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# You Can Enter Cantor’s Paradise!

## 1.  Hilbert’s first problem

Recall (Cantor):

* We say that two sets $`A,B`$ are equinumerous (or equivalent) if there is a one-to-one and onto mapping from $`A`$ onto $`B`$;
* The Continuum Hypothesis, CH, is the following statement:

every infinite set of reals is either equinumerous with the set $``$ of rational numbers, or is equinumerous with the set $``$ of all reals;
* For a set $`X`$, let $`𝒫(X)`$ denote its power set, i.e., the set of all subsets of $`X`$.

The Generalized Continuum Hypothesis, GCH, is the statement asserting that for every infinite set $`X`$, every subset $`Y`$ of the power set $`𝒫(X)`$ is either equinumerous with a subset of $`X`$, or is equinumerous with $`𝒫(X)`$ itself.

I think this problem is better understood in the context of:

### 1.1. Cardinal Arithmetic

Recall (Cantor), that we call two sets $`A,B`$ equivalent (or equinumerous) if there is a one-to-one mapping from $`A`$ onto $`B`$; the number of elements of $`A`$ is the equivalence class of $`A`$ denoted by $`|A|`$, we call it also the power or the cardinality of $`A`$. Having defined infinite numbers, we can naturally ask ourselves what is the natural meaning of the arithmetical operations and the order. There can be little doubt concerning the order:

* $`|A||B|`$ iff $`A`$ is equivalent to some subset of $`B`$.

We know that

* any two infinite cardinals are comparable so it is really a linear order
* any cardinal $`\lambda `$ has a successor $`\lambda ^+`$, which means that
* $`\lambda <\mu \lambda ^+\mu `$.

Well, but what about the arithmetical operations? There are natural definitions for the basic operations:

* addition (such that $`|AB|=|A|+|B|`$ when $`A,B`$ are disjoint),
* multiplication (such that $`|A\times B|=|A|\times |B|`$),
* exponentiation (such that $`|A|^{|B|}=|{}_{}{}^{B}A|`$, where $`{}_{}{}^{B}A=\{f:f`$ a function from $`B`$ to $`A\}`$).

A mathematician is allowed to choose his definitions and give them “nice” names, but do those operations have any laws? Are there interesting theorems about them? For the second questionit is a big yes but is outside the scope of this article. For the first question, the answer is clear cut: all the usual *equalities* hold, that is, addition and multiplication satisfy the commutative, associative, and distributive laws and their infinite parallels. Also for exponentiation, e.g. $`(\lambda ^\mu )^\kappa =\lambda ^{\mu \times \kappa },\lambda ^\mu \times \lambda ^\kappa =\lambda ^{\mu +\kappa }`$. However this does not hold for the inequalities. For every infinite cardinal $`\lambda `$ we have $`\lambda =\lambda +1`$. This should not surprise us; it is to be expected that allowing inifinite numbers will “cost” us some losses, (as extending $``$, the integers, to rationals “costs” us the existence of successor and the proof by induction; this is very clear in a posteriory wisdom, of which we all have a lot). Cantor was going around asking: are there more points in the plane than on the line? People answered him: don’t you see that there are? But it is false, the line and the plane are equinumerous.

In fact we can totally understand addition and multiplication, as the following very nice rules holds for infinite numbers:

* $`\mu +\lambda =\mathrm{max}(\mu ,\lambda )`$
* $`\mu \times \lambda =\mathrm{max}(\mu ,\lambda )`$

School children would have loved such arithmetic!

You may wonder: is this not too good? Maybe all infinite numbers are equal so this arithmetic is not so interesting? But Cantor showed that $`2^\lambda >\lambda `$, meaning in particular that there are more reals than natural numbers; noting that he called the number of natural numbers $`\mathrm{}_0`$, this is the first infinite cardinal and showed that the number of reals is $`2^\mathrm{}_0`$.

Recall that every infinite number $`\lambda `$ has a successor, one bigger than it but smaller or equal to any bigger number, and it is denoted by $`\lambda ^+`$.

Now mathematicians tend to conjecture that things are nice and well understood. So, having only two natural operations to increase a cardinal, what is more natural than to conjecture that those two operations, $`\lambda ^+`$ and $`2^\lambda `$ are equal. Also mathematicians tend to conjecture either that whatever they cannot prove may fail, or whatever they cannot build counterexample to is true; and being unable to construct an intermediate cardinal between $`\lambda `$ and $`2^\lambda `$ (e.g. $`\mathrm{}_0`$ and $`2^\mathrm{}_0`$) it is natural to conjecture that there is nothing between them. This is

### 1.2. Hilbert’s first problem, general version

The “generalized continuum hypothesis”, or GCH, says: for every infinite number $`\mu `$, its power $`2^\mu `$ is its successor $`\mu ^+`$.

The interest is that if GCH holds, then not only addition and multiplication are easy, but also exponentiation is easy: for infinite cardinals $`\lambda `$, $`\kappa `$ (on $`cf(\lambda )`$ see below):

$$\lambda ^\kappa =\{\begin{array}{cc}\lambda \hfill & \text{ if }\kappa <cf(\lambda )\hfill \\ \mathrm{max}(\kappa ^+,\lambda ^+)\hfill & \text{ if }\kappa cf(\lambda )\hfill \end{array}$$

Dream: Find the laws of (infinite) cardinal exponentiation.

It has been assumed that if we understand cardinal arithmetic, that is (taking for granted the understanding of addition and multiplication) understand the behavior of exponentiation, we will generally understand set theory much better, and so solve problems from many branches of mathematics in full generality.

## 2.  Proven ignorance: showing that we cannot know!

The continuum problem: How many real numbers are there?

Cantor proved: There are more reals than rationals. (“There is no bijection from $``$ onto the rationals $``$”)

Recall that the continuum hypothesis (CH) says: yes, more, but barely. Every set $`A`$ is either countable or equinumerous with $``$.

Gödel proved: Perhaps CH holds.

Cohen proved: Perhaps CH does not hold.

Gödel: CH cannot be refuted. Moreover, the generalized continuum hypothesis may hold, in fact it holds if we restrict to the class $`L`$ of constructible sets ().

This universe $`L`$ satisfies all the axioms of set theory, and in addition the generalized continuum hypothesis. The class $`L`$ can be described as the minimal family of sets you absolutely must have as soon as you have all the ordinals=order types of linear orders which are well ordered, i.e., every non empty subset has a first element. We shall not deal with this here, and do not touch on metamathematical matters in general.

Cohen: You cannot prove that all sets are constructible, and you cannot even prove the weaker statement “CH” ().

Cohen discovered the method of forcing, and used it to prove this “independence” result; he “fattened” the universe of set theory; not surprising in a posteriory wisdom. Again, this is not our topic.

Easton showed that there are no more rules than the classical ones if we restrict ourselves to the so called regular cardinals (they include $`\mathrm{}_0`$ and all successor cardinals; the classical laws are: $`2^\lambda >\lambda `$ and $`cf(2^\lambda )>\lambda `$; an infinite cardinal $`\lambda `$ is regular if $`cf(\lambda )=\lambda `$, on $`cf`$ see later).

Concerning the remaining cardinals, the so called singulars, completing the theorem for them was thought of as a technical problem. The first such cardinal is $`\mathrm{}_\omega =\underset{n=0,1,2,\mathrm{}}{}\mathrm{}_n`$, were $`\mathrm{}_0`$ is the number of natural numbers and $`\mathrm{}_{n+1}`$ is the successor of $`\mathrm{}_n`$.

Very surprisingly, in the mid-seventies some rules were discovered by Silver (), and by Galvin and Hajnal (). Let $`\mathrm{}_{\omega _1}`$ be the first cardinal below which there are uncountably (i.e. $`>\mathrm{}_0`$) many cardinals. Call $`\lambda `$ strong limit if $`\mu <\lambda 2^\mu <\lambda `$. If $`\mathrm{}_{\omega _1}`$ is a strong limit cardinal then below $`2^{\mathrm{}_{\omega _1}}`$ there are at most $`2^\mathrm{}_1`$ cardinals.

There were more works, but the general opinion was that what is left is just showing fully we cannot prove anything more. E.g. in ’86 Leo Harrington told me: *“Cardinal arithmetic? Yes, it had been a great problem, but now …”* Not clear to me why, even if the only thing left is proving everthing is independent, this is not a major problem, but this is irrelevant here. However I would like to stress that the independence results help us to discover new good theorems by discarding many fruitless directions.

The book () for which I am honoured by the Bolyai Prize is based on:

###### Thesis 1 (“Treasures are waiting for you”).

There are many laws of (infinite) cardinal arithmetic concerning exponentiation; they look meagre as we have concentrated on $`2^\lambda `$, but if we deal with relatively small exponent and large base, then there is much to be said.

I think that though GCH has not been seriously considered as a true axiom, it has influenced the way we thought about the problem, so traditionally set theorists concentrate on $`2^\lambda `$; but actually it seem reasonable that on the case $`\lambda ^\kappa `$ with $`\kappa \lambda `$ which is closer to finite products (about which we know everything) we will be able to say more.

We wonder: What is the simplest open case of cardinal arithmetic?

Clearly we have to consider countable products i.e. with the index set being the set of natural numbers (as finite products are easy), or if you prefer, consider exponentiation of the form $`\lambda ^\mathrm{}_0`$,

Now, $`\mathrm{}_0`$ is the first infinite cardinal (the cardinality of the set $``$ of rationals and the cardinality of the set $``$ of natural numbers), $`2^\mathrm{}_0=\mathrm{}_0^\mathrm{}_0`$ is called the continuum, on which we know everything (i.e., we know that we may not know more). Moreover, let $`\mathrm{}_1`$ be the successor of $`\mathrm{}_0`$, $`\mathrm{}_2`$ be the successor of $`\mathrm{}_1`$ and generally $`\mathrm{}_n`$ be the $`n`$-th uncountable cardinal (i.e $`>\mathrm{}_0`$). Now it is not hard to prove that $`\mathrm{}_n^\mathrm{}_0=\mathrm{max}(\mathrm{}_n,2^\mathrm{}_0)`$.

So the first non trivial case is the (infinite) product of those numbers: $`\underset{n}{}\mathrm{}_n`$, or equivalently,

(1)
$$\text{ what is }\mathrm{}_\omega ^\mathrm{}_0\mathrm{?}$$

where $`\mathrm{}_\omega `$ is the sum of the $`\mathrm{}_n`$’s.

If the continuum (i.e. $`2^\mathrm{}_0`$) is above all the $`\mathrm{}_n`$, then this product is equal to the continuum; so assume that the continuum is one of them.

Let $`\mathrm{}_{\omega _n}`$ be the first cardinal below which there are $`\mathrm{}_n`$ infinite cardinals.

###### Theorem 2.

$`\underset{n}{}\mathrm{}_n<\mathrm{}_{\omega _4}`$ when the product is not $`2^\mathrm{}_0`$.

You may think this is a typographical error (in fact almost all who saw it for the first time were convinced this is a typographical error) and we still do not know:

Dream/Question: Why the hell is it four? Can we replace it by one? Is 4 an artifact of the proof or the best possible bound?

I think the four looks strange because we are looking at the problems from a not so good perspective.

## 3. pcf theory

Close to my heart is

###### Thesis 3.

Cardinal arithmetic is loaded with independence results because we ask the “wrong” questions. The “treasures” thesis above is not enough; we should replace cardinality by cofinality, a notion explained below (pcf theory). More fully, the unclarity comes from the interaction of two phenomena: the values of $`2^\lambda `$ for $`\lambda `$ regular on which we know all the rules (see above) and the “cofinality arithmetic” where there is much to be said.

As an illustration, let us look again at $`\mathrm{}_\omega ^\mathrm{}_0`$.

Look at the family $`[\mathrm{}_\omega ]^\mathrm{}_0`$ of countable subsets of any set of cardinality $`\mathrm{}_\omega `$, e.g. $`\mathrm{}_\omega `$ by the usual convention that $`\mathrm{}_\omega `$ itself is such a set. It is partially ordered by inclusion. Now, instead of asking about its cardinality as above (we know that the number of countable subsets of $`\mathrm{}_\omega `$ is $`\mathrm{}_\omega ^\mathrm{}_0`$), we ask what is the minimal number of members so that any other is included in at least one of them, and we call this number its cofinality, denoted by $`cf([\mathrm{}_\omega ]^\mathrm{}_0)`$? The theorem quoted above really says

###### Theorem 4.

$`cf([\mathrm{}_\omega ]^\mathrm{}_0)<\mathrm{}_{\omega _4}`$.

This is meaningful even if the continuum, $`2^\mathrm{}_0`$ is large. This exemplifies that even if one restricts oneself to sets of reals only, set theory is not changed much and in particular, cardinal arithmetic reinterprets as above (even if we restrict ourselves to simply defined sets of reals (with arbitrary maps)).

We now pay some debts, defining $`cf(\lambda )`$ and regular cardinals.

