text:
# 1 Introduction and Preliminaries

## 1 Introduction and Preliminaries

Our aim is to generalize the various concepts associated with quadratic algebras as described in  when the quadratic algebras are replaced by the homogeneous algebras of degree $`N`$ with $`N2`$ ($`N=2`$ is the case of quadratic algebras). Since the generalization is natural and relatively straightforward, the treatment of ,  and  will be directly adapted to homogeneous algebras of degree $`N`$. In other words we dispense ourselves to give a review of the case of quadratic algebras (i.e. the case $`N=2`$) by referring to the above quoted nice treatments. In proceeding to this adaptation, we shall make use of the following slight elaboration of an ingredient of the elegant presentation of .

###### LEMMA 1

Let $`A`$ be an associative algebra with product denoted by $`m`$, let $`C`$ be a coassociative coalgebra with coproduct denoted by $`\mathrm{\Delta }`$ and let $`\text{Hom}_𝕂(C,A)`$ be equipped with its structure of associative algebra for the convolution product $`(\alpha ,\beta )\alpha \beta =m(\alpha \beta )\mathrm{\Delta }`$. Then one defines an algebra-homomorphism $`\alpha d_\alpha `$ of $`\text{Hom}_𝕂(C,A)`$ into the algebra $`\text{End}_A(AC)=\text{Hom}_A(AC,AC)`$ of endomorphisms of the left $`A`$-module $`AC`$ by defining $`d_\alpha `$ as the composite

$$AC\stackrel{I_A\mathrm{\Delta }}{}ACC\stackrel{I_A\alpha I_C}{}AAC\stackrel{mI_C}{}AC$$

for $`\alpha \text{Hom}_𝕂(C,A)`$.

The proof is straightforward, $`d_\alpha d_\beta =d_{\alpha \beta }`$ follows easily from the coassociativity of $`\mathrm{\Delta }`$ and the associativity of $`m`$. As pointed out in  one obtains a graphical version (“electronic version”) of the proof by using the usual graphical version of the coassociativity of $`\mathrm{\Delta }`$ combined with the usual graphical version of the associativity of $`m`$. The left $`A`$-linearity of $`d_\alpha `$ is straightforward.

In the above statement as well as in the following, all vector spaces, algebras, coalgebras are over a fixed field $`𝕂`$. Furthermore unless otherwise specified the algebras are unital associative and the coalgebras are counital coassociative. For instance in the previous case, if 1 l is the unit of $`A`$ and $`\epsilon `$ is the counit of $`C`$, then the unit of $`\text{Hom}_𝕂(C,A)`$ is the linear mapping $`\alpha \epsilon (\alpha )\text{1 l}`$ of $`C`$ into $`A`$. In Lemma 1 the left $`A`$-module structure on $`AC`$ is the obvious one given by

$$x(ac)=(xa)c$$

for any $`xA`$, $`aA`$ and $`cC`$.

Besides the fact that it is natural to generalize for other degrees what exists for quadratic algebras, this paper produces a very natural class of $`N`$-complexes which generalize the Koszul complexes of quadratic algebras , , , ,  and which are not of simplicial type. By $`N`$-complexes of simplicial type we here mean $`N`$-complexes associated with simplicial modules and $`N`$-th roots of unity in a very general sense  which cover cases considered e.g. in , , , ,  the generalized homology of which has been shown to be equivalent to the ordinary homology of the corresponding simplicial modules . This latter type of constructions and results has been recently generalized to the case of cyclic modules . In spite of the fact that they compute the ordinary homology of the simplicial modules, the usefulness of these $`N`$-complexes of simplicial type comes from the fact that they can be combined with other $`N`$-complexes , . In fact the BRS-like construction  of  shows that spectral sequences arguments (e.g. in the form of a generalization of the homological perturbation theory ) are still working for $`N`$-complexes. Other nontrivial classes of $`N`$-complexes which are not of simplicial type are the universal construction of  and the $`N`$-complexes of ,  (see also in  for a review). It is worth noticing here that elements of homological algebra for $`N`$-complexes have been developed in  and that several results for $`N`$-complexes and more generally $`N`$-differential modules like Lemma 1 of  have no nontrivial counterpart for ordinary complexes and differential modules. It is also worth noticing that besides the above mentioned examples, various problems connected with theoretical physics implicitly involve exotic $`N`$-complexes (see e.g. , ).

In the course of the paper we shall point out the possibility of generalizing the approach based on quadratic algebras of  to quantum spaces and quantum groups by replacing the quadratic algebras by $`N`$-homogeneous ones. Indeed one also has in this framework internal $`\mathrm{𝐞𝐧𝐝}`$, etc. with similar properties.

