1/2\pi \mathrm{}`$, while the entropy is given by the standard expression

$$S=\frac{\mathrm{area}}{4G}=\frac{\mathrm{vol}(S^{d1})\mathrm{}^{d1}}{4G}.$$
(3)
We will also use planar coordinates, which cover the bottom and right triangles in Fig. 1. The metric is

$$ds^2=\frac{\mathrm{}^2}{\eta ^2}\left(d\eta ^2+dx^idx^i\right).$$
(4)
These coordinates parameterize the de Sitter hyperboloid (1) by setting

$`X^0`$ $`=`$ $`{\displaystyle \frac{\eta }{2}}{\displaystyle \frac{\mathrm{}^2}{2\eta }}{\displaystyle \frac{1}{2\eta }}x^ix^i`$ (5)
$`X^i`$ $`=`$ $`\mathrm{}x^i/\eta `$
$`X^{d+1}`$ $`=`$ $`{\displaystyle \frac{\eta }{2}}+{\displaystyle \frac{\mathrm{}^2}{2\eta }}{\displaystyle \frac{1}{2\eta }}x^ix^i.`$
The observer is located at $`x^i=0`$, while the past horizon is located at $`X^0+X^{d+1}=0`$, or equivalently at

$$x^ix^i=\eta ^2.$$
(6)
That is, in the planar coordinate system, the cosmological horizon is a sphere of radius $`\eta `$.

We now discuss entropy bounds in planar coordinates. At time $`\eta `$, consider a spatial ball of arbitrary radius $`x^ix^iR^2`$. Following Bousso’s formulation of the holographic principle , the entropy contained in this ball is bounded by the entropy on the contracting light-sheet shown in Fig. 2, which in turn is bounded by

$$S=\frac{\text{surface area of ball}}{4G}=\frac{\mathrm{vol}(S^{d1})}{4G}\left(\frac{\mathrm{}R}{\eta }\right)^{d1}.$$
(7)
When $`R=\eta `$, this reproduces the entropy of de Sitter space (3).

Planar coordinates are particularly convenient for discussing dS/CFT duality . We take the continuum Euclidean CFT to live at past infinity ($`\eta =0`$), on the space parameterized by $`x^i`$. We identify the de Sitter isometry group with the group of conformal transformations of the CFT. For example, the de Sitter metric is invariant under

$$\eta \lambda \eta x^i\lambda x^i.$$
(8)
This isometry of de Sitter space corresponds to a dilation of the CFT, $`x^i\lambda x^i`$. The de Sitter invariant vacuum state of the gravity theory should correspond to the $`SO(d+1,1)`$-invariant ground state of the CFT.

The de Sitter time coordinate $`\eta `$ arises holographically, and is not manifest in the CFT. To understand its significance, we use the UV/IR correspondence. This states that an object at time $`\eta `$ in de Sitter space corresponds to an excitation of scale size

$$|\delta x|=\eta $$
(9)
in the CFT. This is the de Sitter analog of the UV/IR relation familiar in AdS/CFT duality .

Since objects on a constant-time hypersurface have a finite scale size in the CFT, we can encode them in a CFT with a short-distance cutoff. We will discuss the cutoff procedure in more detail in section 3, but the most straightforward procedure is to imagine that the CFT is put on a Euclidean lattice with lattice spacing $`a`$. This regulated CFT contains all the degrees of freedom necessary to describe the hypersurface $`\eta =a`$ in de Sitter space.

## 3 de Sitter entropy in planar coordinates

From the point of view of bulk quantum gravity, it seems natural to associate an entropy with de Sitter space. This can be seen as follows. In the planar coordinate system (4), consider a fixed-time hypersurface $`\eta =\mathrm{const}`$. This is a Cauchy surface. But an observer located at the south pole can only interact with those degrees of freedom which are located on a part of this hypersurface, the part inside the cosmological horizon. Even if empty de Sitter space is associated with a pure state on this Cauchy surface, physics inside the horizon would have to be described in terms of a density matrix. It seems natural to identify the entropy of de Sitter space (3) with the entropy of this density matrix. That is, from the point of view of bulk quantum gravity, we would like to understand de Sitter entropy as arising from entropy of entanglement .

More generally, the holographic bound (7) allows us to associate an entropy with a ball of arbitrary radius $`x^ix^iR^2`$ on the hypersurface $`\eta =\mathrm{const}`$. This generalization will turn out to be very useful for us. The two entropies (3) and (7) are quite distinct and should not be confused. The cosmological entropy (3) is an intrinsic property of de Sitter space, arising from its global causal structure, and limits the number of degrees of freedom that any observer can interact with. The holographic bound (7), on the other hand, refers (for $`R>\mathrm{}`$) to degrees of freedom that are outside the cosmological horizon. An observer at the south pole will eventually be able to see these degrees of freedom, but can never influence them (see Fig. 2). The two notions of entropy coincide if one sets $`R=\eta `$, so that the surface of the ball coincides with the cosmological horizon.