###### Definition 5.

1. A cardinal number $`\kappa `$ is regular, if: whenever $`A`$ is of size $`\kappa `$, $`A=\underset{iI}{}A_i`$, and all $`A_i`$ are of smaller cardinality than $`A`$, then $`I`$ must be at least of size $`\kappa `$. (A set of size $`\kappa `$ cannot be written as a union of “few” “small” sets.)
2. Otherwise $`\kappa `$ is called singular; $`cf(\kappa )`$ is the size of the smallest set $`I`$ that can appear in $`()`$ above.
3. For a partial order $`P`$ let $`cf(P)`$, its cofinality, be the minimal cardinal $`\kappa `$ such that some subset $`Q`$ of $`P`$ of cardinality $`\lambda `$, $`Q`$ is cofinal in $`P`$, i.e. $`(xP)(yQ)[x_Py]`$.

Note that successor cardinals, $`\lambda ^+`$, are regular, and the first singular cardinal is $`\mathrm{}_\omega `$; regular limit cardinals which are uncountable are “large”, and the cofinality of any linear order with no last elements is a regular cardinal.

So replacing $`\lambda ^\kappa `$ by $`cf([\lambda ]^\kappa )`$ we get a much more “robust” theory, were there are more answers and less “we cannot answer”.

In fact, we are driven further. Suppose we consider linear orders $`L_t`$ for $`tT`$ and assume that $`cf(L_t)`$ is bigger than the cardinality of $`T`$. We can look at the product, $`\underset{tT}{}L_t`$ ordered by: $`fg`$ iff $`(tT)(f(t)<_{L_t}g(t))`$. This is not a linear order though it is not grossly not so, because the number of factors is small compared to the cofinality of the factors, as assumed. We can try to “localize” as done in other cases in mathematics; e.g. for analysing $``$, we may like to analyse what occurs when we have just one prime, so we consider the $`p`$adics; sometime we may deduce information on $``$ by looking at all those completions (and the reals). Here we like to make the order linear; so let let $`I`$ be a maximal ideal of the Boolean algebra of subsets of $`T`$, then define linear order $`<_I`$ on $`\underset{tT}{}L_t`$ by

$`f<_Ig`$ iff $`\{tT:\neg [f(t)<g(t)]\}I`$

So $`cf(\underset{tT}{}L_t,<_I)`$ is a regular cardinal.

Now the product stops giving us a specific result and instead gives us a spectrum:

###### Definition 6.

For a set $`𝔞=\{\lambda _t:tT\}`$ of regular cardinals each bigger than the cardinality of $`T`$, let $`pcf(𝔞)`$ be the set of cardinals of the form $`cf(\underset{tT}{}L_t,<_I)`$, where each $`L_t`$ is a linear order of cofinality $`\lambda _t`$ and $`I`$ is a maximal ideal on the Boolean algebra of subsets of $`T`$.

This may remind you of what we do for rings for which decomposition to primes does not behave as in the integers. We have ”the pcf theorem”:

###### Theorem 7.

For $`𝔞=\{\lambda _t:tT\}`$ as above:

(1) $`pcf(𝔞)`$ is a set of regular cardinals extending $`𝔞`$, with at most $`2^{|T|}`$ elements,

(2) $`pcf(𝔞)`$ has a largest element denoted by $`\mathrm{max}pcf(𝔞)`$.

(3) The cofinality of the partial order $`\underset{tT}{}\lambda _t`$ is $`\mathrm{max}pcf(𝔞)`$.

(4) For every $`\theta pcf(𝔞)`$ there is a set $`𝔟_\theta 𝔞`$ such that: for any maximal ideal $`I`$ on $`T`$ the cofinality of  $`(\underset{tT}{}\lambda _t,<_I)`$ is $`\mathrm{min}\{\theta pcf(𝔞):𝔟_\theta I\}`$.

Note that in part (1), the number of maximal ideals on $`T`$ is $`2^{2^{|T|}}`$, so it gives some information (though not clear if the best possible one). Now this operation, $`pcf`$ has various rules, from them we can derive the bound $`\mathrm{}_{\omega _4}`$ for $`cf([\mathrm{}_\omega ]^\mathrm{}_0,)`$.

Such rules are

Rule (local behavior): If $`𝔟`$ is a subset of $`pcf(𝔞)`$ (with both $`𝔞,𝔟`$ sets of regular cardinals bigger than the number of members) then any member $`\lambda `$ of $`pcf(𝔟)`$ belongs to $`pcf(𝔠)`$ for some subset $`𝔠`$ of $`𝔟`$ of cardinality smaller or equal to the cardinality of $`𝔞`$.

Rule (convexity): $`pcf\{\mathrm{}_n:n1\}`$ is an initial segment of the set of successor cardinals.

Rule (continuity): if $`L`$ is a linear order, $`\lambda _i:iL`$ is an increasing continuous sequence of cardinals bigger than the cardinality of $`L`$ and $`\lambda =\mathrm{\Sigma }_{iL}\lambda _i`$ and $`cf(\lambda )>\mathrm{}_0`$ then for some closed unbounded subset $`C`$ of $`L`$ we have $`\mathrm{max}pcf(\{cf(\lambda _i):iC\})=\lambda ^+`$.

Now we can explain better the inequality $`cf([\mathrm{}_\omega ]^\mathrm{}_0,)`$: we look at the set $`pcf(\{\mathrm{}_n:n=1,2,3,\mathrm{}\})`$, on it we have a linear order (the order on the cardinals) and a closure operation (which is pcf itself), this is topology of a special kind; we have enough rules such that if the size of the set is too large then we get a contradiction.

## 4.  GCH Revisited

We can interpret pcf theory as a positive solution of Hilbert’s first problem, after considering the inherent limitations. We may interpret the problem more strictly “cardinal arithmetic is easy”, and we present now a positive solution from , discussed in details in its introduction, explaining why reinterpreting GCH under the known restrictions, we can prove that it holds almost always. We define a variant of exponentiation, which gives a different “slicing” of the GCH, specifically represent it as an equality on two cardinals ($`\lambda ^\kappa =\lambda `$), and present a theorem saying that the equality holds “almost always”.

###### Definition 8.

(1) For $`\kappa <\lambda `$ regular let $`\lambda ^\kappa `$, the ‘revised’ power of $`\lambda `$ by $`\kappa `$, be the minimal cardinality of a family $`𝒫`$ of subsets of $`\lambda `$ of cardinality $`\kappa `$ such that any other such set is the union of $`<\kappa `$ sets from $`𝒫`$.

(2) For $`\kappa <\lambda `$ regular let $`\lambda ^{[\kappa ]}`$, the revised power of $`\lambda `$ by $`\kappa `$, is the minimal cardinality of a family $`𝒫`$ of subsets of $`\lambda `$ of cardinality $`\kappa `$ such that any other such set is a subset of the union of $`<\kappa `$ sets from $`𝒫`$.

Remark: (1) GCH is equivalent to: for every regular $`\lambda >\kappa `$ we have $`\lambda ^\kappa =\lambda `$;

(2) Note that $`\lambda ^{[\kappa ]}\lambda ^\kappa \lambda ^{[\kappa ]}+2^\kappa `$ hence for $`\lambda 2^\kappa `$ the two revised powers are equal, so below it does not matter which version we use.

(3) So a weak version of GCH is: for “most” pairs $`(\lambda ,\kappa )`$ of regular cardinals we have $`\lambda ^{[\kappa ]}=\lambda `$.

Notation: Let $`\mathrm{}_0=\mathrm{}_0`$, $`\mathrm{}_{n+1}=2^\mathrm{}_n`$, $`\mathrm{}_\omega =_{n<\omega }\mathrm{}_n`$.

###### The Revised GCH Theorem.

For any $`\lambda >\mathrm{}_\omega `$, for any $`\kappa <\mathrm{}_\omega `$ large enough, we have $`\lambda ^{[\kappa ]}=\lambda `$.


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# de Sitter space from M-theory?

## 1 Introduction

de Sitter space has recently become the focus of much attention (see, for example, ). From the observational point of view there is some evidence that there is a non-vanishing cosmological constant. In addition any inflationary scenario requires de Sitter space or some close cousin. From the theoretical point of view de Sitter space has become somewhat of an anomaly because, of all the things you can get out of string theory, de Sitter space doesn’t seem to be one of them.

Although little is known about M-theory it has provided us with a remarkable understanding of many phenomenon in string theory. In particular M-theory allows us to explore regions beyond the reach of string theory. In this paper we wish to discuss a slight extension of eleven-dimensional supergravity (that still preserves eleven-dimensional supersymmetry). Furthermore it is natural to assume that this extension reflects an underlying, modified (or massive) M-theory which we call MM-theory. The main focus here will be to show that de Sitter space is the natural ground state of MM-theory, contrary to the case in standard M-theory and string theory. We also discuss how various no-go theorems are avoided.

de Sitter space has been obtained from supergravity by other methods , which involve reducing on noncompact internal spaces or supergravities with negative norm fields. Here we wish to discuss another mechanism that is intriguingly related to standard M-theory. Indeed it suggests that the standard M-theory moduli space should be extended. However, even if the discussion presented here turns out to have no relation to M-theory or string theory, it nevertheless provides a natural embedding of de Sitter space into eleven-dimensional supergravity.

## 2 MM-theory

In  it was observed that the equations of motion of eleven-dimensional supergravity  admit a slight modification. Rather than using the standard spin connection $`D`$ it is possible to include a conformal spin connection $`\widehat{D}D+2k`$, provided that the conformal part of the curvature vanishes, i.e. $`dk=0`$. In simply connected spacetimes this implies that $`k`$ is exact and the modification is simply a field redefinition. In particular, if $`k=d\theta `$ then the redefinition that takes the equations of motion defined with the connection $`\widehat{D}`$ back to the usual ones is

$`e_M^{\underset{¯}{N}}`$ $``$ $`e^{2\theta }e_M^{\underset{¯}{N}}`$
$`\psi _M`$ $``$ $`e^{2\theta }\psi _M,`$
where $`M,N=0,\mathrm{},10`$. However if the spacetime is non-simply connected then this modification is non-trivial .

At present the underlying principles behind M-theory are unclear. Most of what we understand is based on the principle that M-theory has eleven-dimensional supersymmetry and by compactification on a circle it can be related to type IIA string theory. From this point of view there is no reason not to consider the most general set of equations with this property. To lowest order in a derivative expansion these equation are just those of . Thus we introduce the notion of modified (or massive) M-theory or MM-theory, which includes the conformal spin connection.

The simplest example of a non-simply connected manifold, on which we may compactify MM-theory, is $`M_{10}\times S^1`$. One can then choose $`k=mdy`$, where $`dy`$ is the tangent vector to the circle. The resulting ten-dimensional supergravity was constructed in  by the usual ansatz that none of the fields depend on the coordinate $`y`$. If we turn off the four-form field strength and Fermions then the equations of motion of the compactified theory are, in ten dimensions,

$`R_{ab}{\displaystyle \frac{1}{2}}g_{ab}R`$ $`=`$ $`2(D_aD_b\varphi g_{ab}D^2\varphi +g_{ab}(D\varphi )^2)`$ (2.2)
$`+{\displaystyle \frac{1}{2}}(F^{ac}F_{b}^{}{}_{}{}^{c}{\displaystyle \frac{1}{4}}g_{ab}F^2)e^{2\varphi }18m(D_{(a}A_{b)}g_{ab}D^cA_c)`$
$`36m^2(A_aA_b+4g_{ab}A^2)12mA_{(a}_{b)}\varphi `$
$`30mg_{ab}A^c_c\varphi 144m^2g_{ab}e^{2\varphi }`$
$$D^bF_{ab}=18mA_bF_{a}^{}{}_{}{}^{b}+72m^2e^{2\varphi }A_a24me^{2\varphi }_a\varphi $$
(2.3)
$`6D^2\varphi 8(D\varphi )^2=R+{\displaystyle \frac{3}{4}}e^{2\varphi }F^2+360m^2e^{2\varphi }+288m^2A^2+96mA^b_b\varphi 36mD^bA_b`$ (2.4)
where $`F_{ab}`$ is the R-R sector vector and $`F_{ab}=_aA_b_bA_a`$ as usual. Note that we have also changed the convention for the Ricci curvature from that used in  to agree with the standard literature and have corrected some miss-prints.

The equations of motion 2.2,2.3 and 2.4 are certainly rather odd and cannot be obtained from an action . We also note here that these equations of motion are just the eleven-dimensional equations but written in a manner that only ten-dimensional Poincare symmetry is manifest (and with no dependence on $`y`$), i.e any solution of these equations is a solution of the MM-theory equations of motion. Only in the case $`m=0`$ does one recover the standard massless type IIA supergravity and the relation of M-theory to perturbative string theory. Finally we note naively the vector field $`A_a`$ has a tachyonic mass. However the complicated form of the equations, and the lack of an action formulation (and probably any suitable notion of energy) suggests that this is not as problematic as it may at first seem. This is further supported by the fact locally these equations of motion are the same as those of ordinary M-theory. Nevertheless it is compelling to assume that MM-theory (i.e. $`m0`$) is a sector of M-theory that should be seriously considered.

