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# Scorza varieties and Jordan algebras

## 1 Scorza and Severi varieties

In this section, I recall definitions and results from Zak’s book. Let $`X\mathrm{𝐈𝐏}^N`$ be a complex projective variety. Let’s denote by $`S^kX`$ the closure of the union of all $`\mathrm{𝐈𝐏}^k`$’s containing $`k+1`$ linearly independant points of $`X`$. With this notation we have $`S^0X=X`$ and $`S^1X=Sec(X)`$, the secant of $`X`$. If $`X`$ is non degenerate, that is included in no hyperplane, we will call $`k_0(X)`$ the least integer $`k`$ such that $`S^kX=\mathrm{𝐈𝐏}^N`$. In the sequel, all varieties will be supposed to be non degenerate.

When $`X`$ and $`Y`$ have dimension respectively $`n`$ and $`p`$, we expect the join between these two varieties (the closure of the union of lines through a point of $`X`$ and a point of $`Y`$), denoted by $`S(X,Y)`$, to have dimension $`n+p+1`$. Let’s denote by $`\delta (X,Y)`$ and call ’defect of $`X`$ and $`Y`$’ the difference between this expected dimension and the true dimension: $`\delta (X,Y):=n+p+1dimS(X,Y)`$. F.L. Zak introduces for an arbitrary variety $`X`$ the defect of $`X`$ and its secants $`\delta _i:=\delta (X,S^{i1}X)=dimX+dimS^{i1}X+1dimS^iX`$ and calls $`\delta :=\delta _1`$. An important result about these defects is theorem 1.8 of his fifth chapter ( p.109):

###### Theorem 1.1 (Zak)

If $`1ik_0`$, then $`\delta _i\delta _{i1}+\delta `$.

###### Corollary 1.2 (Zak)

$`k_0\frac{n}{\delta }`$.

F.L. Zak then defines Scorza varieties to be the limiting cases of these theorems:

###### Definition 1.1 (Scorza varieties)

A variety $`X^n\mathrm{𝐈𝐏}^N`$ is Scorza if it is irreducible smooth non degenerate and that:

* $`k_0=\left[\frac{n}{\delta }\right]`$.
* $`\delta _i=i\delta `$.

Remark : This definition involves the unusual numbers $`\delta _i`$. But F.L. Zak shows that if $`n`$ is a multiple of $`\delta `$, then the conditions $`\delta _i=i\delta `$ are automatically fullfilled as soon as the first one, equivalent to the fact that $`S^{\left[\frac{n}{\delta }\right]1}X\mathrm{𝐈𝐏}^N`$, is. On the other hand, during his proof of the classification, he explains that his theorem in the case $`\delta `$ dividing $`n`$ implies that there is no other Scorza varieties. In this article, I will suppose that this condition holds.
I call $`k`$-Scorza variety any Scorza variety such that $`k_0=k`$. For any $`l<k`$ and
$`PS^lXS^{l1}X`$, let $`L_P`$ denote the closure of the set of points $`Q`$ in $`S^lX`$ such that $`T_QS^lX=T_PS^lX`$ and $`Q_P`$ the closure of the points $`Q`$ in $`X`$ such that the line $`(PQ)`$ cuts $`S^{l1}X`$ at some point different from $`Q`$.
The first step of the proof of the classification theorem is the fact that a $`k`$-Scorza variety is made of $`(k1)`$-Scorza varieties:

###### Theorem 1.3 (Zak)

Let $`X^n\mathrm{𝐈𝐏}^N`$ be any $`k`$-Scorza variety. Let $`l`$ be an integer such that $`1lk1`$ and $`P`$ a generic point in $`S^lX`$. Then $`L_P`$ is linear, $`Q_PL_P`$, and $`Q_P`$ is an $`l`$-Scorza variety in $`L_P`$. Finally, $`dimQ_P=l\delta `$ and $`dimL_P=l(1+\frac{\delta (l+1)}{2})`$.

Remark : I am going to explain why Scorza varieties live in Jordan algebras. In these algebras, the numbers $`k`$ and $`\delta `$ have a nice interpretation, as well as the previous theorem. In this case $`\mathrm{𝐈𝐏}^N`$ is the projectivised space of complexified $`(k+1)(k+1)`$ Hermitian matrices with entries in a normed algebra. The dimension of this normed algebra is $`\delta `$ (hence $`\delta `$ may only assume the values 1,2,4 or 8). If $`P`$ is the usual rank $`(l+1)`$ matrix ($`P=\left(\begin{array}{cc}I_{l+1}& 0\\ 0& 0\end{array}\right)`$), then $`L_P`$ is the linear space of matrices of the form $`\left(\begin{array}{cc}& 0\\ 0& 0\end{array}\right)`$, with an arbitrary bloc of dimension $`(l+1)(l+1)`$, and $`Q_P`$ is the subset of rank 1 matrices. We thus see that $`Q_P`$ is a $`l`$-Scorza variety.

Lastly, in the sequel, I will use the following two lemmas, which hold in any $`k`$-Scorza variety $`X`$:

###### Lemma 1.1 (,p.127)

$`S^{k1}X`$ cannot be a cone.

###### Lemma 1.2 (,p.136)

$`S^{k1}X`$ is a hypersurface of degree $`k+1`$.

## 2 Identifying the Jordan algebra

This section explains the link between Scorza varieties and Jordan algebras using McCrimmon’s theorem 1.2 p.937 in . To state this result, I will need to introduce some notations: if $`Q`$ is any non-vanishing homogeneous form of degree $`q`$ on a linear space $`V`$, let $`G`$ be the rational morphism defined by

$$\begin{array}{ccccc}\hfill G& \hfill :& V& \hfill & V^{}\hfill \\ & & M& \hfill & Q(M,\mathrm{},M,.)/Q(M)\hfill \end{array}$$

($`Q(A_1,\mathrm{},A_q)`$ denotes the polarisation of $`Q`$, that is the only $`q`$-linear symmetric form such that $`Q(M,\mathrm{},M)=Q(M)`$). Let also denote by $`\tau _M`$, for any $`MV`$ the linear map $`D_MG`$ (that is minus the differential of $`G`$ at the point $`M`$). For $`I`$ fixed such that $`Q(I)=1`$, $`\tau _I`$ induces a bilinear symmetric form on $`V`$, and we denote

$$\begin{array}{ccc}\hfill A,B& =& D_IG(A).B=D_IG(B).A\hfill \\ & =& qQ(I,\mathrm{},I,A)Q(I,\mathrm{},I,B)(q1)Q(I,\mathrm{},I,A,B)\hfill \end{array}$$

We may also see that the expression $`D_IG(A).B`$ is symmetric in $`A`$ and $`B`$ by noting that it is the second differential, evaluated in $`I`$ on $`A`$ and $`B`$, of $`\frac{1}{q}\mathrm{log}[Q(M)]`$. If $`\tau _I`$ is non-degenerate, we define for all $`A`$ the linear map $`H_A`$ by the relation $`\tau _A(B,C)=\tau _I(H_AB,C)`$.
When $`V`$ is a Jordan algebra, $`I`$ its identity and $`Q`$ its determinant, it is easily seen that $`\tau _I`$ in non-degenerate and that $`A,B`$ equals $`\text{tr}(AB)`$. On the other hand, via this duality, $`G(M)`$ identifies with the inverse of $`M`$. Finally, $`H_AB=D_AG(B)`$ identifies with $`A^1BA^1`$, so that $`Q[H_A(B)]=Q(A)^2Q(B)`$. The following result gives the reverse implication:

###### Theorem 2.1 (McCrimmon)

Let $`Q`$ be a $`q`$-form on a linear space $`V`$ and $`I`$ a point in $`V`$ such that $`Q(I)=1`$, $`\tau _I`$ is non-degenerate and $`Q(H_AB)=h(A)Q(B)`$ for a rational function $`h`$, as soon as the two members are defined. Then $`V`$ can be endowed with a Jordan algebra structure where $`I`$ is the identity by setting $`AB=\frac{}{2A}_{|I}H_A(B)`$.

Moreover, he shows that this algebra is semi-simple. Here is the definition of this property: in an algebra, we define the trace of an element to be the trace of the multiplication by this element. Let $`\text{tr}(M)`$ denote this number. This linear form yields a bilinear one by the formula $`(A,B)=\text{tr}(AB)`$. An algebra is said to be semi-simple if this bilinear form is non-degenerate. In our case, it will also follow from a very simple argument that our algebra is semi-simple.

We are going to apply theorem 2.1 to $`V=^{N+1}`$ and $`Q`$ one equation of the $`(k1)`$-ith secant of our Scorza variety $`X`$. To this end, the main step is to show the following proposition:

###### Proposition 2.2

If $`G`$ and $`\tau `$ are defined like previously, then for $`AS^{k1}X`$, $`\tau _A`$ is a linear isomorphism between $`\mathrm{𝐈𝐏}V`$ and $`\mathrm{𝐈𝐏}V^{}`$ which maps $`X`$ onto $`Y:=(S^{k1}X)^{}`$.

In this proposition, I have denoted, for $`Z\mathrm{𝐈𝐏}V`$ a projective variety, $`Z^{}\mathrm{𝐈𝐏}V^{}`$ its dual variety, that is the closure for the Zariski topology of the set of all hyperplanes tangent in one smooth point of $`Z`$.

Remark : A consequence of this proposition is that $`YX`$ is a $`k`$-Scorza variety in $`\mathrm{𝐈𝐏}V^{}`$. We may already prove that $`X`$ and $`Y`$ have the same dimension: in fact the closure of the preimage of $`T_PS^{k1}X`$ for generic $`P`$ in $`S^{k1}X`$ by the map $`PT_PS^{k1}X`$ is $`L_P`$, of dimension $`(k1)(1+\frac{\delta k}{2})`$ by theorem 1.3. Thus the image of this application, $`Y`$, must be of dimension $`k(1+\frac{\delta (k+1)}{2})1(k1)(1+\frac{\delta k}{2})=k\delta =n`$.

Proof : This proof is only a generalisation of the proof I gave in  for the Severi case. Whenever $`Z\mathrm{𝐈𝐏}V`$ is a projective variety, let $`\widehat{Z}V`$ denote its cone.