We will assume that the holographic bound (7) is meaningful, and ask what it corresponds to in the CFT. The CFT lives on a space parameterized by $`x^i`$. Physics on the hypersurface $`\eta =\mathrm{const}.`$ is described by a CFT with a short-distance cutoff $`\delta x=\eta `$. We will discuss the cutoff in more detail below, but for now imagine putting the CFT on a Euclidean lattice with lattice spacing equal to $`\eta `$. We also assume that the CFT has a Lagrangian description, so that it can be understood in terms of degrees of freedom $`\varphi _{i,n}`$. Here $`i`$ labels the various lattice sites, and $`n`$ labels the degrees of freedom at each site. These degrees of freedom will fluctuate according to a probability distribution $`P(\varphi )=\frac{1}{Z}e^{S(\varphi )}`$, where $`S`$ is the Euclidean action.111It is not clear whether this is the correct framework, since the CFT which is dual to de Sitter space might be non-unitary.

We are interested in the region $`x^ix^iR^2`$ of the hypersurface $`\eta =\mathrm{const}`$. It seems natural to expect that this region of the bulk spacetime is holographically encoded in a finite region of the cutoff CFT, namely a ball $`x^ix^iR^2`$. Note that the region inside the cosmological horizon should be encoded in a single lattice site, see (6).

Our proposal is that the entropy (7) associated with regions of de Sitter space can be understood as arising from correlations between CFT degrees of freedom located on opposite sides of the sphere $`x^ix^i=R^2`$. These correlations can be quantified in terms of “mutual entropy,” a concept which we will define more precisely momentarily. Mutual entropy can be thought of as a Euclidean analog of entropy of entanglement. Stated more precisely, our proposal is that entropy of entanglement in the bulk of de Sitter space is dual (in the sense of the dS/CFT correspondence) to mutual entropy in the CFT.

This gives rise to a rather attractive picture of time evolution. From the bulk de Sitter point of view, as time evolves new degrees of freedom can flow in through the past cosmological horizon. Nonetheless the total entropy inside the horizon remains constant. From the CFT point of view the region inside the horizon corresponds to a single lattice site, and time evolution corresponds to a block-spin transformation. As time (RG parameter) evolves, the single lattice site corresponds to a larger and larger region of the CFT spacetime. Nonetheless the total entropy associated with the site remains constant. We also get an amusing picture of what an observer means in the Euclidean CFT: an inertial observer in de Sitter space sits on a single lattice site of the CFT.

### 3.1 Mutual entropy

Consider a collection of random variables, which we separate into two sets of degrees of freedom $`X`$ and $`Y`$. We will have in mind that we can measure $`X`$ but are unable to observe $`Y`$. From the joint probability distribution $`P(X,Y)`$ we can construct probability distributions for $`X`$ and $`Y`$.

$`P(X)`$ $`=`$ $`{\displaystyle 𝑑YP(X,Y)}`$
$`P(Y)`$ $`=`$ $`{\displaystyle 𝑑XP(X,Y)}`$
Even if we could observe both $`X`$ and $`Y`$ we would have some lack of a priori information due to the fact that $`X`$ and $`Y`$ fluctuate. This lack of information can be measured by the entropy222If a random variable takes on discrete values, one can define entropy by $`H=_kP_k\mathrm{log}P_k`$. In the continuum limit $`P_kP(x)dx`$ and the entropy diverges. As usual we define the entropy of a continuous distribution by discarding this divergence.

$$H_{XY}=𝑑X𝑑YP(X,Y)\mathrm{log}P(X,Y).$$

Likewise we can associate an entropy

$$H_X=𝑑XP(X)\mathrm{log}P(X)$$

with the fluctuations in $`X`$, and an entropy

$$H_Y=𝑑YP(Y)\mathrm{log}P(Y)$$

with the fluctuations in $`Y`$. Now suppose that we can only measure $`X`$. Restricting to these degrees of freedom leads to an increase in the entropy, due to the fact that we are not able to observe correlations between $`X`$ and $`Y`$. This increase can be quantified by defining the mutual entropy (also known as mutual information)

$$I_{XY}=H_X+H_YH_{XY}.$$
(10)
Note that mutual information, since it involves entropy differences, is free from the divergences mentioned in2.

Mutual entropy is a familiar concept in information theory . It satisfies a number of properties,

* $`I_{XY}0`$, with equality iff $`X`$ and $`Y`$ are statistically independent (that is, iff $`P(X,Y)=P(X)P(Y)`$).
* For discrete random variables

$$I_{XY}\mathrm{min}(H_X,H_Y)$$
(11)
with equality iff $`X`$ and $`Y`$ are perfectly correlated (that is, iff the value of $`X`$ uniquely determines the value of $`Y`$, and visa versa).