The same equations of motion can also be obtained through a sort of ‘Scherk-Schwarz’ dimensional reduction of eleven dimensional supergravity over a noncompact dimension . These authors also include the four-form and hence give the complete equations of motion. One can see that the vector $`A_a`$ has become massive by eating the scalar $`\varphi `$. In addition the four-form becomes massive by eating the three-form. While the construction presented in  is certainly very interesting, we would like to emphasize that it is distinct from the derivation of this massive IIA supergravity presented in . In particular, in  there is no Weyl connection, and the theory is obtained by reducing ordinary M-theory on a noncompact direction. More precisely, one may foliate eleven-dimensional Minkowski space with ten-dimensional de Sitter hyperboloids, and in the ‘generalized’ dimensional reduction of  one reduces along the direction orthogonal to the hyperboloids. Presumably, any attempt to compactify the direction transverse to the de Sitter hyperboloids will lead to some metric discontinuity. On the other hand, in  the theory is obtained by first introducing a non-trivial Weyl connection, as described above, and reducing MM-theory along a smooth circle. It would be interesting to better understand how these two constructions are related.

## 3 de Sitter space

If we turn off all the gauge potentials, it is straightforward to show that the only remaining equation is the Einstein equation:

$$R_{ab}=36m^2e^{2\varphi }g_{ab}$$
(3.1)
together with the “Maxwell” and “scalar” equations 2.3,2.4, which simply imply that the dilaton $`\varphi `$ is a constant. Thus, if we turn off all of the fields in this theory except gravity, we recover ten-dimensional de Sitter space. The effective cosomological constant is then given explictly in terms of the mass and scalar vev as

$$\mathrm{\Lambda }=576m^2e^{2\varphi },$$
(3.2)
It is of interest to further compactify this theory to four-dimensions. A first attempt might be to employ a sort of Freund-Rubin compactification that is familiar in the AdS cases. However an examination of the equations of motion found in  soon shows that there are no four-dimensional compactifications that are Poincare invariant unless the four-form and three-form vanish. This is effectively because the four-form has eaten the three-form to become massive. Therefore it is no longer possible to set the three form to zero without also setting the four-form to zero.

On the other hand, since we already have a positive cosmological constant in ten dimensions, it is not necessary to include additional fields to induce one. Indeed, if we consider the simplest vacuum ten-dimensional equation 3.1, corresponding to a constant $`\varphi `$ with all other fields vanishing, then we may solve it by compactifying on any $`(10D)`$-dimensional manifold $``$ with the ansatz

$$g_{ab}=\left(\begin{array}{cc}g_{\mu \nu }& 0\\ 0& g_{ij}\end{array}\right),$$
(3.3)
where $`\mu ,\nu =0,\mathrm{},D1`$ and $`i,j=1,..,10D`$. The equations of motion now slit into two independent conditions: $`R_{ij}^{(D)}=36m^2e^{2\varphi }g_{ij}`$ and $`R_{\mu \nu }^{(10D)}=36m^2e^{2\varphi }g_{\mu \nu }`$, i.e. the internal space has constant scalar curvature $`R^{(10D)}=36(10D)m^2e^{2\varphi }`$ and the spacetime has constant curvature $`R^{(D)}=36Dm^2e^{2\varphi }`$. Thus in particular the direct product of $`D`$-dimensional de Sitter space with a $`(10D)`$-dimensional sphere is a solution to the equations of motion.

We may lift these solutions to eleven dimensions following the compactification ansatz used in . In this case the four-form vanishes and the metric is

$$ds_{11}^2=e^{2\varphi /3}ds_{dS}^2+e^{2\varphi /3}ds_{S^{(10D)}}^2+e^{4\varphi /3}dy^2,$$
(3.4)
where $`\varphi `$ is constant, $`ds_{dS}^2`$ is the $`D`$-dimensional de Sitter metric, $`ds_{S^{(10D)}}^2`$ the $`(10D)`$-dimensional sphere metric and $`y`$ is a compact coordinate around $`S^1`$. In other words $`dS_D\times S^{(10D)}\times S^1`$ is a solution to MM-theory for any $`D`$. In the limit that $`m0`$ we simply recover flat eleven-dimensional Minkowski space with a single compact direction. On the other hand we could keep $`m0`$ and decompactify the $`S^1`$. This does not lead to a solution of ordinary eleven-dimensional supergravity. However by performing the field redefinition LABEL:redef (i.e. rescaling the metric by $`e^{4my}`$) we obtain flat eleven-dimensional Minkowski space constructed as a foliation by ten-dimensional de Sitter spaces , which certainly is a solution of M-theory. Note that now we may no longer compactify the $`y`$ dimension without introducing singularities. Thus M-theory and MM-theory are physically distinct.

## 4 No no-go theorems

It has been strongly argued that that de Sitter space cannot be embedded into eleven-dimensional supergravity . In the case presented here the no-go theorem of  does not apply because it assumes an action formulation in uncompactified eleven dimenions. The theorem of  also does not apply since it assumes that the starting point is the standard ($`k=0`$) eleven-dimensional supergravity . There have also been doubts raised as to whether or not de Sitter space could ever arise from string theory or M-theory . It has long been known that there is no de Sitter superalegbra (at least not acting on a Hilbert space). Therefore one should never find a supersymmetric de Sitter space solution. Furthermore, since there is no notion of positive energy in de Sitter space, one might wonder how it it could arise as a smooth solution to a supersymmetric theory where one expects that the supercharges guarantee that all physical states have positive energy. These concerns do seem to apply to MM-theory.

Even though the equations of motion 2.2,2.3 and 2.4 are, by construction, supersymmetric, the fact that there is no action means that Noether’s theorem can not be directly applied. Thus it is perfectly consistent that there is no conserved supercharge, even though the equations of motion are invariant under a continuous symmetry group.

This kind of obstruction is not uncommon. For example something rather similar occurs in $`N=2`$ gauge theories, such as the Seiberg-Witten effective action. In this case the equations of motion are invariant under $`SL(2,𝐑)`$ modular transformations that rotate $`a`$ and $`a_D`$, $`F_{\mu \nu }`$ and $`F_{\mu \nu }`$, i.e S-duality. However one does not expect that there is a “modular” charge because the action (which exists in this case) is not invariant under the modular group.

We expect something similar to occur here. Indeed in the construction of the theory the covariance of the eleven-dimensional equations of motion under Weyl transformations was used. However the eleven-dimensional action is certainly not Weyl invariant and there are no “Weyl” charges. For $`m0`$ the supersymmetries become mixed with the Weyl transformations. Therefore one does not expect conserved supercharges to arise since there is no conserved “Weyl” charge.

To see this in more detail we consider the usual supergravity supercharge obtained as an integral over a spacelike hypersurface of the supercurrent (for a recent discussion see )

$$\overline{ϵ}Q=𝑑\mathrm{\Sigma }_MS_ϵ^M=i𝑑\mathrm{\Sigma }_M\overline{ϵ}\mathrm{\Gamma }^{MNP}_N\psi _P\mathrm{},$$
(4.1)
where $`M,N=0,\mathrm{},10`$ and the ellipsis denotes less important terms. For our purposes it is sufficient to consider the linearised theory where $`ϵ`$ and $`\mathrm{\Gamma }^M`$ are constant and hence $`_MS_ϵ^M=0`$ is trivially satisfied.

Locally the equations of motion of the massive theory of section two differ only by the field redefinition LABEL:redef from those of M-theory. In this way we find that the linearised supercurrent in MM-theory is

$$\widehat{S}_ϵ^M=e^{\alpha my}\left(\overline{ϵ}\mathrm{\Gamma }^{MNP}_N\psi _P+2m\overline{ϵ}\mathrm{\Gamma }^{MyP}\psi _P\right)$$
(4.2)
and it is easy to see that conservation implies that $`\alpha =2`$. However, even though $`_M\widehat{S}_ϵ^M=0`$, the supercharge $`\overline{ϵ}Q`$ is not conserved since

$$_y\widehat{S}_ϵ^ydy0,$$
(4.3)
due to the fact that if $`y`$ is compact, $`\widehat{S}_ϵ^M`$ is multivalued. Thus MM-theory compactified on $`S^1`$ with a topologically non-trivial conformal connection has no globally conserved supercharge.

For example one can look for Killing spinors in the $`dS_{10}\times S^1`$ solution of section three, i.e. spinors satisfying $`\widehat{D}_Mϵ=0`$. Indeed locally such spinors exist and, in a coordinate system where the metric is $`ds_{11}^2=dt^2+e^{4mt}(dx_1^2+\mathrm{}+dx_9^2)+dy^2`$, satisfy $`_yϵ=2mϵ`$ and $`\mathrm{\Gamma }_{0y}ϵ=ϵ`$. However there are no Killing spinors that are globally defined around the $`S^1`$ and hence no supercharge.

## 5 de Sitter space on the world-volume of eight-branes

A D8-brane in IIA string theory couples to the ten-form field strength $`F_{10}`$ of the R-R sector. As noted by Polchinski , this ten-form is not dynamical - it is just a constant field which generates a uniform energy density, or ‘cosmological constant’. This cosmological term is proportional to the square of the mass term of the massive IIA supergravity theory derived by Romans . In the Romans theory, the mass term arises from a Higg’s mechanism in which the two-form “eats” the vector. In the massive theory of  the two-form is eaten by the the three-form and the scalar is eaten by the vector.

As described in , we may dualise the conformal connection $`k`$ to a ten-form $`F_{(10)}`$ using the eleven-dimensional Hodge star operator. This is analogous to the ten-form formulation of Romans theory in . When we do this we obtain a ten-form $`F_{10}`$ which is covariantly constant:

$$_{11}F_{10}=k.$$
(5.1)
We can then use this ten-form to write down a (truncated) action for the theory, in the sector where the dilaton is constant:

$$S=\frac{1}{2\kappa _{10}^2}d^{10}x\sqrt{g}\left(e^{2\varphi }R\frac{1}{2}e^{4\varphi }F_{10}^{}{}_{}{}^{2}\right).$$
(5.2)
Note first of all the factor of $`e^{4\varphi }`$ which appears in front of the 10-form. Thus the ten-form of this theory is not a R-R sector field and consequently the eight-branes are not D-branes. Furthermore, if we match dimensions in (1.6) we find that the tension ($`T`$) of a brane which couples electrically to $`F_{10}`$ must scale as

$$Te^\varphi $$
(5.3)
Thus if we assume that $`\varphi `$ is very large, i.e the M-theory limit of type IIA string theory, then it makes sense to think of an eight-brane as a ‘domain wall’, separating two phases (i.e., separating two bubbles of ten-dimensional Schwarzschild-de Sitter space). In , the trajectories of these eight-branes were worked out; furthermore, it is straightforward to see that the metric induced on the world-volumes of these eight-branes can typically be de Sitter (or de Sitter with a radiation term). Thus, we see that it is possible to get de Sitter both ‘on the eight-brane’ and ‘in the bulk’ of the theory. Presumably these results also apply to compactifications to lower dimensions.

## 6 Conclusion: Is inflation ‘natural’ in M-theory?

We have shown that de Sitter space can be obtained in a straightforward fashion by compactifying eleven-dimensional supergravity, which is the low-energy limit of ‘MM-theory’. As a cosmological theory the supergravity discussed here has other interesting features. For example it is possible to find a spacetime that admits half of the thirty-two supersymmetries and describes an inflating universe . Furthermore this theory leads to the novel suggestion that the universe is the solution to a supersymmetric system, but the lack of the supercharges has prevented us from seeing the supersymmetry, i.e., without supercharges it is not clear that there needs to be a bose-fermi degeneracy or any Goldstone fermions of broken supersymmetries. However, does this really mean that de Sitter space is a natural vacua of string theory?

In order to answer this, first note that we have focussed on a particular IIA supergravity theory, where the three-form has eaten the two-form. Hence there is no field to which F-strings can couple to electrically. In this sense, there are no ‘strings’ in this theory! Thus, it would seem that this theory has avoided any potential conflict between strings and de Sitter vacua simply because it is not a theory of strings. On the other hand, to the best of our knowledge, this theory is a perfectly respectable corner of the M-theory moduli space. We should always remember that $`p`$-brane democracy teaches us to respect all of the diverse and varied degrees of freedom which we may encounter in M-theory, no matter how bizarre these may seem at first glance.

Acknowledgements

The authors would like to thank Paul Howe, Chris Hull, Andreas Karch, Juan Maldacena, Peter West and Edward Witten for discussions and comments on a previous version of this paper. AC thanks the faculty and staff of the Theoretical Physics Group at Lawrence Berkeley National Lab for hospitality while this work was completed. AC is supported in part by funds provided by the U.S. Department of Energy (D.O.E.) under cooperative research agreement DE-FC02-94ER40818. NDL is suported by a PPARC five-year fellowship and in part by the PPARC special grant PPA/G/S/1998/0061.


text:
# Magnetic and Orbital States and Their Phase Transition of the Perovskite-Type Ti Oxides: Strong Coupling Approach

## 1 Introduction

Electronic and magnetic properties of perovskite-type transition-metal oxides with strong Coulomb correlations have recently attracted considerable interest from the viewpoint of a complex interplay of charge, spin and orbital degrees of freedom. The chemical formula of these compounds is $`RM\mathrm{O}_3`$, where $`R`$ denotes a trivalent rare-earth ion (i.e., La, Pr, Nd,…, Y) and $`M`$ is a transition-metal ion (i.e., Ti, V,…,Ni, Cu). This system is appropriate for a systematic study on the roles of orbital degrees of freedom since we can control a certain kind of lattice parameters as magnitudes of some structural distortions, which strongly affect the one-electron bandwidth, the lifting of the orbital-level degeneracy and the ways of orbital hybridization.