Firstly let $`A_1,\mathrm{},A_k`$ be $`k`$ elements in $`\widehat{X}`$. Then $`A_1+\mathrm{}+A_k`$ is in $`\widehat{S^{k1}X}`$, so
$`Q(A_1+\mathrm{}+A_k)=0`$. Expanding this expression, we deduce that
$`Q(A_1,A_1,A_2,A_3,\mathrm{},A_k)=0`$ (cf lemma 1.2). But this formula is linear in $`A_i,i2`$, so it remains true if $`A_i,i2`$ are arbitrary elements of $`V`$ since $`X`$ is non-degenerate. This remark will lead to a geometric interpretation of $`\tau _A(x)`$, for $`xX`$ and $`AS^{k1}X`$ such that $`Q(x,A,\mathrm{},A)0`$. In fact the line $`(xA)`$ cuts again $`S^{k1}X`$ in exactly one point, $`x^{}=A\frac{Q(A)}{qQ(x,A,\mathrm{},A)}x`$. The tangent hyperplane at $`x^{}`$ to $`S^{k1}X`$ is then:

$$Q(A,\mathrm{},A,.)\frac{(q1)Q(A)}{qQ(x,A,\mathrm{},A)}Q(x,A,\mathrm{},A,.)=0$$

which is $`\tau _A(x)`$ up to a constant. So we have proved that $`\tau _A(X)Y`$. But these two varieties $`X`$ and $`Y`$ have the same dimension; since $`Y`$ is irreducible, to see that $`\tau _A`$ is onto it is enough to check that it is generically finite. This is a consequence of the given geometric interpretation and of the

###### Lemma 2.1

Let $`AV`$ and $`PS^{k1}X`$ be generic points (in the sense of theorem 1.3) such that $`AL_P`$. Then $`X(L_P+A)L_P`$ is finite.

Proof : In the linear space $`M=L_P+A`$, $`Q_P`$ is a $`(k1)`$-Scorza variety (theorem ); so let $`B`$ be the hypersurface of $`L_P`$ equal to $`S^{k2}Q_P`$ and let $`𝒞(S^{k1}XM)`$ be the set of irreducible components of $`S^{k1}XM`$, then we have an application:

$$\begin{array}{ccccc}\hfill \varphi & \hfill :& (ML_P)X& \hfill & 𝒞(S^{k1}XM)\hfill \\ & & x& \hfill & S(x,B)\hfill \end{array}$$

Let’s recall that $`S(x,B)`$ is the cone with vertex $`x`$ and basis $`B`$. If we suppose by induction that the classification theorem is proved for the $`(k1)`$-Scorza variety $`Q_P`$, then $`Q_P`$ identifies with the projective variety of rank 1 matrices and $`B`$ with that of rank at most $`k1`$ matrices. Let me also denote by $`Sing^iB`$ the set of matrices with rank at most $`k1i`$, so that the singular locus of $`Sing^iB`$ is $`Sing^{i+1}B`$ and that $`Sing^0B=B`$. We then get that the application $`\varphi `$ is injective since the singular locus of $`S(x,B)`$ is $`S(x,Sing^1B)`$, so that if $`S(x,B)=S(x^{},B)`$ then $`S(x,Sing^iB)=S(x^{},Sing^iB)`$ for all $`i`$; $`i=k2`$ yields $`S(x,Q_P)=S(x^{},Q_P)`$ and since $`Q_P`$ is smooth, $`x=x^{}`$.

$``$

Remark : These isomorphisms $`D_AG`$ will play an essential role in the sequel. In a Jordan algebra, we have $`D_{A^1}G(B)=ABA`$. This expression is a classical one in the theory of Jordan algebra; the linear application $`BABA`$ is often denoted by $`P(A)`$ and called the quadratic representation. If $`M(A)`$ denotes the endomorphism of the Jordan algebra equal to the multiplication by $`A`$, $`P`$ satisfies the identity $`P(A)=2M(A)^2M(A^2)`$ and is involved in numerous important theorems: see for example theorem 4 p.57 in  and theorem 2.6 p.47 in .

###### Corollary 2.3

$`X`$ is homogeneous.

Proof : Let $`A,B\mathrm{𝐈𝐏}VS^{k1}X`$. Since $`\tau _A`$ and $`\tau _B`$ are isomorphisms between $`X`$ and $`Y`$, $`\tau _A^1\tau _B`$ is an automorphism of $`X`$. Therefore it is enough to check that if $`U`$ and $`W`$ are elements in $`X`$, there are some $`A,B\mathrm{𝐈𝐏}VS^{k1}X`$ such that $`\tau _A(U)=\tau _B(W)`$. But if $`P`$ is such that $`U`$ and $`W`$ do not belong to $`T_PS^{k1}X`$, then it is not possible that $`L_P+US^{k1}X`$ since in that case $`UT_PS^{k1}X`$. Let then $`A(L_P+U)L_PS^{k1}X`$ and $`B(L_P+W)L_PS^{k1}X`$; by the previous geometric interpretation, since the lines $`(AU)`$ and $`(BV)`$ cut $`S^{k1}X`$ at some point in $`L_P`$, we have $`\tau _A(U)=\tau _B(W)=T_PS^{k1}X`$.

$``$

It is now possible to complete the proof of the classification of Scorza varieties in the case where $`\delta `$ divides $`n`$: let $`IV`$ such that $`Q(I)=1`$ and $`AV\widehat{S^{k1}X}`$. Since $`\tau _I`$ and $`\tau _A`$ are isomorphisms between $`S^{k1}X`$ and $`S^{k1}Y`$, $`H_A=\tau _I^1\tau _A`$ is an automorphism of $`S^{k1}X`$, and we can deduce the existence of a rational function $`h`$ such that $`Q(H_AB)=h(A)Q(B)`$. Although this is not necessary; we can compute $`h`$: in fact it is defined out of $`\{Q=0\}`$, and, when defined, since $`H_A`$ is a linear isomorphism, never vanishes. Counting degrees and taking into account the fact that $`h(I)=1`$, we can deduce that $`h(A)=Q(A)^2`$. Theorem 2.1 then implies that $`V`$ can be equipped with a Jordan algebra structure such that $`I`$ is an identity. Since this algebra is semi-simple, it is a direct sum of simple ones, and $`Q`$ is the product of the determinants on each summand; since $`Q`$ is irreducible, this algebra is in fact simple. We thus have proved:

###### Theorem 2.4 (Zak)

The $`k`$-Scorza varieties are the projective varieties of rank 1 matrices in the complexifications of the real Jordan algebras of $`(k+1)(k+1)`$ Hermitian matrices with entries in one of the four real normed algebras (if $`k>2`$ the octonions are not allowed).

Remark : In this theorem, nothing distinguishes the ’exceptional’ Jordan algebra $`J_3(𝕆)`$ from the others.

I now want to give a proof, different from McCrimmon’s and very simple, of the fact that the Jordan algebra is semi-simple. To this end, let’s definitively identify $`V`$ and its dual towards the isomorphism $`\tau _I`$ and let’s begin computing the product: first of all, the relation

$$D_IG(A)=A=(k+1)Q(I,\mathrm{},I,A)IkQ(I,\mathrm{},I,A,.)$$
(1)
yields $`Q(I,\mathrm{},I,A,.)=\frac{1}{k}[(k+1)Q(I,\mathrm{},I,A)IA]`$.
Since $`D_AG(B)=\frac{kQ(A,\mathrm{},A,B,.)}{Q(A)}\frac{(k+1)Q(A,\mathrm{},A,B)}{Q(A)^2}Q(A,\mathrm{},A,.)`$, we may then compute that

$$\begin{array}{ccc}\hfill AB& =& \frac{k(k1)}{2}Q(I,\mathrm{},I,A,B,.)\hfill \\ & & \frac{(k+1)k}{2}[Q(I,\mathrm{},I,A)Q(I,\mathrm{},I,B,.)+Q(I,\mathrm{},I,B)Q(I,\mathrm{},I,A,.)]\hfill \\ & & +[(k+1)^2Q(I,\mathrm{},I,A)Q(I,\mathrm{},I,B)\frac{(k+1)k}{2}Q(I,\mathrm{},I,A,B)]I\hfill \\ & =& \frac{k(k1}{2}Q(I,\mathrm{},I,A,B,.)\frac{k+1}{2}Q(I,\mathrm{},I,A)[(k+1)Q(I,\mathrm{},I,B)IB]\hfill \\ & & \frac{k+1}{2}Q(I,\mathrm{},I,B)[(k+1)Q(I,\mathrm{},I,A)IA]\hfill \\ & & +[(k+1)^2Q(I,\mathrm{},I,A)Q(I,\mathrm{},I,B)\frac{(k+1)k}{2}Q(I,\mathrm{},I,A,B)]I\hfill \\ & =& \frac{k(k1)}{2}Q(I,\mathrm{},I,A,B,.)+\frac{k+1}{2}[Q(I,\mathrm{},I,A)B+Q(I,\mathrm{},I,B)A]\hfill \\ & & \frac{k(k+1)}{2}Q(I,\mathrm{},I,A,B)I\hfill \end{array}$$

In particular, $`I`$ is indeed an identity for this product:

###### Lemma 2.2

$`IA=A`$.

To prove that our algebra is semi-simple, it is enough to show that $`(.,.)`$ and $`.,.`$ are colinear, since we already know that $`.,.`$ is non-degenerate. This can be managed in two steps:

###### Lemma 2.3

$`\text{tr}(M)=\frac{(k+1)(2+k\delta )}{2}Q(I,\mathrm{},I,M)`$.

Proof : Let us consider the rational function $`Mdet(D_MG)`$. This is defined away from $`\{Q=0\}`$ and by the following proposition 2.2, it never vanishes; moreover it has degree $`(k+1)(2+k\delta )`$. Thus $`det(D_MG)`$ and $`Q(M)^{(2+k\delta )}`$ are colinear. Since moreover $`D_IGId`$, $`det(D_MG)=Q(M)^{(2+k\delta )}`$. Differentiating this equality yields the lemma.

###### Lemma 2.4

$`A,B=Q(I,\mathrm{},I,AB)`$.

Proof : First notice that since $`Q(I,\mathrm{},I,.)=D_IG(I)=I`$, we have the relation
$`Q[I,\mathrm{},I,Q(I,\mathrm{},I,A,B,.)]=Q(I,\mathrm{},I,A,B)`$. Then

$$\begin{array}{ccc}\hfill Q(I,\mathrm{},I,AB)& =& \frac{k(k1)}{2}Q[I,\mathrm{},I,Q(I,\mathrm{},I,A,B,.)]\hfill \\ & & +\frac{k+1}{2}Q(I,\mathrm{},I,A)Q(I,\mathrm{},I,B)\hfill \\ & & +\frac{k+1}{2}Q(I,\mathrm{},I,B)Q(I,\mathrm{},I,A)\frac{k(k+1)}{2}Q(I,\mathrm{},I,A,B)\hfill \\ & =& (k+1)Q(I,\mathrm{},I,A)Q(I,\mathrm{},I,B)kQ(I,\mathrm{},I,A,B)\hfill \end{array}$$

$``$

From proposition 2.2 we can also deduce a geometric construction of the product of two elements in $`X`$:

###### Proposition 2.5

Let $`A`$ and $`B`$ be two elements of $`\widehat{X}`$. Then $`AB`$ is the orthogonal projection of $`[(k+1)^2Q(I,\mathrm{},I,A)Q(I,\mathrm{},I,B)\frac{k(k+1)}{2}Q(I,\mathrm{},I,A,B)]I`$ on
$`T_A\widehat{X}T_B\widehat{X}`$.