### 3.2 Mutual entropy in quantum field theory

In this section we study mutual entropy in the context of Euclidean quantum field theory. Consider a quantum field which evolves from an initial field eigenstate $`|q_i`$ at time $`\tau _i`$ to a final eigenstate $`|q_f`$ at time $`\tau _f`$. This is described by the configuration space path integral

$$Z=q_f,\tau _f|q_i,\tau _i=\underset{\genfrac{}{}{0pt}{}{\varphi \left(\tau _i\right)=q_i}{\varphi (\tau _f)=q_f}}{}𝒟\varphi e^S.$$

Cutting open the path integral at some intermediate time $`\tau `$, one has

$$Z=𝑑qq_f,\tau _f|q,\tau q,\tau |q_i,\tau _i$$

so the probability distribution for $`q`$ is

$$P(q)=\frac{1}{Z}q_f,\tau _f|q,\tau q,\tau |q_i,\tau _i.$$

Now let us separate the field into

$`X`$ $`=`$ $`\{\text{degrees of freedom between }\tau _i\text{ and }\tau \}`$
$`Y`$ $`=`$ $`\{\text{degrees of freedom between }\tau \text{ and }\tau _f\}.`$
In a continuum field theory it doesn’t matter whether we regard $`q`$ as belonging to $`X`$ or $`Y`$. The joint probability distribution for these degrees of freedom is

$$P(X,Y)=\frac{1}{Z}e^{S(X,Y)}$$

with an associated entropy

$$H_{XY}=𝒟X𝒟YP(X,Y)\mathrm{log}P(X,Y)=\mathrm{log}Z+S(X,Y).$$

The probability distribution for $`X`$ is

$$P(X)=𝒟YP(X,Y)=\frac{1}{Z}e^{S(X)}q,\tau |q_i,\tau _i,$$

where we have regarded $`q`$ as belonging to the set $`X`$, and have made use of the locality axiom $`S(X,Y)=S(X)+S(Y)`$. The entropy associated with $`X`$ is then

$`H_X`$ $`=`$ $`{\displaystyle 𝒟XP(X)\mathrm{log}P(X)}`$
$`=`$ $`{\displaystyle 𝑑qP(q)\mathrm{log}\left(\frac{1}{Z}q,\tau |q_i,\tau _i\right)}+{\displaystyle 𝒟X𝒟YP(X,Y)S(X)}.`$
Likewise the entropy for $`Y`$ is

$$H_Y=𝑑qP(q)\mathrm{log}\left(\frac{1}{Z}q_f,\tau _f|q,\tau \right)+𝒟X𝒟YP(X,Y)S(Y),$$

where now we’re regarding $`q`$ as belonging to the set $`Y`$. Putting these results together, the mutual entropy is given by

$$I_{XY}=𝑑qP(q)\mathrm{log}P(q).$$
(12)
In this derivation we have implicitly used a configuration-space path integral, so we take the probability distribution appearing in (12) to be determined by the wavefunction of the system written in configuration space.

We will be most interested in the limit $`\tau _i\mathrm{}`$ and $`\tau _f+\mathrm{}`$. Then $`P(q)\psi _0^{}\psi _0(q)`$, where $`\psi _0`$ is the ground state wavefunction. That is, in this limit mutual entropy is associated with the ground state wavefunction of a system, and is obtained by regarding the wavefunction as providing a statistical distribution $`P(q)`$ for the possible configurations of the system at time $`\tau `$.333Mutual entropy should not be confused with the usual notion of entropy in quantum statistical mechanics, which vanishes in this case since $`\psi _0`$ is a pure state.

We are now in a position to compute the mutual entropy for a scalar field of mass $`m`$. For simplicity we work in two spacetime dimensions, on a cylinder $`\times S^1`$. Decomposing the field into Fourier modes around the $`S^1`$ yields an infinite collection of harmonic oscillators with frequencies $`\omega _n=\sqrt{\left(n/R\right)^2+m^2}`$, where $`n`$ and $`R`$ is the radius of the spatial circle. The entropy associated with a harmonic oscillator in its ground state is $`\frac{1}{2}\mathrm{log}\omega `$, so

$$I_{XY}=\frac{1}{2}\underset{n}{}\mathrm{log}\sqrt{\left(\frac{n}{R}\right)^2+m^2}.$$

The sum is divergent. Subtracting the contribution of a Pauli-Villars regulator field with mass $`M\mathrm{}`$ we have

$$I_{XY}=\frac{1}{4}\underset{n}{}\mathrm{log}\frac{n^2+m^2R^2}{n^2+M^2R^2}=\frac{1}{2}\mathrm{log}\frac{\mathrm{sinh}\pi mR}{\mathrm{sinh}\pi MR}.$$
(13)
### 3.3 Mutual entropy in conformal field theory

We now turn to the study of mutual entropy in conformal field theory, and present a heuristic argument that mutual entropy is proportional to the central charge of the CFT.