Theoretically, several single-band models have succeeded in explaining several properties. However, within single-band models, it is hard to explain such phenomena as magnetic orderings accompanied by orbital orderings. According to the pioneering work of Kugel and Khomskii, it is important to take account of the $`3d`$-level degeneracy when we consider the magnetic and electronic properties of these compounds . They have also pointed out that the magnetic ordering and the orbital ordering are closely related. Usually, $`M\mathrm{O}_6`$ octahedron in perovskite structure undergoes some lattice distortions which work as lowering of the symmetry and lifting of the level degeneracy. Consequently, the structure yields more complicated magnetic properties of these compounds.

Perovskite-type Ti oxides $`R\mathrm{TiO}_3`$ ($`R`$ being a trivalent rare-earth ion) is a typical Mott-Hubbard insulator . $`\mathrm{Ti}^{3+}`$ has a $`3d^1`$ configuration, and one of the threefold $`t_{2g}`$ orbitals is occupied at each transition-metal site ($`t_{2g}^1`$ configuration). They have also attracted interest since these systems show various magnetic and orbital ordered phases. Moreover, it is required to take the spin and orbital degrees of freedom into consideration on an equal footing to explain such rich phases.

The crystal structure is an orthorhombically distorted perovskite ($`\mathrm{GdFeO}_3`$-type distortion) in which the $`\mathrm{TiO}_6`$ octahedra forming the perovskite lattice tilt alternatingly. In this distortion, the unit cell contains four octahedra, as shown in Fig. 1. The magnitude of the distortion (in other words, degree of the Ti-O-Ti bond-angle distortion) depends on the ionic radii of the $`R`$ ion. With a small ionic radius of the $`R`$ ion, the lattice structure is more distorted and the bond angle is decreased more significantly from $`180^{}`$. For example, in $`\mathrm{LaTiO}_3`$, the bond angle is $`157^{}`$ ($`ab`$-plane) and $`156^{}`$ ($`c`$-axis), but $`144^{}`$ ($`ab`$-plane) and $`140^{}`$ ($`c`$-axis) in $`\mathrm{YTiO}_3`$ .

We can control the magnitude or the Ti-O-Ti bond angle by the use of solid-solution systems $`\mathrm{La}_{1y}\mathrm{Y}_y\mathrm{TiO}_3`$ or in $`R\mathrm{TiO}_3`$, by varying the $`R`$ ions from La, Pr, Nd,…, to Y. In particular, by varying the Y concentration in $`\mathrm{La}_{1y}\mathrm{Y}_y\mathrm{TiO}_3`$, we can control the bond angle almost continuously from $`156^{}`$ ($`y=0`$) to $`140^{}`$ ($`y=1`$). Mainly, the distortion has two kind of roles. One is the “band-width control”. Since the transfers of electrons on Ti $`3d`$ orbitals are governed by the super-transfer processes mediated by the O $`2p`$ states in perovskite-type transition-metal oxides, the Ti-O-Ti bond angle distortion causes the reduction of $`3d`$ $`t_{2g}`$-electron bandwidth $`W`$ critically. Another role of the Ti-O-Ti bond angle distortion is a symmetry relaxation of the indirect $`d`$-$`d`$ transfer between neighboring $`3d`$ orbitals with different symmetries. In the cubic-perovskite lattice with no distortion, an electron in an $`t_{2g}`$ orbital with a certain symmetry can transfer to that with the same symmetry at the neighboring site. On the other hand, the $`\mathrm{GdFeO}_3`$-type distortion relaxes the symmetry restriction and makes it possible for an electron in a $`t_{2g}`$ orbital with one symmetry to transfer to that with another symmetry at the neighboring site. In addition, the indirect transfers between neighboring $`t_{2g}`$ and $`e_g`$ orbitals are increased critically as the distortion increases. This is one of the reasons for a rich magnetic phase diagram as a function of the bond angle since the magnetic and orbital orderings are strongly associated with the way of orbital-hybridization as was studied previously by Kanamori , Goodenough , Kugel and Khomskii . In this paper, $`\mathrm{GdFeO}_3`$-type distortion is simulated by rotating the $`\mathrm{TiO}_6`$ octahedra by angle $`+\theta `$ and $`\theta `$ about the $`(1,1,1)`$ and $`(1,1,1)`$ axes with respect to the $`x`$, $`y`$, and $`z`$ axes.

In $`\mathrm{YTiO}_3`$, a $`d`$-type Jahn-Teller (JT) distortion has been observed in which the longer and shorter Ti-O bond lengths are $``$2.08 $`\AA `$ and $``$2.02 $`\AA `$, respectively . On the other hand, $`\mathrm{LaTiO}_3`$ exhibits a small or no JT distortion. In the $`d`$-type JT distortion, the elongated axes of the octahedra are parallel along the $`c`$-axis. In the JT distortion, antibonding character between Ti $`3d`$ and O $`2p`$ orbitals is reduced and the orbitals directed in the elongated direction are lowered in energy. For example, if the $`x`$-axis is elongated, among the threefold $`t_{2g}`$ orbitals, the $`xy`$ and $`zx`$ are lowered relative to the $`yz`$. As a result, in the $`d`$-type JT distortion the $`xy`$ and $`yz`$ orbitals are stabilized at sites 1 and 3 and the $`xy`$ and $`zx`$ orbitals are stabilized at sites 2 and 4. The JT distortion plays an important role on orbital and magnetic orderings.

Recently, electronic and magnetic phase diagrams have been investigated intensively as functions of the magnitude of a Ti-O-Ti bond angle distortion . In the less-distorted or in a La-rich($`y<0.6`$) region, the system shows an AFM ground state. In particular, $`\mathrm{LaTiO}_3`$ ($`y=0.0`$) shows a G-type AFM(AFM(G)) ground state with a magnetic moment of 0.45 $`\mu _\mathrm{B}`$, in which the spins are aligned antiferromagnetically in all directions . With increasing Y concentration or varying the $`R`$ site with smaller-sized ions (a decrease of the Ti-O-Ti bond angle), the N$`\stackrel{`}{\mathrm{e}}\mathrm{el}`$ temperature ($`T_N`$) decreases rapidly and is suppressed to almost zero, subsequently a FM ordering appears. This rapid decrease of $`T_N`$ is not well explained by the conventional models. Its origin is an issue of interest. In the relatively distorted or Y-rich region, the system has a FM ground state. In $`\mathrm{YTiO}_3`$ ($`y=1.0`$), the value of the magnetic moment is 0.84 $`\mu _\mathrm{B}`$ and the Curie temparature ($`T_C`$) takes $`30`$. This ferromagnetism is hardly explained by a simple single-band Hubbard model and requires consideration of the $`d`$-level degeneracy.

Strong suppressions of $`T_N`$ and $`T_C`$ around the AFM-FM transition point imply a continuous-type transition at $`T=0`$. At first sight, this is a puzzling feature, because we expect the first-order transition between completely different symmetry breaking at $`T=0`$ and $`T_N`$ and $`T_C`$ may remain nonzero at the transition point. Clarifying the mechanism of this continuous-type transition is the purpose of our study in this paper.

Recent model Hartree-Fock(HF) studies based on a multiband $`d`$-$`p`$ model have succeeded in reproducing the spin structures of both end compounds, $`\mathrm{LaTiO}_3`$ and $`\mathrm{YTiO}_3`$ . According to the studies, the $`t_{2g}^1`$ configuration in $`\mathrm{LaTiO}_3`$ with smaller $`\mathrm{GdFeO}_3`$-type distortion and with small or no JT distortion is well described by the spin-orbit ground state, out of which two states with antiparallel orbital and spin moments, $`\frac{1}{\sqrt{2}}(z^{}x^{}+iy^{}z^{})`$ and $`\frac{1}{\sqrt{2}}(z^{}x^{}iy^{}z^{})`$, with the $`z^{}`$-axis pointing in the (1,1,1)-direction in terms of the $`x`$, $`y`$ and $`z`$ axes are alternating between nearest neighbors, favored both by the spin-orbit interaction and by the super-exchange interaction. As a result, the AFM(G) state in which the spins point in the $`z^{}`$-direction is expected to be realized. In addition, the total energies of various spin and orbital structures are calculated as functions of the Ti-O-Ti bond angle in the large $`d`$-type JT distortion. As a result, in the large $`\mathrm{GdFeO}_3`$-type distortion, a FM solution accompanied by an orbital ordering was proved to be stabilized. Moreover, the band calculation for $`\mathrm{YTiO}_3`$ by the generalized gradient approximation (GGA) and the local spin-density-approximation (LSDA) in which the $`\mathrm{GdFeO}_3`$-type distortion is taken into account also succeeded in reproducing a FM spin state with an orbital ordering in $`\mathrm{YTiO}_3`$ .

In these weak coupling approach, however, the $`d`$-$`d`$ Coulomb interaction is treated in an approximate and averaged way while in perovskite-type Mn oxides, the importance of the interaction in the degenerate orbitals has been pointed out in terms of the magnetic and orbital ordering by Kanamori , Goodenough , Kugel and Khomskii . Actually, the intrasite Coulomb interaction is also much larger than the other leading energies of the parameters in Ti systems. The GGA and LSDA are also not sufficient for the description of the strongly localized electron states. It is well-known that the GGA and LSDA have a tendency to underestimate the magnitude of the band gaps. Although the FM state is obtained both in LSDA and GGA for $`\mathrm{YTiO}_3`$, that obtained in LSDA is metallic and that obtained in GGA is half-metallic, being in disagreement with the experimental result that $`\mathrm{YTiO}_3`$ is insulating with optical gap of 1.0 eV . Moreover, any magnetic solutions cannot be obtained for $`\mathrm{LaTiO}_3`$ in LSDA. These facts indicate that the electron correlation should be treated in more sophisticated way when we consider the electronic properties of these compounds.

Moreover, the magnetic and orbital states realized in the actual systems and the properties of their phase transitions are still controversial. If the JT distortion is small, the spin-orbit interaction is substantial for the electronic states of the Ti 3d electrons and hence, the system is well described by the spin-orbit ground state. On the other hand, in the region of large JT distortion, the energy splitting due to the JT distortion becomes comparable or larger than the spin-orbit level-splitting. The situation is no longer the same as that in the region of small JT distortion. The AFM phase realized in such a large JT distortion can be qualitatively different from that realized in $`\mathrm{LaTiO}_3`$. Thus the magnetic and orbital states realized in the moderately distorted region between $`\mathrm{LaTiO}_3`$ and $`\mathrm{YTiO}_3`$ are issues of interest. In addition, the nature of the magnetic phase transition, which is considered to occur in the large JT-distortion-region remains insufficiently clarified.

In this paper, we study the magnetic and the orbital orderings and their phase transitions in perovskite-type Ti oxides as functions of a Ti-O-Ti bond-angle distortion by using an effective spin and pseudospin Hamiltonian constructed through the second-order perturbational expansion with respect to the transfer terms in the limit of the strong Coulomb repulsion. In this Hamiltonian, the full degeneracy of Ti $`3d`$ orbitals and on-site Coulomb and exchange interactions are taken into account. In addition, effects of $`\mathrm{GdFeO}_3`$-type and JT distortions are also considered by modifications of the hopping integrals and splitting of the $`t_{2g}`$ and $`e_g`$ levels. Our approach is appropriate for the systematic study on the properties and mechanism of the magnetic and orbital phase transitions since the origin of the stabilization of magnetic and orbital ordered states are attributed to the second-order perturbational energy gains with respect to the indirect $`d`$-$`d`$ transfers and, moreover, their phase transition are caused by the competition of their energy gains. These energy gains are easily investigated in our approach by estimating the anisotropic transfer-amplitudes and the level-splitting energies which are driven by the lattice structure and several lattice distortions.

We show that:

* The $`e_g`$ orbital degrees of freedom play important roles on the magnetic phase transition in this system;
* as the $`\mathrm{GdFeO}_3`$-type distortion increases, the spin-exchange interaction along the $`c`$-axis changes from positive to negative due to the super-exchange processes mediated by the $`e_g`$ orbitals, but the orbital state does not change;
* the AFM-FM phase transition point is well described by the two-dimensional Heisenberg model so that $`T_N`$ and $`T_C`$ are suppressed to almost zero;
* large quantum fluctuations and anisotropy in the spin-wave dispersion are expected to be observed.

The organization of this paper is as follows. In Sec. 2, we explain how to construct the effective spin and pseudospin Hamiltonian of perovskite-type Ti oxides. In Sec. 3, numerical results calculated by utilizing a mean field approximation are presented. Sec. 4 is devoted to the summary and conclusions. A short version of this paper has been published , but this paper contains additional and more detailed results. In addition, in the previous paper, we simulated the $`\mathrm{GdFeO}_3`$-type distortion by rotating the $`\mathrm{TiO}_6`$ octahedra around the axes in the $`ab`$-plane, but in this paper, the distortion is simulated in a more realistic way.