For two generic $`A,BX`$, $`T_A\widehat{X}T_B\widehat{X}`$ does not meet its orthogonal space (this can be checked using the classification), so that the map ’orthogonal projection on $`A,BX`$, $`T_A\widehat{X}T_B\widehat{X}`$’ is defined generically.
Remark : For two generic elements $`A`$ and $`B`$, and $`P`$ generic on the line $`(AB)`$, we have by Terracini’s lemma $`T_A\widehat{X}+T_B\widehat{X}=T_P\widehat{S^1X}`$, so that the vector space $`T_A\widehat{X}T_B\widehat{X}`$ has dimension $`\delta `$.

Proof : This product $`AB`$ is by definition colinear with the derivative at $`I`$ in the direction $`A`$ of the function $`\tau _A(B)`$. Moreover when $`A`$ equals $`I`$, this element is $`B`$, and it is in any case an element of $`X`$. This proves that $`AB`$ belongs to the tangent space $`T_B\widehat{X}`$. By symmetry, it is also in $`T_A\widehat{X}`$.

For $`UT_AXT_BX`$, let us compute the scalar product $`U,AB`$. As we have seen that the elements $`A`$ of $`X`$ satisfy $`Q(A,A,.,\mathrm{},.)=0`$; and since $`UT_AXT_BX`$, then $`Q(A,U,.,\mathrm{},.)=Q(B,U,.,\mathrm{},.)=0`$. Then
$`A,U=(k+1)Q(I,\mathrm{},I,A)Q(I,\mathrm{},I,U)`$. We deduce:

$$\begin{array}{ccc}\hfill U,AB& =& U,\frac{k(k1)}{2}Q(I,\mathrm{},I,A,B,.)\hfill \\ & & +\frac{k+1}{2}[Q(I,\mathrm{},I,A)B+Q(I,\mathrm{},I,B)A]\frac{k(k+1)}{2}Q(I,\mathrm{},I,A,B)I\hfill \\ & =& (k+1)^2Q(I,\mathrm{},I,A)Q(I,\mathrm{},I,B)Q(I,\mathrm{},I,U)\hfill \\ & & \frac{k(k+1)}{2}Q(I,\mathrm{},I,A,B)Q(I,\mathrm{},I,U)\hfill \\ & =& U,[(k+1)^2Q(I,\mathrm{},I,A)Q(I,\mathrm{},I,B)\frac{k(k+1)}{2}Q(I,\mathrm{},I,A,B)]I\hfill \end{array}$$

$``$

For fixed $`AX`$, this proposition only defines $`M_A`$ on $`X`$ up to a constant, but then it does not define $`M_A`$ on $`V`$, even up to a constant. The following lemma and proposition enable us to give a precise geometric definition of the product.

###### Lemma 2.5

Let $`V`$ and $`W`$ be vector spaces; $`\phi ,\psi :\mathrm{𝐈𝐏}V\mathrm{𝐈𝐏}W`$ linear maps and $`X\mathrm{𝐈𝐏}V`$ a non-degenerate irreducible variety. Suppose that the projective applications $`\phi ,\psi :X\mathrm{𝐈𝐏}W`$ are the same and that $`\mathrm{ker}\widehat{\phi }=\mathrm{ker}\widehat{\psi }`$. Then $`\phi `$ and $`\psi `$ are projectively equal.

$`\widehat{\phi }`$ and $`\widehat{\psi }`$ are the linear maps $`VW`$ corresponding to $`\phi `$ and $`\psi `$.
Remark : Be careful that we make the strong hypothesis that $`\widehat{\phi }`$ and $`\widehat{\psi }`$ have the same kernel in $`V`$, and not only in $`\widehat{X}`$.
Proof : We have $`\text{Im }\widehat{\phi }=\widehat{\phi }(\widehat{X})=\widehat{\psi }(\widehat{X})=\text{Im }\widehat{\psi }=:I`$ and by hypothesis $`\mathrm{ker}\widehat{\phi }=\mathrm{ker}\widehat{\psi }=:K`$. Thus there exists $`AGL(I)`$ such that $`\widehat{\psi }=A\widehat{\phi }`$. In fact if $`V^{}`$ is a complementary space of $`K`$ in $`V`$ and $`\phi ^{},\psi ^{}`$ are the isomorphisms of $`V^{}`$ with $`I`$ such that, on $`V=KV^{}`$, we have $`\widehat{\phi }=(0,\phi ^{})`$ and $`\widehat{\psi }=(0,\psi ^{})`$, it is enough to set $`A=\psi ^{}\phi _{}^{}{}_{}{}^{1}`$. Now, since $`\phi `$ and $`\psi `$ are equal on $`X`$, $`\psi (X)`$ only contains eigenvectors of $`A`$. But since $`\psi (X)`$ is irreducible and non-degenerate in $`I`$, $`A`$ has only one eigenspace, $`I`$; it is thus a multiple of the identity and $`\phi `$ et $`\psi `$ are projectively equal.

$``$

###### Proposition 2.6

Let $`AX,B\mathrm{𝐈𝐏}V`$. Then $`AB=0`$ if and only if $`B\mathrm{\Sigma }_A^{}`$.

This proposition and the previous one define, according to the previous lemma, the algebra structure.
Proof : By proposition 2.2, for $`BS^{k1}X`$, to construct $`\tau _B(A)`$, we first need to construct the intersection point $`A^{\prime \prime }`$ of the line $`(AB)`$ with $`S^{k1}X`$, and then say that $`\tau _B(A)`$ is the hyperplane $`T_{A^{\prime \prime }}S^{k1}X`$. Similarly, $`\tau _I(A)`$ is the hyperplane $`T_A^{}S^{k1}X`$, where $`A^{}`$ is the intersection point of the line $`(IA)`$ with $`S^{k1}X`$. Thus, we have $`Q(B).AA`$ if and only if these two hyperplanes are the same, which means that $`\mathrm{\Sigma }_{A^{\prime \prime }}=\mathrm{\Sigma }_A^{}`$ or $`A^{\prime \prime }\mathrm{\Sigma }_A^{}`$, or thus that $`B\mathrm{\Sigma }_A^{},I`$. We thus have proved

$$Q(B).AAB\mathrm{\Sigma }_A^{},I$$

Taking the tangent spaces to these varieties at $`I`$, we deduce

$$ABAB\mathrm{\Sigma }_A^{},I$$

Suppose now that $`A,I0`$. Then we have $`\mathrm{\Sigma }_A^{},IA^{}=\mathrm{\Sigma }_A^{}`$. In fact, these two sets are hyperplanes in $`\mathrm{\Sigma }_A^{},I`$ and we always have $`\mathrm{\Sigma }_A^{}A^{}`$, since $`A^{}=T_A^{}S^{k1}X`$ by definition of the scalar product. Moreover, since it is clear that if $`AB=0`$, then $`A,B=AB,I=0`$ (lemma 2.4), we thus have for generic $`A`$:
$`\{B:AB=0\}=\mathrm{\Sigma }_A^{}`$. For $`A`$ such that $`A,I=0`$, $`\{B:AB=0\}`$ is again a hyperplane in $`\{B:ABA\}=\mathrm{\Sigma }_A^{},I`$, by continuity it is still $`\mathrm{\Sigma }_A^{}`$.

$``$

## 3 Identification of $`V`$ with a prehomogeneous symmetric space

In the matrix algebras we have met in the previous section, the open subset of invertible matrices is homogeneous under the action of the group preserving the determinant up to a constant. Such a vector space equipped with a group action such that there exists a dense orbit is called prehomogeneous. If moreover there is an involution of the group such that the stabilizer of a point in the dense orbit is included in the set of fixed points for this involution and contains the connected component of the identity of this set, then we say that this space is symmetric.

The goal of this section is to prove that if $`X\mathrm{𝐈𝐏}V`$ is a $`k`$-Scorza variety, then $`V`$ is a prehomogeneous symmetric space (without using the classification theorem), which provides another proof of the classification of Scorza varieties. Finally, as far as the fourth Severi variety $`X\mathrm{𝐈𝐏}J_3(𝕆)`$ is concerned, we get that the quasi-projective variety of invertible matrices identifies with $`E_6/F_4`$, where $`F_4`$ is the subgroup of the adjoint group $`E_6`$ preserving a non-degenerate quadratic form.

So let $`X\mathrm{𝐈𝐏}V`$ be a Scorza variety, and as in the previous section $`Q`$ an equation of $`S^{k1}X`$, $`G`$ defined by $`G(M)=\frac{Q(M,\mathrm{},M,.)}{Q(M)}`$, $`I`$ such that $`Q(I)=1`$ and $`_K`$ defined by $`A_KB=\frac{}{2A}_{|I}[D_AG(B)]`$. Since there will soon be another product, I want to put an index $`_K`$ so as to avoid confusions. Let finally $`𝒢`$ be the subgroup of $`GL(V)`$ preserving $`\widehat{S^{k1}X}`$.

###### Lemma 3.1

$`V\widehat{S^{k1}X}`$ is homogeneous under the action of $`𝒢`$.

Proof : To prove this result, we consider the elements $`\tau _B^1\tau _A`$ of $`𝒢`$. Whenever we are given two elements $`U,WV\widehat{S^{k1}X}`$, if there exists $`A,BV\widehat{S^{k1}X}`$ such that $`\tau _A(U)=\tau _B(W)`$, then $`U`$ and $`W`$ are in the same $`𝒢`$-orbit. But the set of the $`\tau _I^1\tau _A(I)`$ contains an open set in $`V`$ since the differential of the morphism $`A\tau _I^1\tau _A(I)`$ is the application $`A2AI`$, which is $`2Id`$ by lemma 2.2, so is invertible. We thus get that the $`𝒢`$-orbit of $`I`$ is dense; since $`I`$ may have been chosen to be any element such that $`Q(I)=1`$, this result holds for any element $`U`$ such that $`Q(U)0`$, and the proposition follows.

$``$

###### Proposition 3.1

$`V`$ is a prehomogeneous symmetric space under the action of $`𝒢`$.

Proof : We have just seen that it is prehomogeneous. If $`l`$ is a linear form, the equation $`Q(l)=0`$ is equivalent to $`D_IG^1(l)S^{k1}X`$, or $`lS^{k1}Y`$. Let us see now that if $`g𝒢`$, then $`{}_{}{}^{t}g𝒢`$: to this end it is enough to see that $`{}_{}{}^{t}g`$ preserves $`S^{k1}Y`$. Let $`lS^{k1}Y`$. For arbitrary $`A`$ in $`\mathrm{𝐈𝐏}VS^{k1}X`$, there exists $`BS^{k1}X`$ such that $`l=D_AG(B)`$. But $`{}_{}{}^{t}g.D_AG(B)=D_{g^1A}G(g^1B)`$, so that $`{}_{}{}^{t}g.lS^{k1}Y`$.
So let now define on $`𝒢`$ the involution $`\sigma :g{}_{}{}^{t}g_{}^{1}`$. Then $`g`$ is a fixed point of this involution if and only if $`g`$ preserves the quadratic form $`A,B=D_IG(A)(B)`$.
We may then finish the proof of proposition 3.1 by

###### Proposition 3.2

Let $`g𝒢`$. Let us consider the three following conditions:

1. $`g`$ preserves the product on $`V`$, that is $`(g.A)_K(g.B)=g.(A_KB)`$.
2. $`g`$ preserves $`I`$, $`g.I=I`$.
3. $`g`$ preserves the scalar product, $`g.A,g.B=A,B`$.