First let us count the degrees of freedom necessary to describe a cut-off CFT. One way to count the degrees of freedom with a given cutoff $`\mathrm{\Lambda }`$ is to study the system at a finite temperature $`T\mathrm{\Lambda }`$. The resulting thermal entropy counts the degrees of freedom with energies up to the cutoff. A two-dimensional unitary CFT at temperature $`T`$ has an entropy per unit length given by

$$\frac{S}{L}=\frac{\pi cT}{3}$$
(14)
where $`c`$ is the central charge. Since $`L\mathrm{\Lambda }`$ is the number of spatial lattice sites we see that the number of degrees of freedom per lattice site needed to describe the cutoff theory is proportional to the central charge.

$$\frac{S}{L\mathrm{\Lambda }}\frac{\pi c}{3}$$
(15)
One can of course get the same result using the entropy-energy relationship. Let $`x`$ be the number of degrees of freedom per lattice site. Then one has

$$\frac{S}{L\mathrm{\Lambda }}x,\frac{E}{L\mathrm{\Lambda }}x\mathrm{\Lambda }$$
(16)
as well as the Cardy formula

$$S\sqrt{cEL}.$$
(17)
Again one finds $`xc`$.

Thus the conformal field theory can be described in terms of approximately $`c`$ degrees of freedom per lattice site. We expect the mutual entropy to be bounded by the available number of degrees of freedom. If the bound is saturated, we expect the mutual entropy to be proportional to $`c`$. In particular the entropy associated with a single site in the lattice should be of order $`c`$.

As a concrete example of a conformally invariant theory, consider a massless scalar field. Using the result (13), the entropy in the massless limit is given by

$$I_{XY}=\frac{\pi MR}{2}\frac{1}{2}\mathrm{log}(2\pi RM)$$

where we have suppressed the contribution of the zero mode. In radial quantization, this is the mutual entropy of a $`c=1`$ CFT associated with a disc of radius $`R`$, regulated with a Pauli-Villars cutoff.

### 3.4 Mutual entropy and de Sitter entropy

We now discuss the extent to which mutual entropy in a CFT has the right properties to account for the entropy of de Sitter space.

For simplicity we will concentrate on the case of $`dS_3/CFT_2`$. In this case the central charge is known ,

$$c=\frac{3\mathrm{}}{2G}.$$

Thus the holographic entropy (7) can be written as

$$S=\frac{\pi cR}{3\eta }.$$
(18)
The salient features are that the entropy is proportional to the central charge, scales linearly with the radius $`R`$, and scales inversely with the time $`\eta `$.

As we discussed in section 3.3, it is reasonable to expect that the mutual entropy of a conformal field theory is proportional to the central charge. Moreover, as we saw in section 3.2, the mutual entropy of a two-dimensional field theory is linearly divergent. For example, for a scalar field with a Pauli-Villars cutoff the entropy is

$$I_{XY}=\frac{\pi MR}{2}$$

when $`MR1`$. This displays the desired linear scaling with $`R`$. The de Sitter CFT should have a short-distance cutoff at $`\delta x=\eta `$, or equivalently at $`M1/\eta `$. So the mutual entropy also has the desired inverse scaling with $`\eta `$.

Having mentioned these features, let us also point out some potential difficulties. One issue is that it is not clear whether the arguments of section 3.3, that the mutual entropy of a CFT is proportional to $`c`$, apply to non-unitary CFT’s. Another issue is that to obtain the entropy associated with the cosmological horizon we need to set $`R=\eta `$. That is, we need to study the entropy associated with a region in the CFT whose size is set by the UV cutoff. The resulting entropy will be non-universal, since it depends on exactly how one regulates the CFT. A related issue arises because the entropy is linearly divergent. The coefficient of a linear divergence is non-universal, so it would seem that one could not hope to get the right coefficient (the $`\pi /3`$ in (18)).

Let us mention how we think some of these difficulties are resolved. We believe the de Sitter / CFT correspondence picks out a preferred regulator for the CFT. Roughly speaking, a slice $`\eta =\mathrm{const}.`$ in de Sitter space can be described by a CFT with a short distance lattice cutoff at $`\delta x=\eta `$. However the precise cutoff procedure should be given by using a bulk-to-boundary propagator to map localized objects in the bulk to smeared-out excitations on the boundary. The size of the boundary excitations will be roughly $`\delta x=\eta `$. But the bulk-to-boundary propagator should give a precise smearing function, or equivalently a precise way of regulating the CFT. If one could calculate mutual entropy using this preferred regulator, one might be able to reproduce the correct coefficient in the entropy.

A similar issue of regulator dependence arises in AdS/CFT duality. In the AdS/CFT context holography states that the number of degrees of freedom of a cut-off CFT is equal to one quarter of the area of an appropriate surface in Planck units . To get the one quarter a specific regularization scheme must be employed, but the precise scheme has not been explicitly worked out.

## 4 From AdS to de Sitter space

Since the metric of AdS can be analytically continued to give the metric of de Sitter space, and since the relationship between AdS and CFT is well-understood, one might hope to use AdS/CFT duality to learn more about dS/CFT. In this section we adopt this approach, and use it to gain some insight into the non-unitarity of the de Sitter CFT, as well as the origins of supersymmetry breaking in de Sitter space.