## 2 Formalism

We start with the multiband $`d`$-$`p`$ model in which the full degeneracies of Ti $`3d`$ and O $`2p`$ orbitals as well as the on-site Coulomb and exchange interactions are taken into account. The Hamiltonian is given by

$$H^{dp}=H_{d0}+H_p+H_{tdp}+H_{tpp}+H_{\mathrm{on}\mathrm{site}},$$
(1)
with

$`H_{d0}={\displaystyle \underset{i,\gamma ,\sigma }{}}\epsilon _d^0d_{i,\gamma ,\sigma }^{}d_{i,\gamma ,\sigma },`$ (2)
$`H_p={\displaystyle \underset{j,l,\sigma }{}}\epsilon _pp_{j,l,\sigma }^{}p_{j,l,\sigma },`$ (3)
$`H_{tdp}={\displaystyle \underset{i,\gamma ,j,l,\sigma }{}}t_{i\gamma ,jl}^{dp}d_{i,\gamma ,\sigma }^{}p_{j,l,\sigma }+\text{h.c.},`$ (4)
$`H_{tpp}={\displaystyle \underset{j,l,j^{},l^{},\sigma }{}}t_{jl,j^{}l^{}}^{pp}p_{j,l,\sigma }^{}p_{j^{},l^{},\sigma }+\text{h.c.},`$ (5)
$`H_{\mathrm{on}\mathrm{site}}=H_u+H_u^{}+H_j+H_j^{},`$ (6)
where $`d_{i,\gamma ,\sigma }^{}`$ is a creation operator of an electron with spin $`\sigma (=,)`$ in the $`3d`$ orbital $`\gamma `$ at Ti site $`i`$ and $`p_{j,l,\sigma }^{}`$ is a creation operator of an electron with spin $`\sigma (=,)`$ in the $`2p`$ orbital $`l`$ at oxygen site $`j`$. Here, we choose the representation of the fourfold symmetry in the $`d`$-type JT distortion as the basis of $`3d`$ orbitals at each site, namely, $`xy`$, $`yz`$, $`zx`$, $`3y^2r^2`$ and $`z^2x^2`$ at site 1 and site 3 and $`xy`$, $`yz`$, $`zx`$, $`3x^2r^2`$ and $`y^2z^2`$ at site 2 and site 4 (see Fig. 3).

$`H_{d0}`$ and $`H_p`$ stand for the bare level energy of Ti $`3d`$ and O $`2p`$ orbitals, respectively. $`H_{tdp}`$ and $`H_{tpp}`$ are $`d`$-$`p`$ and $`p`$-$`p`$ hybridization term, respectively. The term $`H_{\mathrm{on}\mathrm{site}}`$ represents on-site $`d`$-$`d`$ Coulomb interactions. $`t_{i\gamma ,jl}^{}{}_{}{}^{dp}`$ and $`t_{jl,j^{}l^{}}^{}{}_{}{}^{pp}`$ are nearest-neighbor $`d`$-$`p`$ transfer and $`p`$-$`p`$ transfer given in terms of Slater-Koster parameters $`V_{pd\pi }`$, $`V_{pd\sigma }`$, $`V_{pp\pi }`$ and $`V_{pp\sigma }`$. $`H_{\mathrm{on}\mathrm{site}}`$ term consists of the following four contributions:

$`H_u={\displaystyle \underset{i,m}{}}ud_{i,m,}^{}d_{i,m,}d_{i,m,}^{}d_{i,m,},`$ (7)
$`H_u^{}={\displaystyle \underset{i,m>m^{},\sigma ,\sigma ^{}}{}}u^{}d_{i,m,\sigma }^{}d_{i,m,\sigma }d_{i,m^{},\sigma ^{}}^{}d_{i,m^{},\sigma ^{}},`$ (8)
$`H_j={\displaystyle \underset{i,m>m^{}\sigma ,\sigma ^{}}{}}jd_{i,m,\sigma }^{}d_{i,m^{},\sigma }d_{i,m^{},\sigma ^{}}^{}d_{i,m,\sigma ^{}},`$ (9)
$`H_j^{}={\displaystyle \underset{i,mm^{}}{}}j^{}d_{i,m,}^{}d_{i,m^{},}d_{i,m,}^{}d_{i,m^{},},`$ (10)
where $`H_u`$ and $`H_u^{}`$ are the intra- and inter-orbital Coulomb interactions and $`H_j`$ and $`H_j^{}`$ denote the exchange interactions. The term $`H_j`$ is the origin of the Hund’s rule coupling which strongly favors the spin alignment in the same direction on the same atoms. The term $`H_j^{}`$ gives the $``$-pair transfer between the $`3d`$-orbitals on the same Ti atom. These interactions are expressed by using Kanamori parameters, $`u`$, $`u^{}`$, $`j`$ and $`j^{}`$ which satisfy the following relations ;

$`u`$ $`=`$ $`U+{\displaystyle \frac{20}{9}}j,`$ (11)
$`u^{}`$ $`=`$ $`u2j,`$ (12)
$`j`$ $`=`$ $`j^{}.`$ (13)
Here, $`U`$ gives a magnitude of the multiplet-averaged $`d`$-$`d`$ Coulomb interaction. The charge-transfer energy $`\mathrm{\Delta }`$, which describes the energy difference between occupied O $`2p`$ and unoccupied Ti $`3d`$ levels, is defined by using $`U`$ and energies of the bare Ti $`3d`$ and O $`2p`$ orbitals $`\epsilon _d^0`$ and $`\epsilon _p`$ as follows,

$$\mathrm{\Delta }=\epsilon _d^0+U\epsilon _p,$$
(14)
since the characteristic unoccupied $`3d`$ level energy on the singly occupied Ti site is $`\epsilon _d^0+U`$. The values of $`\mathrm{\Delta }`$, $`U`$ and $`V_{pd\sigma }`$ are estimated by the cluster-model analyses of valence-band and transition-metal $`2p`$ core-level photoemission spectra . We take the values of these parameters as $`\mathrm{\Delta }=7.0`$ eV, $`U=4.0`$ eV, $`V_{pd\sigma }=2.2`$ eV and $`j=0.64`$ eV throughout the present calculation. The ratio $`V_{pd\sigma }/V_{pd\pi }`$ is fixed at $`2.16`$, and $`V_{pp\sigma }`$ and $`V_{pp\pi }`$ at 0.60 eV and $`0.15`$ eV, respectively . The effects of the $`\mathrm{GdFeO}_3`$-type distortion are considered through the $`d`$-$`p`$ transfer integrals which is defined by using the Slater-Koster’s parameters . The effects of the $`d`$-type JT distortion are also considered. The magnitude of the distortion can be denoted by the ratio $`[V_{pd\sigma }^s`$/$`V_{pd\sigma }^l]^{1/3}`$; here, $`V_{pd\sigma }^s`$ and $`V_{pd\sigma }^l`$ are the transfer integrals for the shorter and longer Ti-O bonds. The value for $`\mathrm{YTiO}_3`$ estimated using Harrison’s rule  takes $``$1.036. In order to reveal the nature of the magnetic phase transition and the origin of the rapid suppression of $`T_N`$, we focus on the situation near the phase boundary between AFM and FM phases. The value of ratio $`[V_{pd\sigma }^s/V_{pd\sigma }^l]^{1/3}`$ is fixed at 1.030, which is expected to be realized near the phase boundary under the assumption of linear decrease as a function of the bond angle from 1.036 ($`\mathrm{YTiO}_3`$) to 1.00 ($`\mathrm{LaTiO}_3`$). Under the JT distortion, the $`t_{2g}`$ level-splitting energy $`\mathrm{\Delta }_{t_{2g}}`$ is estimated to be 0.050 eV. Since the $`t_{2g}`$ level-splitting due to the spin-orbit interaction is sufficiently small in comparison with $`\mathrm{\Delta }_{t_{2g}}`$, we neglect the spin-orbit interaction through the present calculations.

In the path-integral formalism, the expression of the partition function is given by

$$Z=𝒟\overline{d}_{i,\gamma ,\sigma }𝒟d_{i,\gamma ,\sigma }𝒟\overline{p}_{j,l,\sigma }𝒟p_{j,l,\sigma }\mathrm{exp}\left[_0^\beta d\tau L(\tau )\right],$$
(15)
with

$`L(\tau )=H^{dp}(\tau )`$ $`+{\displaystyle \underset{i,\gamma ,\sigma }{}}\overline{d}_{i,\gamma ,\sigma }(_\tau \mu )d_{i,\gamma ,\sigma }`$ (16)
$`+{\displaystyle \underset{j,l,\sigma }{}}\overline{p}_{j,l,\sigma }(_\tau \mu )p_{j,l,\sigma },`$
where $`\tau `$ denotes the imaginary time introduced in the path-integral formalism and $`\overline{d}_{i,\gamma ,\sigma }`$, $`d_{i,\gamma ,\sigma }`$, $`\overline{p}_{j,l,\sigma }`$ and $`p_{j,l,\sigma }`$ are the Grassman-variables corresponding to the operators $`d_{i,\gamma ,\sigma }^{}`$, $`d_{i,\gamma ,\sigma }`$, $`p_{j,l,\sigma }^{}`$ and $`p_{j,l,\sigma }`$, respectively. By using the Matsubara-frequency representation:

$`d_{i,\gamma ,\sigma }(\tau )={\displaystyle \frac{1}{\sqrt{\beta }}}{\displaystyle \underset{\omega _n}{}}d_{i,\gamma ,\sigma }(\omega _n)e^{i\omega _n\tau },`$ (17)
$`p_{j,l,\sigma }(\tau )={\displaystyle \frac{1}{\sqrt{\beta }}}{\displaystyle \underset{\omega _n}{}}p_{j,l,\sigma }(\omega _n)e^{i\omega _n\tau },`$ (18)
we have

$`Z={\displaystyle }`$ $`𝒟\overline{d}_{i,\gamma ,\sigma }(\omega _n)𝒟d_{i,\gamma ,\sigma }(\omega _n)𝒟\overline{p}_{j,l,\sigma (\omega _n)}𝒟p_{j,l,\sigma }(\omega _n)`$ (19)
$`\times \mathrm{exp}\left[{\displaystyle \underset{\omega _n}{}}L(\omega _n)\right]`$
with

$`L(\omega _n)`$ $`=`$ $`{\displaystyle \underset{i,\gamma ,\sigma }{}}\overline{d}_{i,\gamma ,\sigma }(i\omega _n+\epsilon _d^0\mu )d_{i,\gamma ,\sigma }`$ (20)
$`+{\displaystyle \underset{j,l,\sigma }{}}\overline{p}_{j,l,\sigma }(i\omega _n+\epsilon _p\mu )p_{j,l,\sigma }`$
$`+{\displaystyle \underset{i,\gamma ,j,l,\sigma }{}}t_{im,jl}^{dp}\overline{d}_{i,\gamma ,\sigma }p_{j,l,\sigma }+\text{c.c.}`$
$`+{\displaystyle \underset{j,l,j^{},l^{}\sigma }{}}t_{jl,j^{}l^{}}^{pp}\overline{p}_{j,l,\sigma }p_{j^{},l^{},\sigma }+\text{c.c.}`$
$`+H_{\mathrm{on}\mathrm{site}}(\omega _n).`$
After integrating over the $`\overline{p}`$ and $`p`$, the partition function is rewritten as

$$Z=𝒟\overline{d}_{i,\gamma ,\sigma }(\omega _n)𝒟d_{i,\gamma ,\sigma }(\omega _n)\mathrm{exp}\left[\underset{\omega _n}{}L_d(\omega _n)\right],$$
(21)
where

$`L_d(\omega _n)={\displaystyle \underset{i,\gamma ,\sigma }{}}`$ $`\overline{d}_{i,\gamma ,\sigma }(i\omega _n+\epsilon _d^0\mu )d_{i,\gamma ,\sigma }`$
$`+{\displaystyle \underset{\omega _n}{}}{\displaystyle \underset{i,\gamma ,i^{},\gamma ^{},\sigma }{}}{\displaystyle \underset{j,l,j^{},l^{}}{}}`$ $`\overline{d}_{i,\gamma ,\sigma }\left[t_{i\gamma ,jl}^{dp}(H_{jl,j^{}l^{}}^1(i\omega _n))t_{i^{}\gamma ^{},j^{}l^{}}^{dp}\right]d_{i^{},\gamma ^{},\sigma }`$ (22)
$`+H_{\mathrm{on}\mathrm{site}}(\omega _n).`$
Here, a matrix $`H_{jl,j^{}l^{}}(i\omega _n)`$ takes the form

$$H_{jl,j^{}l^{}}(i\omega _n)=(i\omega _n+(\epsilon _p\mu ))\delta _{jl;j^{}l^{}}t_{jl,j^{}l^{}}^{pp}.$$
(23)
Substituting $`i\omega _n`$ in $`H_{jl,j^{}l^{}}^1(i\omega _n)`$ with characteristic energies of a $`3d`$ electron, we can obtain the expressions of the effective $`d`$-$`d`$ transfers and $`3d`$ level energies as follows;