Then 1 and 2 are equivalent. Moreover, 1 implies 3 and the elements of the connected component of the identity in the set of elements satisfying 3 satisfy 1.

Remarks :

* As announced, this proposition identifies the stabilizer $`F_4`$ of $`I`$ in $`E_6`$ with the group of automorphisms of the exceptional Jordan algebra $`J_3(𝕆)`$, and also with the subgroup preserving a non-degenerate quadratic form.
* The equivalence between 1 and 2 in a Jordan algebra $`J`$ is expressed by the classical fact that an element of the structural group Str($`J`$) is in Aut($`J`$) if and only if $`g.I=I`$, cf for instance , p.148.

Proof :

* If 1 holds, then $`(g.I)_K(g.B)=g.B`$, so that $`g.I`$ is an identity. But in an algebra, there can be at most one identity, since if $`I`$ and $`I^{}`$ are identities, then $`I_KI^{}=I=I^{}`$. Thus $`g.I=I`$ (2).
* If 2 holds, since moreover $`g`$ preserves $`Q`$ up to a constant, $`g`$ preserves exactly $`Q`$. Since $`A,B=kQ(I,\mathrm{},I,A,B)(k+1)Q(I,\mathrm{},I,A)Q(I,\mathrm{},I,B)`$, then $`g.A,g.B=A,B`$ (3). We are going to see that $`g`$ commutes with $`G`$ before deducing 1. If $`M`$ and $`x`$ are element of $`V`$, then
$`Q(g.M,\mathrm{},g.M,x)=Q(M,\mathrm{},M,g^1x)`$, so
$`Q(g.M,\mathrm{},g.M,.)={}_{}{}^{t}g_{}^{1}.Q(M,\mathrm{},M,.)=g.Q(M,\mathrm{},M,.)`$. Dividing this equality by $`Q(M)`$, one deduces $`G(g.M)=g.G(M)`$. Differentiation yields $`D_{g.A}G(g.B)=g.D_AG(B)`$ and another differentiation in $`I`$ gives $`(g.A)_K(g.B)=g.(A_KB)`$.

We can also give another proof, more geometric, of this implication. In fact let us consider for $`g`$ satisfying (2) and $`A\widehat{X}`$ fixed the endomorphisms of $`V`$ equal to $`B(g.A)(g.B)`$ and $`Bg.(AB)`$. They agree projectively on $`X`$ since generically they are the orthogonal projection of $`I`$ on $`T_{g.A}XT_{g.B}X=g.(T_AXT_BX)`$. Moreover they vanish respectively when $`g.B\mathrm{\Sigma }_{(g.A)^{}}`$ and when $`B\mathrm{\Sigma }_A^{}`$ (if $`xX`$, then $`x^{}`$ denotes the intersection point between $`(xI)`$ and $`S^{k1}X`$ different from $`x`$), both conditions being equivalent because since $`g`$ preserves $`I`$ by hypothesis, $`g.A^{}=(g.A)^{}`$. By lemma 2.5, these two endomorphisms are proportionnal, and since they agree on $`I`$ they are equal, and by linearity $`(g.A)(g.B)=g.(AB)`$ holds even if $`A`$ is arbitrary.
* The last thing to be proved is that any element in the component of the identity in 3 satisfies 2. Any $`g𝒢`$ satisfies $`Q(g.A)=\lambda Q(A)`$ for some scalar $`\lambda `$. As before, if it satisfies 3, one deduces that $`G(g.M)=g.G(M)`$. For $`M=I`$, this yields $`G(g.I)=g.I`$. If $`g_0𝒢`$ is such that $`g_0.I=I`$, and if $`g`$ is near $`g_0`$, since $`I`$ is an isolated fixed point of $`G`$ (in fact the differential in $`I`$ of the application $`\phi :NG(N)N`$ is $`3Id`$), then $`g.I=I`$. We have shown that the set of all $`g`$ such that $`g.I=I`$ is open in the set of $`g`$ satisfying 3.

This implication has again a geometric proof: let $`g`$ preserve the scalar product, meaning that for all $`A\mathrm{𝐈𝐏}V`$, the orthogonal hyperplane to $`g.A`$ is the image by $`g`$ of the orthogonal hyperplane to $`A`$. Choose $`AX`$. Then the former (respectively the latter) hyperplane is by definition of the scalar product the tangent hyperplane to $`S^{k1}X`$ at the intersection point $`(g.A)^{}`$ (respectively $`g.A^{}`$) of the line $`(g.A,I)`$ (respectively $`(g.A,g.I)`$) with $`S^{k1}X`$. If they are equal, this implies that $`(g.A)^{}\mathrm{\Sigma }_{g.A^{}}`$, and so that $`g.I\mathrm{\Sigma }_{(g.A)^{}},I`$.

Suppose now that $`g.II`$ (projectively) and let $`AX`$. Then the line $`(I,g.I)`$ in $`\mathrm{\Sigma }_{(g.A)^{}},I`$ cuts $`\mathrm{\Sigma }_{(g.A)^{}}`$. Thus there exists a point in $`(I,g.I)\mathrm{\Sigma }_{(g.A)^{}}`$, thus in $`(I,g.I)T_{(g.A)^{}}S^{k1}XS^{k1}X`$. Since $`(I,g.I)S^{k1}X`$ is finite and since for fixed $`M`$ the fact that $`MT_{(g.A)^{}}S^{k1}X`$ is a closed condition upon $`A`$, there exists a fixed $`M`$ which lies in every $`T_{(g.A)^{}}S^{k1}X=\tau _I(g.A)`$, and thus in all $`T_PS^{k1}X`$ (proposition 2.2), which is contradictory.

$``$

On such a prehomogeneous symmetric space, one can define naturally an algebra structure; let us do it following the notations of W. Bertram  and see that this product is nothing else than $`_K`$. For the moment, I will denote by $`_B`$ this new product. Let $`Id`$ be the identity in $`𝒢`$, then $`d\sigma _{Id}`$ is an involution of the Lie algebra $`𝔤`$ of $`𝒢`$; let us denote by $`𝔤^+`$ and $`𝔤^{}`$ the two eigenspaces associated to the eigenvalues 1 and -1. Let $`E`$ denote the evaluation $`gGg.I`$ and $`e`$ its differential. The latter yields an isomorphism between $`𝔤^{}`$ and $`V`$ since the orbit of $`I`$ is open. The product on $`V`$ is then given by $`A_BB=e^1(A).B`$. A classical result is that equipped with this product, $`V`$ is Lie triple system, meaning that if $`A`$ and $`B`$ are two elements of $`V`$, then the commutator $`[M_A,M_B]`$ is a derivation of $`_B`$, recalling that $`M_U`$ stands for the morphism of multiplication by $`U`$ (cf , p.44).
Let us see that $`_B=_K`$. The elements $`D_AG`$ of $`𝒢`$ are symmetric in the sense that $`D_AG(B)(C)=D_AG(C)(B)`$, as was shown in the preceding section. Thus they satisfy $`{}_{}{}^{t}g=g`$, or $`\sigma (g)=g^1`$. The derivative $`M_A`$ of $`\frac{1}{2}D_AG`$ at $`I`$ in the direction $`A`$ then belongs to $`𝔤`$ and satisfies $`d\sigma _{Id}(g)=g`$, so it is in $`𝔤^{}`$. Since $`A_KI=A`$, $`e^1(A)=M_A`$ and

$$A_BB=M_A(B)=A_KB$$

To conclude that this algebra structure is a Jordan algebra, I can use the following result ( p.108):

###### Theorem 3.3

A semi-simple Lie triple system is a Jordan algebra.

## 4 The Severi case

In the case of Severi varieties, one can show by hand a Cayley-Hamilton type relation, which implies that our algebra is power associative, meaning that the subalgebra generated by one element is associative. Let me recall that in that case $`Q`$ has degree 3.

First I prove that the matrix $`Q(A,A,.)`$ is the comatrix of $`A`$:

###### Lemma 4.1

$`AQ(A,A,.)=Q(A)I`$.

Proof : It is a known fact (cf for instance ) that the birational map $`G`$ is an involution if we identify $`V`$ and $`V^{}`$. Moreover this involution sends $`Sec(X)`$ onto $`X`$. So $`xSec(X)`$ if and only if $`Q(x,x,.)Sec(X)`$. Then $`Q[Q(A,A,.)]=Q(A)^2`$. Differentiating this relation twice will lead to relations which imply the lemma. A first derivation yields:
$`Q[Q(A,A,.),Q(A,A,.),Q(A,B,.)]=Q(A)Q(A,A,B)`$. If $`U`$ is the linear form
$`Q(A,B,.)`$, one reads the relation as $`Q[Q(A,A,.),Q(A,A,.),U]=Q(A)A,U`$. But for generic $`A`$, the map $`BQ(A,B,.)`$ is an isomorphism (it is the case as soon as $`ASec(X)`$: cf ); we can deduce that for generic $`A`$, the previous relation holds for all $`U`$, so that

$$Q[Q(A,A,.),Q(A,A,.),.]=Q(A)A.$$
(2)
Thus this relation is true for any $`A`$. Differentiating again yields

$$4Q[Q(A,A,.),Q(A,B,.),.]=3Q(A,A,B)A+Q(A)B.$$
(3)
Letting $`B=I`$ and taking into account (1) (p.3) we get

$$2Q[Q(A,A,.),A,.]=6Q(I,I,A)Q[Q(A,A,.),I,.]Q(A)I3Q(A,A,I)A.$$
(4)
Finally, computing this linear form in $`I`$, one gets

$$2Q[Q(A,A,.),A,I]=3Q(I,I,A)Q(A,A,I)Q(A).$$
(5)
Now, by definition,

$$\begin{array}{ccc}\hfill AQ(A,A,.),U& =& Q[Q(A,A,.),A,U]+\frac{3}{2}Q(A,A,I)A,U\hfill \\ & & +\frac{3}{2}Q(I,I,A)Q(A,A,U)3Q[Q(A,A,.),A,I]I,U\hfill \end{array}$$

Taking into account relations (4) and (5), one proves then that

$$\begin{array}{ccc}\hfill AQ(A,A,.),U& =& 3Q[Q(A,A,.),I,U)Q(I,I,A)+Q(A)I,U\hfill \\ & & +\frac{3}{2}Q(I,I,A)Q(A,A,U)\frac{9}{2}Q(A,A,I)Q(I,I,A)U,I\hfill \end{array}$$

Moreover,

$$\begin{array}{ccc}\hfill Q[Q(A,A,.),I,U]& =& Q[Q(A,A,.),I,3Q(I,I,U)I2Q(I,U,.)]\hfill \\ & =& \frac{3}{2}Q(A,A,I)Q(I,I,U)\frac{1}{2}Q(A,A,U)\hfill \end{array}$$

applying relation (3) with $`A=I`$ and $`B=U`$.

Therefore $`AQ(A,A,.),U=Q(A)I,U`$.