First let us explain what we mean by analytically continuing from AdS to de Sitter space. The duality between string theory in an AdS background and conformal field theory identifies the Hilbert space of the gravity theory with the Hilbert space of the CFT . This identification implies the existence of a set of “bulk operators” in the CFT, which we denote $`𝒪_{\mathrm{AdS}}(\stackrel{~}{t},\stackrel{~}{x},\stackrel{~}{r})`$, where $`(\stackrel{~}{t},\stackrel{~}{x})`$ are the coordinates of the CFT and $`\stackrel{~}{r}`$ is the extra radial coordinate of the AdS gravity theory. These operators create states in the CFT which are dual to localized excitations in the bulk. As long as we are in a regime where supergravity is valid, these bulk operators suffice to describe quasi-local physics in the bulk of AdS.444For a possible set of such bulk operators see . We do not know how to construct a complete set of bulk operators, but all we will use here is the fact that they exist.

These bulk operators depend on an insertion point in the bulk of AdS, which is labeled by the coordinates of the CFT $`\stackrel{~}{t},\stackrel{~}{x}`$ plus the extra radial coordinate $`\stackrel{~}{r}`$. The bulk operators can be expanded in terms of CFT operators, with coefficients depending on the CFT coordinates as well as on the radial direction.

$$𝒪_{\mathrm{AdS}}(\stackrel{~}{t},\stackrel{~}{x},\stackrel{~}{r})=\underset{i}{}𝑑t𝑑xf_i(t,x,\stackrel{~}{t},\stackrel{~}{x},\stackrel{~}{r})O_i(t,x)$$
(19)
Here the $`O_i`$ are a basis of local operators in the CFT. Once one has these operators one can compute their correlation functions, which in principle encode all information about the bulk. In particular given the correlation functions one ought to be able to recover the bulk metric. If we start with a Lorentzian CFT on $`\times S^{d1}`$, then we would obtain the metric of AdSd+1, for instance in the form (with signature $`+++\mathrm{}`$)

$$ds^2=\left(1+\frac{\stackrel{~}{r}^2}{\mathrm{}^2}\right)d\stackrel{~}{t}^2+\left(1+\frac{\stackrel{~}{r}^2}{\mathrm{}^2}\right)^1d\stackrel{~}{r}^2+\stackrel{~}{r}^2d\mathrm{\Omega }_{d1}^2.$$
(20)
These coordinates cover all of global AdS provided $`\mathrm{}<\stackrel{~}{t}<\mathrm{}`$. The AdS radius $`\mathrm{}`$ corresponds to a parameter in the CFT.

Suppose we take the bulk operators $`𝒪_{\mathrm{AdS}}(\stackrel{~}{t},\stackrel{~}{x},\stackrel{~}{r})`$ and analytically continue them to complex values of $`\stackrel{~}{t}`$ and $`\stackrel{~}{r}`$. This allows us to define

$$𝒪_{\mathrm{dS}}(t,\stackrel{~}{x},r)𝒪_{\mathrm{AdS}}(it,\stackrel{~}{x},ir).$$
(21)
These double Wick rotated operators $`𝒪_{\mathrm{dS}}(t,\stackrel{~}{x},r)`$ are still formally operators in the CFT (now a Euclidean CFT), so in principle one can compute their correlation functions and recover the metric of the bulk spacetime. But the metric that one will deduce from this procedure is now

$$ds^2=\left(1\frac{r^2}{\mathrm{}^2}\right)dt^2\left(1\frac{r^2}{\mathrm{}^2}\right)^1dr^2r^2d\mathrm{\Omega }_{d1}^2.$$
(22)
This is the metric of Lorentzian de Sitter space, obtained in the static coordinates (2), but with a flipped signature ($`+\mathrm{}`$). The metric has a coordinate singularity at $`r=\mathrm{}`$. But by extending the range of the radial coordinate to $`0<r<\mathrm{}`$, we will regard these coordinates as covering one half of de Sitter space, which includes either past infinity or future infinity. The dual CFT then lives on the boundary $`r\mathrm{}`$, with topology $`\times S^{d1}`$.

Similar analytic continuations can be set up in other coordinate systems. For example, one can start from Euclidean AdS with metric

$$ds^2=\frac{\mathrm{}^2}{z^2}(dz^2+d\tau ^2+dx^idx^i).$$
(23)
Setting $`\eta =iz`$ gives

$$ds^2=\frac{\mathrm{}^2}{\eta ^2}(d\eta ^2d\tau ^2dx^idx^i)$$
(24)
which is just de Sitter space in planar coordinates with signature $`(+\mathrm{})`$. These coordinates also cover half of de Sitter space, and the corresponding CFT lives on $`^d`$.

Let us make some comments on these analytic continuations. First of all, even if one starts from a unitary CFT, it is quite possible that the double Wick rotated operators are not in unitary representations of the conformal group (for instance they may create non-normalizable states). Also note that we are ignoring the fate of the internal compactification manifold, such as the $`S^5`$ of $`AdS_5\times S^5`$. The internal manifold can perhaps be dealt with along the lines of .

In both examples we find that a Euclidean CFT naturally describes half of de Sitter space. The boundary of AdS is mapped to the asymptotic past (or future) of de Sitter ($`r\mathrm{}`$ or $`\eta 0`$), so one can regard the CFT as living at past (or future) infinity. The observables of the gravity theory live on the boundary, and the description of the bulk of de Sitter is holographic.