$`t_{i\gamma ,i^{}\gamma ^{}}^{dd}`$ $`=`$ $`\{\begin{array}{cc}_{j,l,j^{},l^{}}H_{jl,j^{}l^{}}^1(\epsilon _d^0+u\mu )t_{i\gamma ,jl}^{dp}t_{i^{}\gamma ^{},j^{}l^{}}^{dp}\hfill & \\ \text{for}\text{Case}a)\hfill & \\ & \\ _{j,l,j^{},l^{}}H_{jl,j^{}l^{}}^1(\epsilon _d^0+u^{}\mu )t_{i\gamma ,jl}^{dp}t_{i^{}\gamma ^{},j^{}l^{}}^{dp}\hfill & \\ \text{for}\text{Case}b),\hfill & \end{array}`$ (29)
$`\epsilon _{di,\gamma }`$ $`=`$ $`\epsilon _d^0+{\displaystyle \underset{j,l,j^{},l^{}}{}}H_{jl,j^{}l^{}}^1(\epsilon _d^0+U\mu )t_{i\gamma ,jl}^{dp}t_{i\gamma ,j^{}l^{}}^{dp}.`$ (30)
The case a) denotes the processes which contain the doubly-occupied-orbital states before or after the electron transfer to a neighboring site. On the other hand, the case b) denotes the processes with no doubly-occupied-orbital states (see Fig. 4). As a result, the ”effective” multiband Hubbard Hamiltonian derived from the multiband $`d`$-$`p`$ model has the form;

$$H^{\mathrm{mH}}=H_d^{\mathrm{mH}}+H_{tdd}^{\mathrm{mH}}+H_{\mathrm{on}\mathrm{site}},$$
(31)
with

$`H_d^{\mathrm{mH}}={\displaystyle \underset{i,m,\sigma }{}}\epsilon _{di,m}d_{i,m,\sigma }^{}d_{i,m,\sigma },`$ (32)
$`H_{tdd}^{\mathrm{mH}}={\displaystyle \underset{i,m,i^{},m^{},\sigma }{}}t_{im,i^{}m^{}}^{dd}d_{i,m,\sigma }^{}d_{i^{},m^{},\sigma }+\text{h.c.},`$ (33)
$`H_{\mathrm{on}\mathrm{site}}=H_u+H_u^{}+H_j+H_j^{},`$ (34)
By $`H_d^{\mathrm{mH}}`$, we express the level energies of Ti $`3d`$ orbitals under the influence of the crystal fields in the $`d`$-type JT distortion with

$$\epsilon _{di,m}=\{\begin{array}{cc}\epsilon _{dl}\hfill & \text{for}m=1,3,\hfill \\ \epsilon _{dl}+\mathrm{\Delta }_{t_{2g}}\hfill & \text{for}m=2,\hfill \\ \epsilon _{dl}+\mathrm{\Delta }_{e_gl}\hfill & \text{for}m=4,\hfill \\ \epsilon _{dl}+\mathrm{\Delta }_{e_gh}\hfill & \text{for}m=5.\hfill \end{array}$$
(35)
Here, $`m=1,3`$ are lower $`t_{2g}`$ levels, $`m=2`$ is a higher $`t_{2g}`$ level and $`m=4`$ and $`m=5`$ are lower and higher $`e_g`$ levels, respectively. The $`\mathrm{\Delta }_{t_{2g}}`$, $`\mathrm{\Delta }_{e_gh}`$ and $`\mathrm{\Delta }_{e_gl}`$ denote the level-splitting energies measured from lower $`t_{2g}`$ level as shown in Fig. 3. It should be noted that the same indices of energy levels at different sites do not necessarily correspond to the orbitals with the same symmetry. $`H_{tdd}^{\mathrm{mH}}`$ is a $`d`$-$`d`$ super-transfer term.

Among the energy parameters in the multiband Hubbard Hamiltonian, the on-site Coulomb interactions have the largest energy scale. Since the electron filling of the present compounds is kept at $`d^1`$ configuration on average, the on-site Coulomb interactions drive the compounds to the Mott insulating state with suppressed charge fluctuations. Therefore, starting with the multiband Hubbard Hamiltonian, we can derive an effective Hamiltonian in the low-energy region on the subspace of states only with singly occupied $`t_{2g}`$ orbitals at each transition-metal site by utilizing a second-order perturbation theory. The states of $`3d`$ electron localized at the transition-metal sites can be represented by two quantum numbers, the $`z`$-component of the spin $`S_z`$ and the number of the occupied orbitals. When one of the twofold lower $`t_{2g}`$ orbitals is occupied at each site, we can describe the electronic states using a spin-1/2 operators, which we call the pseudospin $`𝝉`$. We can describe the occupied energy-level 1 by a quantum number $`\tau _z=1/2`$, and level 3 by $`\tau _z=+1/2`$. We follow an approach similar to the well-known Kugel-Khomskii formulation . We express the $`3d`$ electron operators in terms of S and $`𝝉`$ to arrive at the effective spin and pseudospin Hamiltonian:

$$H_{\mathrm{eff}}=\stackrel{~}{H}_d^{\mathrm{mH}}+H_{t_{2g}}+H_{e_g},$$
(36)
where

$$\stackrel{~}{H}_d^{\mathrm{mH}}=\underset{i,\sigma ,m,=1,2,3}{}\epsilon _{di,m}d_{i,m,\sigma }^{}d_{i,m,\sigma }.$$
(37)
The first term $`\stackrel{~}{H}_d^{\mathrm{mH}}`$ is obtained from the zeroth-order perturbational processes. The second term $`H_{t_{2g}}`$ is obtained from the second-order perturbational processes whose intermediate states contain only $`t_{2g}`$-orbital degrees of freedom. The third term $`H_{e_g}`$ is obtained from the second-order perturbational processes whose intermediate states contain $`e_g`$-orbital degrees of freedom. In this Hamiltonian, the exchange interactions between neighboring spins and orbitals are characterized by the energies in the intermediate states in the perturbational processes. The spin configuration in the system is determined by the competition of the perturbational energy gains which depend on the orbital states and amplitudes of the anisotropic transfer-integrals. Moreover, in this Hamiltonian, the spin and orbital configurations are not determined independently. The terms $`H_{t_{2g}}`$ and $`H_{e_g}`$ are described by products of spin and pseudospin operators since the second-order perturbational processes simultaneously change both spin and orbital states in adjacent sites. In this sense, spin and orbital degrees of freedom strongly couple with each other.

In this Hamiltonian, the $`e_g`$-orbital degrees of freedom are taken into account as virtual states of perturbational processes. It is considered that if the energy splitting between $`t_{2g}`$ and $`e_g`$ levels ($`\mathrm{\Delta }_{e_g}`$) is sufficiently large relative to that due to the JT distortion or a characteristic energy scale of low-energy excitations, the relevant electronic orbitals for low-energy excitations or ground-state properties are the $`t_{2g}`$ orbitals, and the $`e_g`$-orbital degrees of freedom are negligible. However, in perovskite-type Ti oxides, this energy splitting is rather small relative to the other perovskite-type transition-metal oxides since the charge-transfer energy is relatively large. We can approximately estimate the difference $`\mathrm{\Delta }_{e_g}`$ as follows,

$$\mathrm{\Delta }_{e_g}3\frac{V_{pd\sigma }^2}{\mathrm{\Delta }}4\frac{V_{pd\pi }^2}{\mathrm{\Delta }},$$
(38)
where $`V_{pd\sigma }`$ and $`V_{pd\pi }`$ are the Slater-Koster parameters for the $`p`$-$`d`$ transfer. The expression of Eq. (38) can be easily obtained by Slater and Koster’s relations . In $`R\mathrm{TiO}_3`$ case, this value takes about 1.4 eV. The order of energy reduction due to the virtual transfer mediated by a singly-occupied $`t_{2g}`$ state is given by $`\frac{t^2}{u}=\frac{t^2}{(u^{}+2j)}`$ and that mediated by an unoccupied $`e_g`$ state is $`\frac{t^2}{(u^{}+\mathrm{\Delta }_{e_g})}`$. Since the values of $`\mathrm{\Delta }_{e_g}`$ and $`2j`$ are comparable in $`R\mathrm{TiO}_3`$, $`\frac{t^2}{(u^{}+\mathrm{\Delta }_{e_g})}`$-terms are not negligible compared to the $`\frac{t^2}{u}`$-terms. Hence, the $`e_g`$-orbital degrees of freedom cannot be neglected even in the low-energy region so that we take them into consideration as virtual states of the perturbational processes. In general, the charge-transfer energy $`\mathrm{\Delta }`$ gradually increases as the atomic number of the transition-metal decreases.

In addition, we have also examined the effective Hamiltonian on the subspace of states in which an electron occupies not only twofold lower $`t_{2g}`$ levels but also a higher $`t_{2g}`$ level in the JT distortion at each site by replacing with a pseudospin representation whose magnitude takes $`1`$. However, in the large JT distortion as $`[V_{pd\sigma }^s`$/$`V_{pd\sigma }^l]^{1/3}=1.030`$ in the present case, the occupancy of the higher $`t_{2g}`$ level is close to zero so that the results are not changed from those obtained by using the Hamiltonian Eq. (36).

## 3 Numerical Results and Discussions

In this section, we present the numerical results calculated by applying a mean-field approximation to the effective spin and pseudospin Hamiltonian introduced in the previous section. We have introduced the following averages $`S_{\gamma _1}`$, $`\tau _{\gamma _1}`$ and $`S_{\gamma _1}\tau _{\gamma _2}`$ with $`\gamma _1,\gamma _2=x,y`$ and $`z`$ as the mean fields at each site in the $`\mathrm{GdFeO}_3`$-type unit cell, which are to be determined self-consistently.

We have calculated the total energies of various spin and orbital configurations as functions of the bond angle. Without the $`\mathrm{GdFeO}_3`$-type distortion or in the small distortion region ($`\mathrm{}`$Ti-O-Ti$`=180^{}151^{}`$), FM solution with ($`yz,xy,xy,zx`$)-type orbital ordering in which site 1, 2, 3 and 4 are dominantly occupied by $`yz,xy,xy`$, and $`zx`$, respectively (FM1 solution) is stabilized. We can specify the orbital state realized in the FM1 solution by using two angles $`\theta _1`$ and $`\theta _2`$ as follows,

$`\mathrm{site}`$ $`1;\mathrm{cos}\theta _1|yz>+\mathrm{sin}\theta _1|xy>,`$ (39)
$`\mathrm{site}`$ $`2;\mathrm{cos}\theta _2|zx>+\mathrm{sin}\theta _2|xy>,`$
$`\mathrm{site}`$ $`3;\mathrm{cos}\theta _2|yz>+\mathrm{sin}\theta _2|xy>,`$
$`\mathrm{site}`$ $`4;\mathrm{cos}\theta _1|zx>+\mathrm{sin}\theta _1|xy>.`$
In Fig. 5, the angles $`\theta _1`$ and $`\theta _2`$ are plotted as functions of the Ti-O-Ti bond angle. Without the $`\mathrm{GdFeO}_3`$-type distortion ($`\mathrm{}`$Ti-O-Ti$`=180^{}`$), complete ($`yz,xy,xy,zx`$)-type occupation is realized. With increasing the $`\mathrm{GdFeO}_3`$-type distortion, the occupations of the $`xy`$, $`zx`$, $`yz`$ and $`xy`$ orbitals gradually increase at site 1, 2, 3 and 4, respectively.

In this orbital ordering, the neighboring occupied orbitals are approximately orthogonal and electron-transfers from the occupied orbitals are restricted to neighboring unoccupied orbitals. This spin and orbital configuration is favored both by transfers and by the exchange interaction $`j`$ in the small $`\mathrm{GdFeO}_3`$-type distortion. However, it should be noted that in our study, the JT-distortion parameter is fixed at a large value in order to focus on the situation realized near the phase boundary. On the contrary, in $`\mathrm{LaTiO}_3`$ or in the less distorted region, there is no JT distortion and spin-orbit ground state is considered to be realized. So that, the AFM(G) state is not reproduced in this calculation even in the less distorted region. In addition, we should note that the FM1 solution which is stabilized in small $`\mathrm{GdFeO}_3`$-type and large JT distortions is not realized in the actual systems. By moderately decreasing the Ti-O-Ti bond angle (increasing the $`\mathrm{GdFeO}_3`$-type distortion), the A-type AFM(AFM(A)) solution with another type of orbital ordering is stabilized rather than the FM1 solution around $`\mathrm{}`$Ti-O-Ti $`151^{}`$. With further decreasing of the Ti-O-Ti bond angle, a FM state accompanied by an orbital ordering is stabilized again. The type of the orbital ordering in this FM phase is similar to that in the AFM(A) phase. Hereafter, we refer to this FM state as FM2. The AFM to FM phase transition observed in the actual system corresponds to this AFM(A) to FM2 phase transition. In Fig. 6, total energies of the AFM(A), FM2 and AFM(G) states are plotted near the phase boundary. The AFM(G) solution has much higher energy relative to other two solutions. The AFM(A) to FM2 phase transition occurs at $`\mathrm{}`$Ti-O-Ti$`142^{}`$.

We can specify the orbital states realized in the AFM(A) and FM2 solutions by using the angle $`\theta _{\mathrm{AFM}(\mathrm{A})}`$ and $`\theta _{\mathrm{FM2}}`$ as,

$`\mathrm{site}`$ $`1;\mathrm{cos}\theta _x|xy>+\mathrm{sin}\theta _x|yz>,`$ (40)
$`\mathrm{site}`$ $`2;\mathrm{cos}\theta _x|xy>+\mathrm{sin}\theta _x|zx>,`$
$`\mathrm{site}`$ $`3;\mathrm{cos}\theta _x|xy>+\mathrm{sin}\theta _x|yz>,`$
$`\mathrm{site}`$ $`4;\mathrm{cos}\theta _x|xy>+\mathrm{sin}\theta _x|zx>,`$
where $`x=`$ AFM(A), FM2.