$``$

Now, since $`Q(A\lambda I)=Q(A)3Q(A,A,I)\lambda +3Q(A,I,I)\lambda ^2\lambda ^3`$ is the caracteristic polynomial of $`A`$, one expects that:

###### Lemma 4.2 (Cayley-Hamilton)

$`AAA=3Q(A,I,I)A^23Q(A,A,I)A+Q(A)I`$

Proof : Since $`AA=Q(A,A,.)+3Q(I,I,A)A3Q(I,A,A)I`$, this is a consequence of the previous lemma.

$``$

An easy consequence of this proposition is:

###### Corollary 4.1

The product is power associative.

Proof : If $`I,A,A^2`$ are independent vectors in $`V`$, let $`M_A`$ denote the matrix, expressed in this base, of the multiplication by $`A`$ in the subalgebra generated by $`A`$:

$$M_A=\left(\begin{array}{ccc}0& 0& Q(A)\\ 1& 0& 3Q(A,A,I)\\ 0& 1& 3Q(A,I,I)\end{array}\right)$$

If $`I,A`$ and $`A^2`$ are dependent let me define $`M_A`$ by the same formula. Let also $`A_i`$ be the vector which can be expressed as the linear combinaison of $`I,A`$ and $`A^2`$ given by the first column-vector of the matrix $`M_A^i`$. Then it is sufficient to convince oneself that any expression written only with $`A`$, the sign $``$ and brackets, equals $`A_i`$, $`i`$ being the number of written $`A`$’s. If $`i2`$, this is trivial; for $`i=3`$, this a consequence of the previous lemma; for $`i=4`$, one has to show that

$$\begin{array}{ccc}\hfill A^2A^2=AA^3& =& [9Q(A,I,I)^23Q(A,A,I)]A^2\hfill \\ & & +[Q(A)9Q(A,I,I)Q(A,A,I)]A+3Q(A,I,I)Q(A)I\hfill \end{array}$$

and it is an easy consequence of the shown relations. Lastly, for $`i5`$, one can argue by induction.

A consequence of this corollary and of theorem 2.15 p.52 of , which states that a unitary Lie triple system is a Jordan algebra if and only if it is power associative, is again that our algebra is a Jordan algebra. Moreover, lemma 4.2 shows that this algebra is of rank at most 3.

Pierre-Emmanuel CHAPUT

INSTITUT FOURIER

Laboratoire de Mathématiques

UMR5582 (UJF-CNRS)

BP 74

38402 St MARTIN D’HERES Cedex (France)

chaput@ujf-grenoble.fr


text:
# Orbital state and magnetic properties of LiV2O4

## I Introduction

Heavy-fermion (HF) materials are typically intermetallic compounds containing Ce, U, or Yb atoms. They are characterized by extraordinarily strongly renormalized effective masses, $`m^{}1001000m_e`$,Anders75 ; Stewart84 ; Aeppli92  as inferred from the electronic specific heat coefficient $`\gamma (T)C_e(T)/T`$ at low temperature. They also show an apparent local moment paramagnetic behavior with a strongly enhanced spin susceptibility $`\chi `$ at low temperatures. The discovery by Kondo et al. Kondo7  of the HF behavior in LiV2O4 with a Kondo or spin fluctuation temperature T$`{}_{K}{}^{}`$28 K has significant importance, because this is the first d-electron system that shows HF characteristics. Kondo et al. reported a large electronic specific heat coefficient $`\gamma 0.42`$J/(mol K2) at 1 K, which is much larger than those of other metallic transition metal compounds like, e.g., Y1-xScxMn2 \[$`\gamma `$ 0.2 J/(mol K2)\]Ballou96  and V2-yO3 \[$`\gamma `$0.07 J/(mol K2)\].Carter93  Also a crossover from the local moment to a renormalized Fermi-liquid behavior was observed with decreasing temperature. Recently Urano et al. Urano2000  reported that the electrical resistivity $`\rho `$ of single crystals exhibits a T2 temperature dependence $`\rho =\rho _0+AT^2`$ with an enormous A, which like in conventional HF systems scales with $`\gamma ^2`$.kawo  In the temperature range $`50`$$`1000`$ K the experimental magnetic susceptibility follows a Curie-Weiss law with a negativ Curie-Weiss temperature, which indicates a weak antiferromagnetic (AF) V-V spin interaction (see later in the text). No magnetic ordering was observed down to 0.02 K.Johnston99

These unexpected phenomena entailed numerous experiments, which confirmed the HF behavior of LiV2O4 in a variety of physical quantities: Johnston et al. Johnston99  carried out specific heat and thermal expansion measurements. Kondo et al. Kondo99  described the synthesis, characterization and magnetic susceptibility versus temperature. Onoda et al. Onoda97  explored spin fluctuations and transport in the spinel systems LixMg1-xV2O4 and LixZn1-xV2O4 through measurements of x-ray diffraction, electrical resistivity, thermoelectric power, magnetization, and nuclear magnetic resonance (NMR). The electron-spin resonance (ESR) and the magnetic susceptibility in pure and doped LiV2O4 were measured by Lohmann et al..Lohmann  Photoemission studies of the hole doped Mott insulator Li1-xZnxV2O4 were done by Fujimori et al..Fujimori88  A series of 7Li-NMR experiments were carried out by Fujiwara et al. Fujiwara98  for LiV2O4 and also for Li1-xZnxV2O4.Fujiwara99  The Knight shift, spin susceptibility and relaxation times were determined from 7Li-NMR experiments by Mahajan et al..Mahajan98  Krimmel et al. Krimmel99  presented results for the magnetic relaxation of LiV2O4 obtained by means of quasi-elastic neutron scattering. Trinkl et al. Trinkl00  investigated spin-glass behavior in Li1-xZnxV2O4. Urano et al. Urano2000  experimentally observed results for C(T), $`\chi `$(T), resistivity $`\rho `$(T) and Hall coefficient RH(T) for single crystal samples. Recently, Lee et al. Lee01  performed inelastic neutron scattering measurements and Fujiwara et al. Fujiwara02  studied the spin dynamics under high pressure. A review of various experiments and theoretical research is collected in the work of Johnston.Johnston

Let us summarize the experimental efforts concerning the measurements of the spin susceptibility $`\chi `$(T). As mentioned before, a temperature dependent spin susceptibility $`\chi `$(T) is observed in the temperature range from 50 to 1000 K, which fits well to the Curie-Weiss lawKondo7 ; Urano2000 ; Johnston99 ; Hayakawa ; Kondo99 ; Onoda97 ; Lohmann ; Fujiwara98 ; Fujiwara99 ; Mahajan98 ; Trinkl00 ; Lee01 ; Johnston ; Takagi87 ; Nakajima91 ; Johnston95 ; Ueda97 ; Kessler71 ; Chamberland86 ; Brando02 ; Miyoshi02  $`\chi `$(T)=$`\chi _0`$+C/(T-$`\theta `$). However, depending on the quality of samples and experimental techniques, the values of the Curie constant C obtained from fitting the experimental data are in the range from 0.329–0.468 cm3K/mol.Mahajan98 ; Kessler71  More important and of direct physical importance is the value of the effective paramagnetic moment $`p_{eff}`$, which is defined via the Curie constant as $`p_{eff}^2:=3Ck_B/(N_A\mu _B^2)`$. The extracted value $`p_{eff}`$ lies in the range between 1.62 and 2.1.Lee01 ; Miyoshi02  The Curie-Weiss temperature obtained in those experiments is also slightly different and encompasses the interval $`\theta =20\mathrm{}60`$ K, which indicates a weak antiferromagnetic (AF) V-V spin interaction. If one further assumes that the effective spin value is S=1/2, an experimental estimation of the Landé factor $`g^2=p_{eff}^2/[S(S+1)]`$ leads to values between 1.87and 2.23.Mahajan98 ; Kessler71

From a theoretical point of view, LiV2O4 has been intensively studied by standard band structure calculations by various groups using different implementations of density functional theory dft  within the local density approximation (DFT/LDA).lda  Anisimov et al. Anisimov99  investigated the possibility of localization of the $`d`$-states in LiV2O4 within the linearized muffin-tin orbitals (LMTO) basis LMTO  supplemented by the LDA+U method.ldau  The electronic structure was furthermore studied by Eyert et al. Eyert99  with the scalar-relativistic augmented spherical wave (ASW) basis,asw  while Matsuno et al. Mattheiss  used a full-potential, scalar-relativistic implementation Mattheiss86  of the linear augmented plane wave (LAPW) approach Andersen75  for the band structure calculation and furthermore applied a simple tight-binding (TB) model.Mattheiss82  Singh et al. Singh99  also used the full potential LAPW Singh94 ; Blaha ; Wei  for calculating the band structure and a TB-LMTO method LMTO  to analyze the band symmetry.

A relative comparison of LiV2O4 and lithium titanate (LiTi2O4) with original HF systems was done by Varma Varma99  to provide some qualitative understanding of these compounds. The two-band Hubbard model in the slave-boson mean-field approximation was applied to LiV2O4 by Kusunose et al. Kusunose00  to investigate the evolution of bands due to the Coulomb interactions. Hopkinson et al. presented a simple two-band model Hopkinson  and a $`t`$-$`J`$ model with a strong Hund’s coupling for the $`d`$-electrons Hopkinson312  to find evidence for a two-stage screening in LiV2O4. Fujimoto investigated the Hubbard chains network model on corner-sharing tetrahedra as a possible microscopic model for the HF behavior in LiV2O4.Fujimoto  The competition between the Kondo effect and frustrating exchange interactions in a Kondo-lattice model within a large-N approach for the spin liquid together with dynamical mean-field theory were studied by Burdin et al..Burdin

Despite all this theoretical effort, there does not yet exist an undisputed microscopic explanation of the HF behavior of LiV2O4 at low temperatures. It has been attempted to explain the low-temperature properties of LiV2O4 by a mechanism analogous to one for systems with local moments on a pyrochlor lattice, which are frustrated with respect to the antiferromagnetic interactions. A novel attempt to provide a microscopic model based on material properties of LiV2O4, which does not evoke the idea of frustration was suggested by Anisimov et al..Anisimov99  Their basic idea is a separation of the electrons on partially filled t2g orbitals into localized ones, forming local moments, and delocalized ones, producing a partially filled metallic band. The hybridization between those two subsets of electrons, like in $`f`$-electrons materials, can give rise to heavy-fermion effects. However, in this work the conclusions were based on an LDA+U calculation,ldau  which is essentially a static mean-field approximation and surely too crude to give a proper description of LiV2O4.

The present work reports on the investigation of the orbital state and the magnetic properties of LiV2O4 using the novel LDA+DMFT(QMC) approach. This material specific theory extracts informations about the non-interacting band structure from a DFT/LDA calculation, while treating the local Coulomb interactions via the dynamical mean-field theory (DMFT), which is a well-established non-perturbative approach to study localization effects in strongly correlated materials. The resulting DMFT equations are then solved by quantum Monte-Carlo simulations. The main goal of this study is to further explore the idea of a separation of the $`d`$-electrons in LiV2O4 into two subsets, localized and itinerant as proposed in Ref. Anisimov99, . The rest of the paper is divided into two parts: In the first we discuss standard DFT/LDA results (section II) and then present our LDA+DMFT(QMC) results in the second (section III). A short summary concludes the paper.