To understand the continuation in more detail, consider a scalar field of mass $`m^2`$ in Lorentzian anti de Sitter space, with equation of motion

$$(\mathrm{}_{\mathrm{AdS}}m^2)\varphi _{\mathrm{AdS}}=0.$$
(25)
If we rotate $`t=i\stackrel{~}{t}`$, $`r=i\stackrel{~}{r}`$ and call the double Wick rotated field $`\varphi _{\mathrm{dS}}`$, it satisfies

$$(\mathrm{}_{\mathrm{dS}}m^2)\varphi _{\mathrm{dS}}=0$$
(26)
but now with a flipped signature, which gives the scalar field a mass equal to $`m^2`$. This suggests that a scalar field in de Sitter space with mass $`+m^2`$ corresponds to a scalar field in AdS with mass $`m^2`$. This nicely explains the conformal dimensions of operators that one gets from dS/CFT duality. An operator dual to a field of mass $`m^2`$ in de Sitter space has a conformal dimension

$$h_\pm =\frac{1}{2}(d\pm \sqrt{d^24m^2\mathrm{}^2}).$$
(27)
But this is the conformal dimension of an operator associated with a field of mass $`m^2`$ in AdS.

The full correspondence between fields in de Sitter and AdS, however, involves more than just a double Wick rotation. To see this, consider starting in de Sitter space with a scalar field of mass $`m^2`$. The Wightman function for such a field is (in planar coordinates, in the so-called Euclidean vacuum )

$$G_{\mathrm{dS}}(x,x^{})=F(h_+,h_{},\frac{d+1}{2},\frac{1+P(x,x^{})}{2})$$
(28)
where

$`h_\pm ={\displaystyle \frac{d}{2}}\pm \sqrt{\left({\displaystyle \frac{d}{2}}\right)^2m^2\mathrm{}^2}`$
$`P(x,x^{})={\displaystyle \frac{\eta ^2+\eta ^{}{}_{}{}^{2}|xx^{}|^2}{2\eta \eta ^{}}}.`$
When we analytically continue $`z=i\eta `$ to obtain the Euclidean AdS metric (23), $`G_{\mathrm{dS}}`$ does not turn into a Greens function for a scalar field of mass $`m^2`$ in AdS . Instead note that the hypergeometric function satisfies

$`F(\alpha ,\beta ,\gamma ,z)=(1z)^\alpha {\displaystyle \frac{\mathrm{\Gamma }(\gamma )\mathrm{\Gamma }(\beta \alpha )}{\mathrm{\Gamma }(\beta )\mathrm{\Gamma }(\gamma \alpha )}}F(\alpha ,\gamma \beta ,\alpha \beta +1,{\displaystyle \frac{1}{1z}})`$
$`+(1z)^\beta {\displaystyle \frac{\mathrm{\Gamma }(\gamma )\mathrm{\Gamma }(\alpha \beta )}{\mathrm{\Gamma }(\alpha )\mathrm{\Gamma }(\gamma \beta )}}F(\beta ,\gamma \alpha ,\beta \alpha +1,{\displaystyle \frac{1}{1z}}).`$ (29)
Each term on the right hand side of this equation is proportional to the Greens function for a scalar field in Euclidean AdS with mass squared equal to $`m^2`$ . That is, the de Sitter Greens function becomes a sum of AdS Greens functions.

What does this imply for the relation between de Sitter space and AdS? First consider a scalar field in de Sitter space with mass satisfying

$$\frac{d^2}{4}1<m_{\mathrm{dS}}^2\mathrm{}^2<\frac{d^2}{4}.$$
(30)
The mass of the corresponding field in AdS satisfies

$$\frac{d^2}{4}<m_{\mathrm{AdS}}^2\mathrm{}^2<1\frac{d^2}{4}.$$
(31)
In this mass range a scalar field in AdS can be quantized in two inequivalent ways, corresponding to two possible choices of boundary conditions at infinity . The different boundary conditions give rise to distinct Greens functions, and in (4) both Greens functions appear. This means that a single field in de Sitter space must be associated with a pair of fields in AdS. In the dual AdS CFT this means we must have a pair of operators, one of dimension $`h_+`$ and one of dimension $`h_{}`$.555From the point of view of the AdS CFT, the mass range (31) is the unitarity bound for these two operators: $`h_+,h_{}`$ real and larger than $`\frac{d}{2}1`$ . Going back to de Sitter space, a single scalar field in de Sitter space should correspond to a bulk operator $`𝒪_{\mathrm{dS}}`$ in the de Sitter CFT. $`𝒪_{\mathrm{dS}}`$ can be constructed by taking a linear combination of the two corresponding bulk operators in the AdS CFT and performing a Wick rotation $`z=i\eta `$.

Outside the mass range (30) the situation is more subtle. The identity (4) still holds, but there is only a single quantization of a scalar field in AdS, and one or both of the operators in the AdS CFT will violate the unitarity bound.