In Fig. 7, the angles for the AFM(A) and FM2 solutions ($`\theta _{\mathrm{AFM}(\mathrm{A})},\theta _{\mathrm{FM2}}`$) are plotted. The difference between the $`\theta _{\mathrm{AFM}(\mathrm{A})}`$ and $`\theta _{\mathrm{FM2}}`$ is very small and both take almost the same value ($`45^{}`$). This indicates that the way of the orbital ordering changes only little through the magnetic phase transition. Hereafter, we refer to the orbital state realized in the AFM(A) and FM2 phases as ($`yz,zx,yz,zx`$)-type orbital order.

In Fig. 8, the absolute values of the spin-independent energy gains due to the second-order perturbations ($`E_{\mathrm{gain}}`$($`S`$-indep.)) are plotted for the stabilized spin and orbital structures. The figure shows that ($`yz,xy,xy,zx`$)-type to ($`yz,zx,yz,zx`$)-type orbital state phase transition accompanied by a large jump of the energy-gain occurs at $`151^{}`$ and the value increases rapidly as the bond angle decreases in the ($`yz,zx,yz,zx`$)-type orbital order region. This indicates that the ($`yz,zx,yz,zx`$)-type orbital order is strongly favored as Ti-O-Ti bond angle is decreased. As the $`\mathrm{GdFeO}_3`$-type distortion increases, the indirect hybridization between the neighboring $`t_{2g}`$ orbitals and $`e_g`$ orbitals increases. Since the hybridizations between neighboring $`e_g`$ and O $`2p`$ orbitals have a $`\sigma `$-bonding character, amplitudes of the transfers between these orbitals are critically increased by the distortion. Hence, the $`e_g`$-orbital degrees of freedom becomes indispensable for the stability of the ($`yz,zx,yz,zx`$)-type orbital ordering and the orbital ordering is strongly stabilized with increasing the $`\mathrm{GdFeO}_3`$-type distortion because of the large amplitudes of transfers toward neighboring $`e_g`$ orbitals. Actually, within the model which does not contain the $`e_g`$-orbital degrees of freedom, only the FM solution with ($`yz,xy,xy,zx`$)-type orbital order (FM1) is stabilized and the ($`yz,zx,yz,zx`$)-type orbital state does not have any stable solutions. Moreover, the energy of the FM1 state increases as the magnitude of the $`\mathrm{GdFeO}_3`$-type distortion is increased as shown in Fig. 9 (upper panel). This tendency is consistent with the fact that $`t_{2g}`$ bandwidth is reduced as the Ti-O-Ti bond angle decreases. The orbital state realized in this FM1 solution can also be specified by utilizing two angles $`\theta _1`$ and $`\theta _2`$ as Eq. (39). The angles $`\theta _1`$ and $`\theta _2`$ are plotted in Fig. 9 (lower panel).

The AFM(A)-to-FM2 phase transition is identified as the transition where the sign of the spin-exchange interaction along the $`c`$-axis changes from negative to positive while that in the $`ab`$-plane is constantly negative. The constant FM coupling in the $`ab`$-plane under the ($`yz,zx,yz,zx`$)-type orbital state can be easily understood. In the $`ab`$-plane, the neighboring orbitals are approximately orthogonal to each other. Hence, the FM spin configuration is favored through Hund’s rule coupling interaction. However, the emergence of the FM2 phase is not understood straightforwardly since the neighboring orbitals along the $`c`$-axis are not orthogonal. By considering the transfers from an occupied orbital to neighboring $`e_g`$ orbitals, this is understood schematically as follows. At this stage, based on the fact that the orbital state hardly changes between two phases, we fix the angle $`\theta _{\mathrm{AFM}(\mathrm{A})}`$ and $`\theta _{\mathrm{FM2}}`$ at $`45^{}`$. Namely, we assume that an electron occupies $`\frac{1}{\sqrt{2}}(xy+yz)`$, $`\frac{1}{\sqrt{2}}(xy+zx)`$, $`\frac{1}{\sqrt{2}}(xy+yz)`$ and $`\frac{1}{\sqrt{2}}(xy+zx)`$ at sites 1, 2, 3, and 4, respectively through the phase transition. In addition, we use the representation of the cubic symmetry $`x^2y^2`$ and $`3z^2r^2`$ for the $`e_g`$ orbitals for intuitive understanding. Let us consider the energy gain of an electron in the $`\frac{1}{\sqrt{2}}(xy+yz)`$ orbital at site 1, which is caused by the second-order perturbational processes with respect to the transfers along the $`c`$-axis (i.e., the transfers between site 1 and site 3). In the large $`\mathrm{GdFeO}_3`$-type distortion, the $`\frac{1}{\sqrt{2}}(xy+yz)`$ orbital at site 1 mainly hybridizes with the $`yz`$ and $`3z^2r^2`$ orbitals at site 3 along the $`z`$ direction relative to the other orbitals. For example, the transfer amplitudes between $`yz`$ at site 1 and $`zx`$ or $`xy`$ orbitals at site 3 are smaller by as much as $`10^2`$ than those between $`yz`$ at site 1 and $`yz`$ or $`3z^2r^2`$ orbitals at site 3. When the $`\frac{1}{\sqrt{2}}(xy+yz)`$ orbital at site 3 is occupied by an electron, the second-order perturbational energy gain of an electron in the $`\frac{1}{\sqrt{2}}(xy+yz)`$ orbital at site 1 depends on the spin configuration between site 1 and site 3. When the spins of electrons on site 1 and site 3 are antiparallel, the absolute value of the energy gain can be written approximately as follows (see Fig. 10(a)),

$$\frac{t_1^2}{u^{}}+\frac{t_2^2}{u}+\frac{t_3^2}{u^{}+\mathrm{\Delta }_{e_g}}.$$
(41)
Here, $`t_1`$ represents the transfer between $`\frac{1}{\sqrt{2}}(xy+yz)`$ at site 1 and $`\frac{1}{\sqrt{2}}(xy+yz)`$ at site 3, and $`t_2`$ represents that between $`\frac{1}{\sqrt{2}}(xy+yz)`$ at site 1 and $`\frac{1}{\sqrt{2}}(xy+yz)`$ at site 3, and $`t_3`$ represents that between $`\frac{1}{\sqrt{2}}(xy+yz)`$ at site 1 and $`3z^2r^2`$ at site 3, and $`\mathrm{\Delta }_{e_g}`$ denotes the level-energy difference between $`t_{2g}`$ and $`e_g`$ level in the cubic crystal field.

On the other hand, when the spins are parallel, transfer to the $`\frac{1}{\sqrt{2}}(xy+yz)`$ orbital is forbidden by Pauli’s principle but the energies of the intermediate states in which two electrons occupy different orbitals are reduced by the intrasite exchange interaction $`j`$ (see Fig. 10(b)). Consequently, the absolute value of the energy gain can be written as

$`{\displaystyle \frac{t_1^2}{u^{}j}}`$ $`+`$ $`{\displaystyle \frac{t_3^2}{u^{}+\mathrm{\Delta }_{e_g}j}}`$ (42)
$``$ $`{\displaystyle \frac{t_1^2}{u^{}}}+{\displaystyle \frac{t_1^2j}{u^2}}+{\displaystyle \frac{t_3^2}{u^{}+\mathrm{\Delta }_{e_g}}}+{\displaystyle \frac{t_3^2j}{(u^{}+\mathrm{\Delta }_{e_g})^2}}.`$
Therefore, the spin configuration between site 1 and site 3 is determined by the competition between the following two energies, $`\frac{t_2^2}{u}`$ and $`\frac{t_1^2j}{u^2}+\frac{t_3^2j}{(u^{}+\mathrm{\Delta }_{e_g})^2}`$. In Fig. 11 (upper panel), the values of these energies are plotted as functions of the bond angle. As the $`\mathrm{GdFeO}_3`$-type distortion increases, the indirect hybridizations between neighboring $`t_{2g}`$ orbitals are decreased and those between neighboring $`t_{2g}`$ orbitals and $`e_g`$ orbitals are increased. Consequently, the value of $`t_2^2/u`$ is decreased and that of $`t_3^2j/(u^{}+\mathrm{\Delta }_{e_g})^2`$ is increased, resulting in the crossing of the two energies as the bond angle is decreased. Moreover, since the hybridization between neighboring $`e_g`$ and $`t_{2g}`$ orbitals mediated by O $`2p`$ orbitals (i.e., $`t_3`$) becomes to have a $`\sigma `$-bonding character with the $`\mathrm{GdFeO}_3`$-type distortion, the amplitudes of the $`t_3`$ and $`t_3^2j/(u^{}+\mathrm{\Delta }_{e_g})^2`$ are critically increased.

On the basis of the above discussions, we can well describe this system by the following Heisenberg model as long as the ($`yz,zx,yz,zx`$)-type orbital order is strongly stabilized and hardly affected by the change in the spin configuration,

$$H_{\mathrm{Heis}}=J_{\mathrm{Heis}}^c\underset{i,j}{\overset{c}{}}𝑺_i𝑺_j+J_{\mathrm{Heis}}^{a,b}\underset{i,j}{\overset{a,b}{}}𝑺_i𝑺_j,$$
(43)
with

$`J_{\mathrm{Heis}}^{a,b}`$ $`<`$ $`0,`$ (44)
$`J_{\mathrm{Heis}}^c`$ $`=`$ $`4\left({\displaystyle \frac{t_2^2}{u}}({\displaystyle \frac{t_1^2j}{u^2}}+{\displaystyle \frac{t_3^2j}{(u^{}+\mathrm{\Delta }_{e_g})^2}})\right).`$ (45)
Here, $`_{i,j}^c`$ denotes the summation over the neighboring spin couplings along the $`c`$-axis and $`_{i,j}^{a,b}`$ in the $`ab`$-plane. The AFM(A)-to-FM2 phase transition occurs by the change in the sign of $`J_{\mathrm{Heis}}^c`$. Moreover, within this model, the value of $`J_{\mathrm{Heis}}^c`$ decreases from a positive to a negative value continuously as the bond angle is decreased and becomes zero at the phase boundary as shown in Fig. 11 (lower panel). Two-dimensional spin coupling is realized at the phase boundary. Consequently, the critical temperature at the phase boundary is suppressed to zero, in accordance with Mermin and Wagner’s theorem .

However, the orbital states are actually slightly different between AFM(A) and FM2 solutions. In order to investigate how this slight difference in orbital structures affects the spin-exchange interactions along the $`c`$-axis and those in the $`ab`$-plane, we estimate the values of $`J_{\mathrm{Heis}}^c`$ and $`J_{\mathrm{Heis}}^{a,b}`$ as functions of the bond angle for the optimized orbital states of the stabilized spin configuration. $`J_{\mathrm{Heis}}^c`$ and $`J_{\mathrm{Heis}}^{a,b}`$ are represented as,

$`J_{\mathrm{Heis}}^c=(E_{\mathrm{FM}}E_{\mathrm{AFM}(\mathrm{A})})/2S^2,`$ (46)
$`2J_{\mathrm{Heis}}^{a,b}=(E_{\mathrm{FM}}E_{\mathrm{AFM}(\mathrm{C})})/2S^2.`$ (47)
Here, $`E_{\mathrm{FM}}`$, $`E_{\mathrm{AFM}(\mathrm{A})}`$ and $`E_{\mathrm{AFM}(\mathrm{C})}`$ are the energy gains per unit formula for FM, AFM(A) and AFM(C) spin configurations, respectively, which are due to the second-order perturbational processes under the orbital states of stabilized solutions.

In Fig. 12, the variations of $`J_{\mathrm{Heis}}^c`$ and $`J_{\mathrm{Heis}}^{a,b}`$ are plotted as functions of the bond angle. While $`J_{\mathrm{Heis}}^{a,b}`$ constantly has a large negative value ($`2.5`$ meV; ferromagnetic coupling), a positive value of $`J_{\mathrm{Heis}}^c`$ in the relatively large bond-angle region decreases as the bond angle decreases, and suppressed to very small positive value as the Ti-O-Ti bond angle goes to a transition point ($`142.1^{}`$). Then, $`J_{\mathrm{Heis}}^c`$ slightly jumps to a negative value, caused by a small change in the orbital state at the phase boundary. Although a small jump of the $`J_{\mathrm{Heis}}^c`$ ($`\mathrm{\Delta }J_{\mathrm{Heis}}^c`$) from a positive value ($`0.1`$ meV) to a negative one ($`0.1`$ meV) occurs, the absolute values of $`J_{\mathrm{Heis}}^c`$ and $`\mathrm{\Delta }J_{\mathrm{Heis}}^c`$ at the phase boundary is sufficiently small relative to that of $`J_{\mathrm{Heis}}^{a,b}`$ ($`2.7`$ meV). Therefore, we can conclude that the strong two-dimensionality in spin couplings is realized near the phase boundary. At this stage, the scenario of the rapid decrease of $`T_N`$ is as follows: The $`\mathrm{GdFeO}_3`$-type distortion increases the indirect hybridizations between neighboring $`t_{2g}`$ and $`e_g`$ orbitals. As a result, ($`yz,zx,yz,zx`$)-type orbital order is strongly stabilized by the energy gain due to the transfers almost independently of the spin configuration. Since the orbital structure changes only little through the magnetic phase transition, the spin-exchange interaction along the $`c`$-axis decreases from a positive value to a negative one almost continuously with increasing the $`\mathrm{GdFeO}_3`$-type distortion, and consequently becomes almost zero ($`0.1`$ meV) at the phase boundary while that in the $`ab`$-plane remains ferromagnetic at $`2.67`$ meV. This strong two-dimensionality at the phase boundary suppresses the transition temperatures $`T_N`$ and $`T_C`$.