## II LiV2O4: DFT/LDA results

### II.1 Crystal structure and $`d`$ orbital splitting

LiV2O4 has the fcc normal-spinel structure with non-symmorphic space group $`Fd3m`$ and was first synthesized by Reuter and Jaskowsky in 1960.Reuter

The Li ions are tetrahedrally coordinated by oxygens, while the V sites are surrounded by a slightly distorted edge-shared octahedral array of oxygens (Fig. 1). The corresponding unit cell of the face-centered cubic lattice contains two LiV2O4 formula units (14 atoms) with four V atoms, which form a

tetrahedron (Fig. 2). The LiV2 substructure is the same as the C15 structure AB2, where the local moments at the B sites are highly frustrated.Wada89  The observed lattice constant of LiV2O4 is 8.22672 Å at 4 K.Kondo79  The eight oxygen atoms in the primitive cell are situated at the 32e-type sites, at positions which are determined by the internal-position parameter x=0.2611 in units of the lattice constant.

The total space group of the crystal is cubic but the local point group symmetry of the V ion crystallographic position is trigonal $`D_{3d}`$. The different trigonal axes of every V atom in the unit cell are directed towards the center of the tetrahedron (Fig. 2). Since the formal oxidation state of V is non-integer V3.5+ (configuration $`d^{1.5}`$) and the V ions are crystallographically equivalent, LiV2O4 must be metallic as it is observed.Reuter

The octahedral crystal field at the V sites in the spinel structure

splits the V 3d bands into three degenerate and partially filled t2g bands and two empty e$`{}_{}{}^{\sigma }{}_{g}{}^{}`$ bands. The Fermi level lies within the t2g complex, thus the transport properties of LiV2O4 are solely associated with the t2g bands. The trigonal symmetry of the V ions splits the cubic t2g levels into one a1g and two degenerate e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ levels (Fig. 3). However, this splitting is not large enough to separate the t2g band into two subbands.Mattheiss

### II.2 DFT/LDA band structure

Based on DFT/LDA dft ; lda  within the LMTO method,LMTO  we performed first-principle calculations of the electronic structure of LiV2O4.

The radii of the muffin-tin spheres were RLi=2.00 a.u., RV=2.05 a.u., and RO=1.67 a.u. The resulting densities of states (DOS) are shown in Figs. 4 and 5. In Fig. 4, there are three well-separated sets of bands:

completely filled O-2$`p`$-bands, partially filled t2g bands, and empty e$`{}_{}{}^{\sigma }{}_{g}{}^{}`$ bands. The bands in the energy range from -8 eV to -3 eV originate mainly from O-2$`p`$ states and have only small admixtures from V-3$`d`$ states. The upper two groups of bands, which extend from -1.0 eV to 0.8 eV and from 2.3 eV to 3.2 eV, are predominantly derived from the V-3d states. Although additional small O-2$`p`$ contributions are apparent in this energy range, the $`p`$-$`d`$ hybridization is much reduced compared to other early transition metal oxides.Eyert98  Due to the crystal field of the slightly distorted octahedral coordination of the V atoms by the oxygen atoms, a clear separation of the 3$`d`$ t2g and e$`{}_{}{}^{\sigma }{}_{g}{}^{}`$ groups of bands is visible in Fig. 4. Whereas the former states appear exclusively around the Fermi energy, the e$`{}_{}{}^{\sigma }{}_{g}{}^{}`$ states prevail at higher energies. Contributions of the V 3d states to the oxygen-derived bands originate almost exclusively from the e$`{}_{}{}^{\sigma }{}_{g}{}^{}`$ states, which form $`\sigma `$-bonds and experience a strong overlap with the O-2p states. In contrast, the t2g orbitals, which give rise to $`\pi `$ bonds, yield only a negligible contribution in this energy range. In addition to $`p`$-$`d`$ bonds, the t2g states experience strong $`\sigma `$-type overlap with the t2g orbitals at neighboring vanadium sites of the fcc sublattice. Hence, these d-states take part in two different types of bonding, namely $`\sigma `$-type V-V and $`\pi `$-type V-O bonding, which leads to two different bandwidths for t2g and e$`{}_{}{}^{\sigma }{}_{g}{}^{}`$ states. Since both the metal-metal and metal-oxygen bonds are mediated through the same orbital, a simple analysis of the partial DOS would not allow to distinguish the different roles played by the t2g orbitals. Eyert et. al. Eyert99  used a local coordinate system with the Z-axis along the trigonal direction (111) pointing towards the center of the tetrahedron formed by V ions (see Fig. 2) and plotted the V $`d_{3z^2r^2}`$, $`d_{xz}+d_{yz}`$ and $`d_{x^2y^2}+d_{xy}`$ partial DOS. While $`d_{3z^2r^2}`$ orbitals are of pure t2g character, the other four orbitals comprise a mixture of t2g and e$`{}_{}{}^{\sigma }{}_{g}{}^{}`$ states. We have calculated the partial DOS for a1g and e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ orbitals, using the irreducible representations of the $`D_{3d}`$ group according to Terakura et al.Terakura  with the following linear combinations of the t2g cubic harmonics: the a1g orbital is given by $`(xy+xz+yz)/\sqrt{3}`$ and the two e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ orbitals by $`(zxyz)/\sqrt{2}`$ and $`(yz+zx2xy)/\sqrt{6}`$. These three particular linear combinations are valid if the coordinate axes X, Y and Z are directed along V-O bonds. If the Z direction is chosen along one of the trigonal axes described above, then the a1g orbital is the $`3z^2r^2`$ orbital in the local coordinate system.

The projected partial LDA DOS of the a1g and the e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ orbitals are shown in Fig. 5. The bandwidth of the a1g orbital W$`_{a_{1g}}`$=1.35 eV is almost a factor of two smaller than the e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ bandwidth W$`_{e_g^\pi }`$=2.05 eV. Nonetheless, we found within LDA for all three t2g derived orbitals nearly the same occupancies: n$`_{a_{1g}}`$=0.60 and n$`_{e_g^\pi }`$=0.45. Almost all spectral weight of the a1g orbital is concentrated around the Fermi level in the region from -0.2 eV to 0.3 eV. In contrast to the a1g orbital the e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ DOS is flat at the Fermi level. The largest part of the spectral weight of the e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ orbitals is situated in the interval from 0.3 eV to 0.85 eV. Despite such a different spectral weight the a1g and e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ bands are not completely separated in energy. However, there is a significant difference in the centers of gravity calculated from the corresponding partial DOS, which can be interpreted as a measure for the trigonal splitting of the t2g states.

The trigonal splitting is much smaller than the bandwidth but has a great importance for the understanding of the physics of the LiV2O4 system in the presence of strong Coulomb interaction. The value and the sign of the trigonal splitting will determine the orbital in which the V 3$`d`$ electrons should be localized when a strong Coulomb interaction, which is larger than the bandwidth, is taken into account.Anisimov99  We found that this trigonal splitting value is very sensitive to the accuracy of the band structure calculations. In order to increase the accuracy, the overlap between atomic spheres in our LMTO calculation was set to zero and more empty spheres were introduced. For the following we define the trigonal splitting of the t2g states as the difference of the centers of gravity of the a1g and the e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ projected DOS. We find that the a1g center of gravity is 0.26 eV lower than that of the e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ band ($`c_{a_{1g}}`$=0.14 eV, $`c_{e_g^\pi }`$=0.40 eV; see Fig. 5). One can thus conclude from our LDA calculations that the a1g orbital is more favorable for the localization of electrons.

The effective mass $`m^{}`$ is known to be a measure for the Coulomb correlations and can be obtained from the electronic specific heat coefficient $`\gamma `$ at low temperatures. From the LDA-calculated electronic specific heat coefficient $`\gamma ^{LDA}`$, one can infer the ratio of the effective mass to the band mass $`m^{}`$/$`m_b`$=$`\gamma `$/$`\gamma ^{LDA}`$. Here, the former is related to the LDA DOS at the Fermi level via $`\gamma ^{LDA}`$=$`\pi ^2k_B^2N_AD(E_F)`$/3, and $`\gamma `$ is the experimental value of the electronic specific heat coefficient taken from.Kondo7  For LiV2O4 we found $`m^{}`$/$`m_b`$$``$ 25.8, which is in good agreement with previous results.Mattheiss  Such a huge enhancement of the quasi particle mass $`m^{}`$ is a strong evidence that Coulomb correlations are important in LiV2O4 and have to be taken into account in order to describe the physics of this system.

## III A microscopic theory for LiV2O4

### III.1 LDA+DMFT(QMC) scheme

Based on the $`d=\mathrm{}`$ limitMetzVoll89 , the dynamical mean-field theory (DMFT)vollha93 ; pruschke ; georges96  was developed as a non-perturbative approach to describe strongly correlated electron systems. It permits the calculation of electronic spectra for systems with local electronic Coulomb correlations. The LDA+DMFT approach is a merger of the DFT/LDA and the DMFT techniques.poter97 ; Lichtenstein98  It combines the strength of the DFT/LDA, viz describing the weakly correlated part of the ab initio Hamiltonian, i.e., electrons in $`s`$\- and $`p`$-orbitals and the long-range part of the Coulomb interaction, with the ability of the DMFT to treat electronic correlations induced by the local Coulomb interaction. In this paper we will only briefly discuss the relevant parts of the LDA+DMFT approach and refer the reader to a recent report by Held et al. Held01  for more details.