To summarize, each field in the mass range (30) in de Sitter space corresponds to a pair of fields in AdS. Having both fields in AdS breaks supersymmetry, since AdS supersymmetry requires particular boundary conditions on the fields . The de Sitter CFT bulk operators are linear combinations of the corresponding Wick rotated AdS CFT bulk operators.

## 5 Entropy in static coordinates

In this section we discuss the entropy of de Sitter space from the point of view of the CFT on $`\times S^{d1}`$, i.e. in the static $`r,t`$ coordinate system. First let us recall how one computes the entropy of de Sitter space. One takes a smooth Euclidean section of de Sitter space, which is just the round sphere. In static coordinates this is done by rotating $`t`$ to $`it`$. To get a smooth metric one has to periodically identify imaginary time with period $`2\pi \mathrm{}`$. One is left with a space parameterized by $`0<it<2\pi \mathrm{}`$, $`0<r<\mathrm{}`$, $`\mathrm{\Omega }S^{d1}`$. Then one computes the Euclidean action, which is minus the entropy (the energy is zero).

Analytically continuing this procedure to AdS it seems we are throwing out the $`\stackrel{~}{r}>\mathrm{}`$ part of AdS. The resulting entropy should be interpreted as entropy of entanglement between the two regions $`\stackrel{~}{r}>\mathrm{}`$ and $`\stackrel{~}{r}<\mathrm{}`$ in the AdS vacuum state. In the dual CFT the $`\stackrel{~}{r}`$ coordinate arises holographically, and is related to the cutoff on the CFT . So from the CFT point of view this entropy does not arise from entanglement between two regions of space, but rather arises from entanglement between different energy scales.

Entanglement entropy between different energy scales (unlike between two regions of space) vanishes for a free theory, since a free theory has a vacuum wavefunctional which is a tensor product in momentum space. But in an interacting theory the appearance of non-trivial higher-point correlation functions implies entanglement between energy scales. In order to actually compute this entropy from the CFT we would have to know the vacuum wavefunctional of the CFT. Lacking this, we use the fact that the CFT is equivalent to a semi-local field theory in the bulk of AdS. If the bulk theory was really local then the entanglement entropy between $`\stackrel{~}{r}>\mathrm{}`$ and $`\stackrel{~}{r}<\mathrm{}`$ would be UV divergent, and proportional to the area of the boundary between the two regions. This reflects the fact that entanglement entropy is measuring correlations between the two regions, given some cutoff scale. As the bulk theory is not really local one cannot take the UV cutoff to zero. A natural cutoff in AdS is provided by the Planck length, so one expects the entropy of entanglement to be proportional to

$$\frac{A}{G}=\frac{\mathrm{vol}(S^{d1})\mathrm{}^{d1}}{G}.$$
(32)
Without further information we cannot deduce the coefficient, but we can put a bound on it. The entanglement entropy between the two regions cannot exceed the log of the number of degrees of freedom residing in either one of the regions, since the entanglement entropy can be computed from a density matrix in either region. From AdS/CFT we know that gravity in the region $`\stackrel{~}{r}<\mathrm{}`$ is described by a finite number of degrees of freedom, while gravity in the region $`\stackrel{~}{r}>\mathrm{}`$ has an infinite number of degrees of freedom. This gives an upper bound on the entanglement entropy, namely the number of degrees of freedom residing at $`\stackrel{~}{r}<l`$, which is given by

$$\frac{\mathrm{vol}(S^{d1})\mathrm{}^{d1}}{4G}.$$
(33)
This is exactly the de Sitter entropy. Thus de Sitter entropy saturates the bound, and the entanglement entropy is maximal.

The degrees of freedom within one AdS radius can be described by a dimensionally reduced theory . This is very similar to the picture we discussed in section 3, where the region inside the horizon of de Sitter space is described by a single lattice site. It would be very interesting to understand the relation between the two pictures of the entropy we have developed, for planar coordinates (dual to CFT on $`^d`$) and static coordinates (dual to CFT on $`\times S^{d1}`$).

## 6 Entropy and time evolution

We have seen that the entropy of de Sitter space can be understood as entropy of entanglement between energy scales in the vacuum state of the CFT on $`\times S^{d1}`$, or in terms of mutual entropy in the CFT on $`^d`$. We now discuss a dynamical role which the entropy plays in de Sitter space .

Unitary time evolution requires that two different initial states will evolve to two different final states. However since time evolution in de Sitter space is associated with changing the cutoff of the CFT, at first sight it seems that unitary evolution is not possible. To understand what unitarity means let us consider the CFT on $`\times S^{d1}`$, which is dual to de Sitter space in static coordinates.

$$ds^2=\left(1\frac{r^2}{\mathrm{}^2}\right)dt^2+\left(1\frac{r^2}{\mathrm{}^2}\right)^1dr^2+r^2d\mathrm{\Omega }_{d1}^2.$$
(34)
For $`r>\mathrm{}`$ surfaces of constant $`r`$ are space-like Cauchy surfaces, and the Euclidean time $`t`$ of the CFT is a space-like coordinate. A surface of constant $`r`$ corresponds to a CFT with a cutoff, for example a lattice with spacing determined by $`r`$. As $`r`$ is decreased the lattice spacing gets bigger, and eventually the whole $`S^{d1}`$ is taken up by a single lattice site. This happens when $`r=\mathrm{}`$. At this point the CFT effectively lives on a one dimensional lattice in the $`t`$ direction, with lattice spacing equal to $`\mathrm{}`$.666To enter the region $`r<\mathrm{}`$ one should keep an appropriate subset of the degrees of freedom on these remaining lattice sites. This is a subtle problem, discussed for example in .