In Fig. 13, we show the magnetic phase diagram as a function of the bond angle under the application of the magnetic field in the spin-ordering direction ($`z`$-direction). With increasing the magnetic field, the ground-state AFM(A) spin configuration changes into FM one at a threshold value of the magnetic field. The threshold value of the AFM(A)-to-FM2 spin-flip transition driven by the application of the magnetic field linearly decreases as the Ti-O-Ti bond angle decreases. This may reflect the linear behavior of $`J_{\mathrm{Heis}}^c`$ as a function of the bond angle. Although we may expect more complicated behavior in the presence of the magnetic anisotropy in the compounds, the qualitative structure of the phase diagram in Fig. 13 remain valid for small anisotropy.

In Fig. 14, we show the values of $`T_N`$ and $`T_C`$ which are calculated by using the mean-field approximation. A value of $`T_C`$ at $`\mathrm{}`$ Ti-O-Ti = $`140^{}`$ is in good agreement with the experimental result for $`\mathrm{YTiO}_3`$. However, the suppression of the critical temperature at the FM-AFM phase boundary which is expected to be realized from the two-dimensional character cannot be reproduced within this mean-field calculation. Instead, we can discuss the behavior of the critical temperature qualitatively in the following manner: Near the phase boundary, the spin coupling in this system can be well described by the Heisenberg model given in Eq. (43) since the orbital state is hardly affected by the spin state. Besides, the strong spin-exchange interaction in the $`ab`$-plane $`J_{\mathrm{Heis}}^{a,b}`$ and the weak interaction along the $`c`$-axis $`J_{\mathrm{Heis}}^c`$ realize the strong two-dimensionality in the spin coupling;

$$|J_{\mathrm{Heis}}^c||J_{\mathrm{Heis}}^{a,b}|.$$
(48)
At this stage, it is justified to deal with the spin-exchange term along the $`c`$-axis $`H_{\mathrm{Heis}}^c`$ within the mean-field approximation. Then, we can write the magnetic susceptibility of this system $`\chi _{3D}`$ as,

$$\chi _{3D}=\frac{\chi _{2D}}{1J_{\mathrm{Heis}}^c\chi _{2D}}.$$
(49)
Here, $`\chi _{2D}`$ denotes the magnetic susceptibility of the two-dimensional spin system described by the Hamiltonian,

$$H_{\mathrm{Heis}}=J_{\mathrm{Heis}}^{a,b}\underset{i,j}{\overset{a,b}{}}𝑺_i𝑺_j,$$
(50)
Because of the strong spin-exchange interaction in the $`ab`$-plane, when the system undergoes the magnetic phase transition, the spin correlation in the $`ab`$-plane is expected to be sufficiently large and the system is to be in the renormalized-classical regime where $`\chi _{2D}`$ has a form,

$$\chi _{2D}\mathrm{exp}(\frac{J_{\mathrm{Heis}}^{a,b}}{T}).$$
(51)
In addition, $`J_{\mathrm{Heis}}^c`$ shows a linear behavior as a function of the angle $`\theta \theta _\mathrm{c}`$ near the phase boundary;

$$J_{\mathrm{Heis}}^c|\theta \theta _\mathrm{c}|.$$
(52)
So that, the critical temperature near the phase boundary which is defined by the divergence of $`\chi _{3D}`$ can be written as a function of $`\theta \theta _\mathrm{c}`$ as follows,

$$T_{\mathrm{crit}.}\frac{1}{\mathrm{ln}(|\theta \theta _\mathrm{c}|)+const.}.$$
(53)
This expression implies the rapid suppression of the critical temperature as the system goes to the AFM-FM phase boundary.

Moreover, the large $`T_N`$ values ($`120`$ K) realized in the small $`\mathrm{GdFeO}_3`$-type distortion or the La-rich region cannot be reproduced within this calculation. We also calculated the magnetic transition temperatures in the case $`V_{pd\sigma }=2.0`$ and 2.4 eV (see Inset of Fig. 14). Although the values of $`T_C`$ and $`T_N`$ increases as the value of $`V_{pd\sigma }`$ is increased, the large $`T_N`$ value observed in experiments cannot be reproduced. This indicates that the AFM state realized in the $`\mathrm{LaTiO}_3`$ or in the less distorted region and that near the FM-AFM phase boundary or in the more distorted region are qualitatively different. In the AFM(A) or FM2 region, the ($`yz,zx,yz,zx`$)-type orbital order is stabilized irrespective of the spin structure. Consequently, the energy gain which depends on the spin structure may be rather small, resulting in the effectively small spin-exchange interaction and small $`T_N`$ and $`T_C`$ values.

On the contrary, the spin and orbital degrees of freedom in $`\mathrm{LaTiO}_3`$ strongly couple to each other, which may result in the effectively strong spin-exchange interaction and large $`T_N`$ value. It may be necessary to take the spin-orbit interaction into consideration to reproduce the behavior of $`T_N`$ in the less distorted region. According to the experimentally observed magnetic phase diagram, $`T_N`$ rapidly decreases from rather large value ($``$ 100 K) around the distortion $`151^{}`$. This suggests that the AFM spin coupling along the $`c`$-axis is already suppressed strongly when the AFM(A) phase accompanied by the ($`yz,zx,yz,zx`$)-type orbital state is stabilized with increasing the magnitude of the $`\mathrm{GdFeO}_3`$-type distortion. Consequently, the schematic magnetic phase diagram can be obtained as shown in Fig. 15.

Moreover, the critical angle decreases as the value of $`V_{pd\sigma }`$ increases. This behavior seems as if the large $`d`$-$`d`$ transfer would not favor the FM2 state. With increasing the $`V_{pd\sigma }`$ value, the energy difference between the $`t_{2g}`$ and $`e_g`$ levels (i.e., $`\mathrm{\Delta }_{e_g}`$) are increased, which is approximately given in as Eq. (38). This increase of $`\mathrm{\Delta }_{e_g}`$ strongly suppresses the characteristic perturbational energy gain for the FM2 spin configuration $`t_3^2j/(u^{}+\mathrm{\Delta }_{e_g})^2`$. Consequently, the AFM phase tends to be enhanced while the FM phase suppressed with a large $`V_{pd\sigma }`$ value.

## 4 Summary, Conclusions and Discussions

In this paper, we have studied the magnetic and orbital ordered states and their phase transitions in perovskite-type Ti oxides by utilizing the effective spin and pseudospin Hamiltonian. The Hamiltonian is derived by the second-order perturbational expansion excluding the doubly occupancy of the $`t_{2g}`$ states in the limit of the strong Coulomb repulsion. The full degeneracies of Ti $`3d`$ and O $`2p`$ orbitals and $`d`$-$`d`$ Coulomb and exchange interactions are taken into account. Moreover, the effects of the $`\mathrm{GdFeO}_3`$-type distortion and the $`d`$-type JT distortion are also considered through the anisotropic transfer amplitudes and the Ti $`3d`$ level splitting. We neglect the spin-orbit interaction in the region of large JT distortion. According to the mean-field calculations, in the $`d`$-type JT distortion, the ($`yz,zx,yz,zx`$)-type orbital order is strongly favored by the $`\mathrm{GdFeO}_3`$-type distortion due to the large amplitudes of transfers between neighboring $`e_g`$ and $`t_{2g}`$ orbitals. The AFM(A) phase with this orbital ordering is stabilized in the moderately distorted region. This AFM(A) solution is obtained theoretically for the first time in the perovskite-type Ti oxides as far as we know. This phase may be detected by the neutron-scattering experiments.

With decreasing the Ti-O-Ti bond angle, the AFM(A)-to-FM phase transition arises. The $`e_g`$-orbital degrees of freedom play an important role on this magnetic phase transition. The energy difference between AFM(A) and FM solutions is consistent with the value expected from experimentally observed $`T_N`$ and $`T_C`$.

The $`\mathrm{GdFeO}_3`$-type distortion makes the $`t_{2g}`$ orbitals hybridized with the $`e_g`$ orbitals. In the $`d`$-type JT distortion, ($`yz,zx,yz,zx`$)-type orbital state is stabilized due to the large amplitudes of the transfers between neighboring $`t_{2g}`$ and $`e_g`$ orbitals. Through the AFM(A)-to-FM phase transition, this orbital state hardly changes. Since the orbital state changes negligibly through the magnetic phase transition, the spin-exchange interaction along the $`c`$-axis which is characterized by the second-order perturbational energy gains changes from positive (AFM spin coupling) to negative (FM spin coupling) nearly continuously and is suppressed to almost zero at the phase boundary. On the contrary, the strong FM spin coupling is constantly realized in the $`ab`$-plane. Consequently, the strong two-dimensionality in the spin coupling is realized near the phase boundary. This fact is a possible reason for the critical suppression of $`T_N`$ and $`T_C`$ near the phase boundary. We expect strong quantum fluctuations at the phase boundary. A slight change in the orbital state occurs at the phase boundary, and it causes a very weak first-order phase transition in this system.

This two-dimensional character in the spin coupling may be reflected on the dispersion relations of the spin waves which can be obtained by neutron-scattering experiments. When the spin coupling in this system is mapped on the Heisenberg model given in Eq. (43), the dispersion relation of the spin wave in the AFM(A) state ($`J_{\mathrm{Heis}}^{a,b}<0`$, $`J_{\mathrm{Heis}}^c>0`$) is given by

$`\epsilon (𝒌)=`$
$`\sqrt{[J_{\mathrm{Heis}}^{a,b}\{2(\mathrm{cos}k_xa+\mathrm{cos}k_ya)\}+J_{\mathrm{Heis}}^c]^2(J_{\mathrm{Heis}}^c\mathrm{cos}k_za)^2},`$ (54)
where $`a`$ is a lattice constant. This expression can be easily obtained by the conventional Holstein-Primakoff transformation. We can rewrite this dispersion relation near the ($`k_x,k_y,k_z)=(0,0,0)`$ point as,

$$\epsilon (𝒌)=\sqrt{J_{\mathrm{Heis}}^{a,b}J_{\mathrm{Heis}}^c(k_x^2a^2+k_y^2a^2)+J_{\mathrm{Heis}}^{c}{}_{}{}^{2}k_z^2a^2}.$$
(55)
If $`|J_{\mathrm{Heis}}^c||J_{\mathrm{Heis}}^{a,b}|`$ is realized, the ratio for the slope of the dispersion in the $`z`$-direction to that in the $`x,y`$ directions (i.e., $`\sqrt{|J_{\mathrm{Heis}}^{c}{}_{}{}^{2}/J_{\mathrm{Heis}}^{a,b}J_{\mathrm{Heis}}^c|}=\sqrt{|J_{\mathrm{Heis}}^c/J_{\mathrm{Heis}}^{a,b}|}`$) will be suppressed strongly. In this way, the strong two-dimensionality in the spin coupling near the phase boundary which is predicted in our theory will be reflected on the dispersion. Besides, we can expect to observe experimentally:

* in AFM and FM phases near the phase boundary, or in $`\mathrm{SmTiO}_3`$ and $`\mathrm{GdTiO}_3`$, the orbital states are similar to that in $`\mathrm{YTiO}_3`$.
* AFM state near the phase bounadary is A-type.
* Strong quantum fluctuations due to the two dimensionality exist near the phase boundary.

Moreover,we can control the dimensionality by $`R`$-site substitution in this system.

Similar effective spin and pseudospin Hamiltonians have also been proposed for perovskite-type Mn oxides in which not only diagonal transfers but also off-diagonal transfers between neighboring $`e_g`$ orbitals are taken into account . In those Hamiltonians, the transfer integrals reflect the realistic cubic perovskite-type structure. However, the effects of the $`\mathrm{GdFeO}_3`$-type distortion are not introduced in those models. It should be noted that the hybridization between $`t_{2g}`$ and $`e_g`$ orbitals driven by the $`\mathrm{GdFeO}_3`$-type distortion is of crucial importance for the stabilizing the AFM(A) and FM2 phases in perovskite-type Ti oxides, as we have discussed.

In connection to the double exchange mechanism, we point out the possibility of an interesting large negative magnetoresistance around the AFM(A)-to-FM2 transition point when carriers are doped by substitution of the $`R`$-site with an element with different valence such as Sr. Since the $`c`$-axis conduction is strongly favored by the ferromagnetic ordering, the applied magnetic field in the AFM(A) phase near the transition point may contribute to drastically reduce the resistivity and favors the appearance of a metal under the carrier doping.

## Acknowledgement

M. M. thanks T. Mizokawa and H. Asakawa for valuable discussions and useful comments. This work is supported by “Research for the Future Program” (JSPS-RFTF97P01103) from the Japan Society for the Promotion of Science.