For a given material, one can extract a LDA Hamiltonian $`\widehat{H}_{\mathrm{LDA}}^0`$ and supplement it the local Coulomb interactions:

$`\widehat{H}=\widehat{H}_{\mathrm{LDA}}^0`$ $`+`$ $`U{\displaystyle \underset{m}{}}{\displaystyle \underset{i}{}}\widehat{n}_{im}\widehat{n}_{im}`$
$`+`$ $`{\displaystyle \underset{i}{}}{\displaystyle \underset{mm^{}}{}}{\displaystyle \underset{\sigma \sigma ^{}}{}}(U^{}\delta _{\sigma \sigma ^{}}J)\widehat{n}_{im\sigma }\widehat{n}_{im^{}\sigma ^{}}.`$
Here, the index $`i`$ enumerates the V sites, $`m`$ denotes the individual t2g orbitals, and $`\sigma `$ the spin. $`H_{\mathrm{LDA}}^0`$ is a one-particle Hamiltonian generated from the LDA band structure with an averaged Coulomb interaction subtracted to avoid a double counting of the Coulomnb interaction.poter97  $`U`$ is the local intra-orbital Coulomb repulsion and $`J`$ the exchange interaction. The local inter-orbital Coulomb repulsion $`U^{}`$ is then fixed by rotational invariance: $`U^{}=U2J`$. The actual values for $`U`$ and $`U^{}`$ can be obtained from an averaged Coulomb parameter $`\overline{U}`$ and Hund’s exchange $`J`$, which can be calculated with LDA. The quantity $`\overline{U}`$ is related to the Coulomb parameters $`U`$ and $`U^{}`$ via

$$\overline{U}=\frac{U+(N_{\mathrm{orb}}1)U^{}+(N_{\mathrm{orb}}1)(U^{}J)}{2N_{\mathrm{orb}}1},$$
(2)
where Norb is the number of interacting orbitals (Norb=3 in our case). Since $`U`$ and $`U^{}`$ are not independent, the two values $`\overline{U}`$ and $`J`$ are sufficient to determine $`U`$ from this relation.Held01 ; Zoelfl00

The DMFT maps the lattice problem (III.1) onto an effective, self-consistent impurity problem. A reliable method to solve this (multi-band) quantum impurity problem is provided by quantum Monte Carlo (QMC) simulations,QMC  which are combined with the maximum entropy method MEM  for the calculation of spectral functions from the imaginary time QMC data. This technique has been applied to calculate properties of several transition metal oxides.Liebsch00 ; Nekrasov00 ; Held01a

A computationally important simplification is due to the fact that in cubic spinel the t2g states do not mix with the e$`{}_{}{}^{\sigma }{}_{g}{}^{}`$ states. In this particular case the self-energy matrix $`\mathrm{\Sigma }_{m\sigma }(z)`$ is diagonal with respect to the orbital and spin indices. Under this condition the Green functions $`G_{m\sigma }(z)`$ of the lattice problem can be expressed in the DMFT as Hilbert transform of the non-interacting DOS $`N_m^0(ϵ)`$,

$$G_{m\sigma }(z)=𝑑ϵ\frac{N_m^0(ϵ)}{z\mu _\mathrm{B}B\sigma \mathrm{\Sigma }_{m\sigma }(z)ϵ}.$$
(3)
This procedure avoids the rather cumbersome and problematic $`k`$-integration over the Brillouin zone by the analytical tetrahedron method.Lambin84  The LDA DOS $`N_m^{(0)}(ϵ)`$ for different orbitals (different $`m`$) of the 3$`d`$ t2g states in LiV2O4 is displayed in Fig. 5.

A particularly interesting quantity for LiV2O4 is the magnetic susceptibility $`\chi (T)`$. In order to calculate $`\chi (T)`$ we use the definition $`\chi (T)=lim_{B0}M(T)/B`$, where $`M(T)`$ is the magnetization due to the applied magnetic field $`B`$. Obviously, $`M(T)`$ can be obtained directly from the QMC data via

$$M(T)=\mu _\mathrm{B}\underset{m=1}{\overset{N_{\mathrm{orb}}}{}}(n_mn_m)$$
(4)
and

$$n_{m\sigma }=G_{m\sigma }(\tau =0^+).$$
(5)
Since QMC results are subject to both statistical and systematic errors, a direct evaluation of $`M(T)/B`$ for small $`B`$ will inevitably lead to unpredictable scattering of the results for $`\chi (T)`$. To avoid these problems, we perform calculations for $`M(T,B)`$ for a series of small fields $`B`$ and extract $`\chi (T)`$ from a least-squares fit as the slope of $`M(T,B)`$ as $`B0`$.

### III.2 Single-particle properties

The DMFT calculations are based on the DFT/LDA-DOS $`N_m^0(ϵ)`$ for the a1g and e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ orbitals presented in Fig. 5. The total number of electrons in these three orbitals was fixed to n=1.5, in accordance with the +3.5 valency of V ions in LiV2O4. The $`d`$-$`d`$ Coulomb interaction parameter $`\overline{U}`$=3.0 eV and exchange

Coulomb interaction parameter $`J`$=0.8 eV were calculated Anisimov99  by the constrained LDA method.Gunnarsson89  The temperature used in our QMC simulations was approximately 750 K. While the scheme in principle poses no restrictions on the temperature values, the QMC code used presently limits our calculations to these rather high temperatures because of computing power limitations.Nekrasov00

The partial DOS of a1g and e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ orbitals obtained from the analytical continuation of the QMC results are shown in Fig. 6. In comparison with the non-interacting case (see Fig. 7), a considerable transfer of spectral weight has taken place, especially the a1g orbital

appears to be strongly renormalized by Coulomb interactions. Furthermore, in contrast to the LDA results, where the occupation of the a1g and e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ orbitals is roughly the same, the DMFT yields $`n_{a_{1g}}0.9`$ and $`n_{e_g^\pi }0.3`$. These numbers clearly demonstrate that one electron is nearly localized in the a1g orbital, while the e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ states remain weakly correlated and metallic with a filling close to 1/8. Nevertheless, the e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ orbitals are remarkably broadened by Coulomb interactions in comparison with the LDA picture (fig. 7). Slight differences between the two degenerate e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ orbitals originate from the statistical nature of the QMC method and the following analytical continuation withh MEM.

To discuss the origin of the structures in the DOS of Fig. 6, it is helpful to look at the spectrum of the atomic Hamiltonian and the corresponding positions of the one-particle excitations. The states corresponding to atomic occupancies up to two electrons are listed in Tab. 1 together with their energies. Since the Hubbard $`U`$ is large and we have to accommodate $`1.5`$ electrons, with one electron in the a1g orbital, the ground state has to be a suitable mixture of two states, which both have a singly occupied a1g orbital, but differ in the occupancy of the e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ orbitals. The inspection of all possibilities in Tab. 1 leaves only $`|\sigma |0|0`$, $`|\sigma |\sigma |0`$ and $`|\sigma |0|\sigma `$ as candidates. In order for these three to be (nearly) degenerate, $`ϵ_{a_{1g}}+\mathrm{\Delta }ϵ+U^{}J=0`$ or $`ϵ_{a_{1g}}=U^{}+J\mathrm{\Delta }ϵ`$. Inserting the numbers for $`U^{}`$ and $`J`$ and the LDA-value for $`\mathrm{\Delta }ϵ`$ leads to $`ϵ_{a_{1g}}3.1`$ eV. The possible one-particle excitations with respect to this ground state configuration and their energies can now be constructed easily, leading to the results in Tab. 2.

It is important to note that the single-particle excitations of the a1g orbital with $`\omega _0<0`$ have two distinct contributions, namely one of the usual type “singly occupied $``$ unoccupied”, and a second that actually involves a doubly occupied state build of a mixture of a1g and e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ states, i.e., a mixed-valent state. The energy of this latter excitation is given directly by the trigonal splitting, i.e., this feature can also serve as a means to extract this number from photoemission experiments.

That the excitations listed in Tab. 2 directly map to the peaks in the DOS Fig. 6 can be shown by using another technique to solve the DMFT equations, namely resolvent perturbation theory and NCA (see e.g. Ref. Zoelfl00, ). This approach allows for a direct identification of different excitation channels (i.e., different initial particle numbers) and a distinction between a1g and e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ states. The result is shown in Fig. 8, where the black lines denote a1g and the gray ones e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ single-particle excitations. Full lines stand for a singly occupied

initial state, dashed lines for a doubly occupied initial state and dot-dashed lines for triply occupied initial state. Each of the dominant peaks correspond to one of the transitions listed in Tab. 2. For clarity, the different excitation energies are marked by dotted vertical lines. Apparently, all peaks in Fig. 6 have their counterparts in Fig. 8, explaining them as simply due to the atomic multiplet structure. The shifts are typical renormalizations occurring in quantum impurity models. Especially the sharp peak at $`\omega 0.25`$ eV in the a1g-DOS is part of the lower Hubbard band, i.e., the Fermi energy is located at the upper edge of the lower Hubbard band, leading to the observed filling close to $`1`$. These explanations show that no Kondo-resonances are seen in the LDA+DMFT(QMC) spectra at these elevated temperatures, consistent with experiment. Note also that the structures in the e$`{}_{}{}^{\pi }{}_{g}{}^{}`$-band around $`\omega 1.5`$ eV are related to corresponding features in the LDA e$`{}_{}{}^{\pi }{}_{g}{}^{}`$-band located roughly 1.5 eV below the main structure at $`0.75`$ eV (see Fig. 6). The double peak structure at $`\omega >0`$, on the other hand, consists of two different processes with excitation energies $`\omega _0=0`$ and $`\omega _0=J`$, respectively. Finally, the peak around $`\omega =4`$ eV in the e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ DOS can be identified as an excitation into a triply occupied state $`|\sigma |\sigma \sigma `$ with energy $`U3J`$.

The orbital occupation, which confirms the earlier conjecture based on the LDA+U approach,Anisimov99  can be readily understood from the previous analysis of the LDA band structure. There we found that the center of mass of the a1g orbital is 0.26 eV lower than the corresponding value for the e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ orbitals. In the absence of Coulomb correlations the bandwidth is significantly larger than this energy difference, i.e., this splitting does not have any significant effect. However, with a Coulomb interaction $`\overline{U}`$=3.0 eV, which is significantly larger than the kinetic energy term (bandwidth $`W`$$``$2 eV), this small difference in connection with the smaller bandwidth of the a1g orbitals will favor a localization of the electrons in the a1g orbital for energetic reasons.

### III.3 Paramagnetic susceptibility: Competition of two exchange processes

The LDA+DMFT(QMC) result that roughly one electron is localized in the a1g orbital has several immediate consequences, which can be tested with experimental findings. A rather direct consequence is that the electron localized on the a1g orbital leads to a local moment corresponding to $`S=1/2`$ per Vanadium atom and thus a Curie-like susceptibility, consistent with experiment. The remaining $`0.5`$ electrons per V ion in the metallic eg band will lead to a small and temperature independent Pauli contribution to the susceptibility.