Now let’s regard the CFT from a Hamiltonian point of view. At any Euclidean time $`t`$ we can determine the state of the CFT, for example by doing a Euclidean path integral, possibly with some operator insertions if the bulk de Sitter space is not in its vacuum state. The de Sitter spacetime corresponds to a whole history of CFT states, one state at each value of Euclidean time. The question is what CFT states are allowed to be part of this history.

de Sitter time evolution corresponds to RG transformations in the CFT. We want to be able to coarsen the lattice to the point where $`r=\mathrm{}`$, and still distinguish the different histories of the CFT. But as we saw in section 3.3, a CFT only has approximately $`c`$ degrees of freedom per lattice site. This puts a limit on the number of histories that we can distinguish. Note that $`c`$ is also proportional to the de Sitter entropy. Thus de Sitter entropy is a measure of how many states in the CFT can be involved in a description of unitary time evolution in de Sitter space.

These unitarity bounds also appear in the analytic continuation from de Sitter to AdS that we discussed in section 4. To see this, we first recall some properties of the AdS/CFT correspondence. Consider a Lorentzian CFT on $`\times S^{d1}`$. This CFT is dual to global AdS space. AdS states with energy $`E>M_{\mathrm{bh}}`$, where

$$M_{\mathrm{bh}}=\frac{(d1)\mathrm{vol}(S^{d1})\mathrm{}^{d2}}{8\pi G},$$
(35)
will form a stable black hole, while states with energy $`E<M_{\mathrm{bh}}`$ will at most form an unstable black hole that subsequently decays . Stability is determined by comparing the Euclidean action of the black hole to the free energy of a thermal gas. In the coordinates we are using, the black hole is stable if the horizon radius $`r_0`$ satisfies $`r_0>\mathrm{}`$. Note that the smallest stable AdS black hole (the one with $`r_0=\mathrm{}`$) has an entropy $`\mathrm{vol}(S^{d1})\mathrm{}^{d1}/4G`$ which is exactly equal to the entropy of de Sitter space. So if one gives the AdS CFT an entropy which exceeds the entropy of the corresponding de Sitter space, a stable black hole forms inside AdS.

What does this mean when we analytically continue to de Sitter space? The metric of the AdS black hole is

$`ds^2=\left(1+{\displaystyle \frac{\stackrel{~}{r}^2}{\mathrm{}^2}}{\displaystyle \frac{w_dM}{\stackrel{~}{r}^{d2}}}\right)d\stackrel{~}{t}^2+\left(1+{\displaystyle \frac{\stackrel{~}{r}^2}{\mathrm{}^2}}{\displaystyle \frac{w_dM}{\stackrel{~}{r}^{d2}}}\right)^1d\stackrel{~}{r}^2+\stackrel{~}{r}^2d\mathrm{\Omega }_{d1}^2`$
$`w_d={\displaystyle \frac{16\pi G}{(d1)\mathrm{vol}(\mathrm{S}^{\mathrm{d}1})}}`$
and the substitution $`r=i\stackrel{~}{r}`$ gives three possibilities.

* For odd $`d`$ one gets an imaginary mass for the de Sitter black hole.
* For $`d=4n+2`$ one gets a black hole in de Sitter space with a negative mass, which gives a naked singularity.
* For $`d=4n`$ one gets a positive mass black hole in de Sitter space. However the mass of a de Sitter black hole is bounded above, $`M<M_{\mathrm{max}}`$, by the requirement that the black hole horizon is smaller than the cosmological horizon (otherwise a naked singularity appears). One finds that $`M_{\mathrm{bh}}>M_{\mathrm{max}}`$, so even in this case one gets a naked singularity.

Thus in all cases, a stable black hole in AdS space corresponds to a naked singularity in de Sitter space.

This shows that if we exceed the mass (or entropy) limit in the CFT naked singularities will form in de Sitter space.777This has also been argued in . These singularities can be thought of as symptoms of the breakdown of unitary time evolution. On the CFT side exceeding the entropy bound means the CFT undergoes a phase transition . Thus only the low energy phase of the CFT on $`\times S^{d1}`$ describes de Sitter space.

Acknowledgements

We are grateful to Ofer Aharony, Micha Berkooz, Sumit Das, Nori Iizuka, David Lowe, Don Marolf, Yaron Oz, Soo-Jong Rey, Cobi Sonnenschein and Rafael Sorkin for valuable discussions. This work is supported by US-Israel Binational Science Foundation grant #2000359. DK is also supported in part by the DOE under contract DE-FG02-92ER40699.