From an experimental point of view, the magnetic properties of LiV2O4 pose several puzzles. LiV2O4 exhibits a paramagnetic Curie-Weiss susceptibilityKondo7 ; Urano2000 ; Johnston99 ; Hayakawa ; Kondo99 ; Onoda97 ; Lohmann ; Fujiwara98 ; Fujiwara99 ; Mahajan98 ; Trinkl00 ; Lee01 ; Johnston ; Takagi87 ; Nakajima91 ; Johnston95 ; Ueda97 ; Kessler71 ; Chamberland86 ; Brando02 ; Miyoshi02  $`\chi (T)=C/(T\theta )+\chi _0`$ in the temperature range 50–1000 K. The best fit to the experimental data is obtained under the assumption that the magnetic susceptibility $`\chi (T)`$ is the sum of a Curie-Weiss and a $`T`$-independent part $`\chi _0`$, which contains Pauli paramagnetic, core diamagnetic and orbital Van Vleck contributions to the total susceptibility.Mahajan98  If all V-3$`d`$ electrons (1.5 per V ion) would equally contribute to the formation of a local moment, one would expect a mixture of $`S=1`$ and $`S=1/2`$ vanadium ions and consequently an effective paramagnetic moment 2.34. If only one localized electron in the a1g orbital contributes to the Curie constant the effective paramagnetic moment is 1.73. However, the experimentally observed values of the Curie constants, as discussed above, in general are close to the latter value of the effective paramagnetic moment or slightly larger. Under the assumption that the local spin S is exactly 1/2 one gets a slightly enchanced g-factor from experiment. Whereas the negative Curie-Weiss temperature in the range $`\theta =20\mathrm{}60`$ K indicates antiferromagnetic interactions between local $`S=1/2`$ moments, the large $`g`$-value points towards ferromagnetic interactions between local moments and conduction electrons.Johnston ; Johnston95

A similar ambiguity is revealed by the results of 7Li NMR measurements. The spin–lattice relaxation rate $`1/T_1(T)`$ shows a broad maximum around 30–50 K and becomes almost temperature independent above 400 K. The high temperature data ($`T50`$ K) have been interpreted either as an indication of localized magnetic moments,Mahajan98  or, on the contrary, as characteristics of an itinerant electron system close to a ferromagnetic instability.Fujiwara98

The debate on the relevant magnetic interactions was continued after the spin fluctuation spectrum of LiV2O4 was determined by means of quasielastic neutron scattering.Krimmel99  These neutron data showed a transition from ferromagnetic correlations at elevated temperatures ($`T40`$ K) to antiferromagnetic spin fluctuations with a wave vector $`q0.7`$ Å-1 at low temperatures ($`T40`$ K), as shown in Fig. 9. However, a subsequent inelastic neutron scattering study on LiV2O4 merely revealed the continuous evolution of antiferromagnetic fluctuations out of a high-temperature paramagnetic state without indications of ferromagnetic interactions at elevated temperatures.Lee01

In order to clarify these inconsistencies, most recently, a polarized neutron scattering study on a new set of LiV2O4 samples has been performed.Kri02  Full 3-directional polarization analysis allows for an unambiguous separation of the nuclear, magnetic and spin incoherent cross-section, respectively. The measured magnetic cross-section has been fitted and the corresponding real-space spin correlations extracted by employing the reverse Monte Carlo method. The data show a temperature induced cross-over from purely ferromagnetic next nearest neighbor spin correlations at high temperatures ($`T40`$ K) to a coexistence of ferromagnetic (nearest neighbor) and antiferromagnetic (second nearest neighbor) correlations at low temperatures. The corresponding oscillatory behavior of the real-space spin correlations at low temperature can be described purely phenomenologically assuming a RKKY-type interaction with S(S+1)=0.2 and $`k_F=0.45`$ Å-1 for a simple parabolic band.Kri02  Let us estimate the band filling per Vanadium ion that this particular value for $`k_F`$ corresponds to. For a parabolic band we have

$$\frac{N_e}{N_{\mathrm{sites}}}=n=\frac{1}{N_{\mathrm{sites}}}\underset{k<k_F,\sigma }{}=2\left(\frac{a}{2\pi }\right)^3\frac{4\pi k_F^3}{3},$$

where $`a=8.227`$Å is the lattice constant. For $`k_F=0.45`$Å-1 we obtain $`n1.714`$ per cubic unit cell, i.e., a conduction band filling of $`0.43`$ per Vanadium ion, since there are four Vanadium ions per unit cell. Note that this value perfectly coincides with the filling of the e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ band as obtained within our LDA/DMFT calculation, thus giving further experimental confirmation of our proposed picture of a separation of the Vanadium $`d`$-states into a strongly correlated a1g orbital with one localized electron and weakly localized e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ orbitals which form a metallic band filled with $`0.5`$ electrons.

The evolution of antiferromagnetic spin correlations with $`q0.7`$ Å-1 at low temperatures is now experimentally well established. However, the temperature-induced cross-over from ferromagnetic to RKKY-like spin correlations is still unclear at present.

We performed LDA+DMFT(QMC) calculations of the high-temperature magnetic susceptibility for

a set of different inverse temperatures $`\beta `$=5, 7, 9, 10, 11, 12, 13 eV-1 and magnetic fields $`B`$=0.005, 0.01, 0.02 eV. The results are shown as triangles for a Hund’s exchange coupling $`J`$=0.8 eV and $`J`$=0 in Fig. 10 together with a fit to a Curie-Weiss law Buczuk02

$$\chi (T)=N_A\frac{\mu _\mathrm{B}^2p_{eff}^2}{3k_\mathrm{B}(T\theta )}.$$

The resulting value of the Curie-Weiss temperature is $`\theta 640`$ K for $`J=0.8`$ eV, the fitted Curie-Weiss constant C gives an effective magnetic moment $`p_{eff}^2=g^2S(S+1)=3.28`$, which corresponds to an effective paramagnetic moment $`p_{eff}=1.65`$. The deviation from $`p_{eff}=1.73`$ for a spin $`S=1/2`$ can be accounted for if one recalls that the occupancy of the a1g orbital is not exactly 1 but 0.88. Such a reduced occupancy should ideally lead to a decrease of $`p_{eff}`$ from 1.73 to 1.56. The slightly larger (calculated) value $`p_{eff}=1.65`$ is due to contributions from the eg states. For the calculation with $`J`$=0, where a1g and eg orbitals do not couple via a local exchange interaction the value of the effective paramagnetic moment is 1.3, which agrees with the expectations if one takes into account that for $`J`$=0 the occupancy of the a1g orbital is 0.75, and hence $`p_{eff}=1.73\times 0.75=1.3`$.

While our value of $`p_{eff}`$ is in good agreement with known experimental data, the large ferromagnetic Curie-Weiss temperature of about 640K is in contrast with experiment. A similar result was obtained by Anisimov et al.,Anisimov99  where a rather strong effective ferromagnetic intersite exchange parameter $`J_{dex}=530`$ K (which is the sum of direct and double exchanges) was obtained. A ferromagnetic exchange coupling between local moments in LiV2O4 can be readily understood in the double exchange picture. The presence of two types of $`d`$-electrons, localized ones forming local moments and delocalized ones producing a partially filled, relatively broad band, is a necessary ingredient for the double exchange mechanism, resulting in a strong ferromagnetic coupling between local moments. This requirement is fulfilled in the case of LiV2O4 with one electron localized in the a1g orbital and a 1/8 filled broad e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ band.

A second important condition for the double exchange mechanism is Hund’s intra-atomic exchange, i.e., the ferromagnetic exchange interaction between electrons within the t2g states. If one switches off this intra-atomic exchange interaction, the double exchange mechanism will be switched off, too. This becomes apparent from the result of our calculations for $`\chi ^1(T)`$ with Hund’s exchange $`J`$ equal to zero (see Fig. 10, diamonds). Again, we obtain a Curie-Weiss like behavior with an $`p_{eff}`$=1.3. This time, however, the Curie-Weiss temperature $`\theta _{dir}450`$ K is negative, i.e., pointing to an effective antiferromagnetic exchange. In the absence of intra-atomic exchange and a1g-e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ hybridization, the only contribution to an exchange coupling can arise from the direct hybridization between the a1g electrons. Obviously, this will result in the observed antiferromagnetic exchange coupling.

These results clearly show that, neglecting a1g-e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ hybridization, one has to expect a subtle competition in LiV2O4 between antiferromagnetic direct exchange resulting from a1g-a1g hybridization and ferromagnetic double exchange from e$`{}_{}{}^{\pi }{}_{g}{}^{}`$-e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ hybridization. Obviously, for the present set of Coulomb parameters the ferromagnetic contribution wins in our DMFT calculations. Note, that this result is a direct consequence of the value of $`J`$ used in our calculations. There are also available experimental results from high-energy spectroscopy, which lead one to expect a value of $`J=0.65\mathrm{}0.7`$ eV exp\_J  instead of $`J=0.8`$ eV used in our calculation. We found that such a smaller value of $`J`$ do not change our results significantly.

There is, however, an important part missing in our present calculation. Since we use the LDA DOS and not the full Hamiltonian in the DMFT caclulations, the $`a_{1g}`$$`e_g^\pi `$ hybridization is neglected completely. As has been pointed out by Anisimov et al.Anisimov99 , this hybridization can give rise to an antiferromagnetic Kondo coupling between $`a_{1g}`$ and $`e_g^\pi `$ orbitals. The value of this additional exchange coupling was estimated to be $`J_K`$=-630 K.Anisimov99  Thus, in LiV2O4 there are possibly three important exchange interactions present between the a1g and e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ electrons of the V3$`d`$ shell: ferromagnetic double exchange ($`1090`$ K), antiferromagnetic direct exchange ($``$-450 K) and antiferromagnetic Kondo exchange ($``$-630 K). All these interactions effectively cancel, eventually leading to a small Curie-Weiss temperature of the order of 0 K in accordance with experiment.

Finally, one puzzle remains, namely that the data from neutron scattering experiments show ferromagnetic spin fluctuations at high temperatures.Krimmel99 ; Kri02

The competing exchange terms described above may also explain the change from antiferromagnetic to ferromagnetic spin fluctuations at $`T40`$K found in neutron scattering experiments. This is about the same energy scale as the Kondo temperature. Thus, one might argue that, while below $`T_K`$ the combined antiferromagnetic direct and Kondo exchanges are stronger than the ferromagnetic double exchange, this changes above $`T_K`$ where the Kondo effect becomes ineffective, such that the ferromagnetic exchange prevails.

## IV Conclusion

We investigated the effect of Coulomb correlations on the electronic structure, orbital state and magnetic properties of LiV2O4. The analysis of the non-interacting partial densities of state obtained by standard LDA calculations shows that, while the trigonal splitting of the $`t_{2g}`$ states into a1g and e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ orbitals is not strong enough to produce separate bands, it leads to a significant difference in the effective bandwidths and average energy of the trigonal orbitals. The LDA+DMFT(QMC) calculations gave orbital occupancies and spectra which indicate a nearly complete localization of one electron out of 1.5 3$`d`$ electrons per V ion in the a1g orbital, while the e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ orbitals form a relatively broad partially filled metallic band. The calculated temperature dependence of the paramagnetic susceptibility corresponds to the experimentally observed Curie-Weiss law and gives an effective paramagnetic moment $`p_{eff}`$=1.65 in agreement with experimental data. The experimentally observed small value of the Curie-Weiss temperature, formerly a puzzle, is supposed to be the result of a competition between three different contributions to the effective exchange interaction between a1g and e$`{}_{}{}^{\pi }{}_{g}{}^{}`$ electrons in the V3d shell: ferromagnetic double exchange, antiferromagnetic direct exchange and antiferromagnetic Kondo exchange. The present calculations show a dominance of the first, but including the hybridization between $`a_{1g}`$ and $`e_g^\pi `$, an almost cancellation of all three becomes possible leading to the experimentally observed small residual antiferromagnetic Curie-Weiss temperature.

###### Acknowledgements.

We thank A. Oles, A. Loidl, D. Singh, M. Korotin, P. Horsch and V. Eyert for very useful discussions and A. Sandvik for making available his maximum entropy program. This work was supported in part by the Deutsche Forschungsgemeinschaft through Sonderforschungsbereich 484 (DV, TP, GK, AK, IN) and the Russian Foundation for Basic Research through grants RFFI-01-02-17063 (VA,IN) and RFFI-02-02-06162 (IN).