Finally we shall revisit in the present context the approach of ,  to Koszulity for $`N`$-homogeneous algebras. This is in order since as explained below, the generalization of the Koszul complexes introduced in this paper for $`N`$-homogeneous algebras is a canonical one. We shall explain why a definition based on the acyclicity of the $`N`$-complex generalizing the Koszul complex is inappropriate and we shall identify the ordinary complex introduced in  (the acyclicity of which is the definition of Koszulity of ) with a complex obtained by contraction from the above Koszul $`N`$-complex. Furthermore we shall show the uniqueness of this contracted complex among all other ones. Namely we shall show that the acyclicity of any other complex (distinct from the one of ) obtained by contraction of the Koszul $`N`$-complex leads for $`N3`$ to an uninteresting (trivial) class of algebras.

Some examples of Koszul homogeneous algebras of degree $`>2`$ are given in , including a certain cubic Artin-Schelter regular algebra . Recall that Koszul quadratic algebras arise in several topics as algebraic geometry , representation theory , quantum groups , , , , Sklyanin algebras , . A classification of the Koszul quadratic algebras with two generators over the complex numbers is performed in . Koszulity of non-quadratic algebras and each of the above items deserve further attention.

The plan of the paper is the following.
In Section 2 we define the duality and the two (tensor) products which are exchanged by the duality for homogeneous algebras of degree $`N`$ ($`N`$-homogeneous algebras). These are the direct extension to arbitrary $`N`$ of the concepts defined for quadratic algebras ($`N=2`$), , ,  and our presentation here as well as in Section 3 follows closely the one of reference  for quadratic algebras.
In Section 3 we elaborate the categorical setting and we point out the conceptual reason for the occurrence of $`N`$-complexes in the framework of $`N`$-homogeneous algebras. We also sketch in this section a possible extension of the approach of  to quantum spaces and quantum groups in which relations of degree $`N`$ replace the quadratic ones.
In Section 4 we define the $`N`$-complexes which are the generalizations for homogeneous algebras of degree $`N`$ of the Koszul complexes of quadratic algebras , . The definition of the cochain $`N`$-complex $`L(f)`$ associated with a morphism $`f`$ of $`N`$-homogeneous algebras follows immediately from the structure of the unit object $`_N\{d\}`$ of one of the (tensor) products of $`N`$-homogeneous algebras. We give three equivalent definitions of the chain $`N`$-complexe $`K(f)`$: A first one by dualization of the definition of $`L(f)`$, a second one which is an adaptation of  by using Lemma 1, and a third one which is a component-wise approach. It is pointed out in this section that one cannot generalize naively the notion of Koszulity for $`N`$-homogeneous algebras with $`N3`$ by the acyclicity of the appropriate Koszul $`N`$-complexes.
In Section 5, we recall the definition of Koszul homogeneous algebras of  as well as some results of ,  which justify this definition. It is then shown that this definition of Koszulity for homogeneous $`N`$-algebras is optimal within the framework of the appropriate Koszul $`N`$-complex.

Let us give some indications on our notations. Throughout the paper the symbol $``$ denotes the tensor product over the basic field $`𝕂`$. Concerning the generalized homology of $`N`$-complexes we shall use the notation of  which is better adapted than other ones to the case of chain $`N`$-complexes, that is if $`E=_nE_n`$ is a chain $`N`$-complex with $`N`$-differential $`d`$, its generalized homology is denoted by $`{}_{p}{}^{}H(E)=_n{}_{p}{}^{}H_{n}^{}(E)`$ with

$${}_{p}{}^{}H_{n}^{}(E)=\text{Ker}(d^p:E_nE_{np})/\text{Im}(d^{Np}:E_{n+Np}E_n)$$

for $`p\{1,\mathrm{},N1\}`$, ($`n`$).

## 2 Homogeneous algebras of degree N

Let $`N`$ be an integer with $`N2`$. A homogeneous algebra of degree $`N`$ or $`N`$-homogeneous algebra is an algebra of the form

$$𝒜=A(E,R)=T(E)/(R)$$
(1)
where $`E`$ is a finite-dimensional vector space (over $`𝕂`$), $`T(E)`$ is the tensor algebra of $`E`$ and $`(R)`$ is the two-sided ideal of $`T(E)`$ generated by a linear subspace $`R`$ of $`E^^N`$. The homogeneity of $`(R)`$ implies that $`𝒜`$ is a graded algebra $`𝒜=_n𝒜_n`$ with $`𝒜_n=E^^n`$ for $`n<N`$ and $`𝒜_n=E^^n/_{r+s=nN}E^^rRE^^s`$ for $`nN`$ where we have set $`E^^0=𝕂`$ as usual. Thus $`𝒜`$ is a graded algebra which is connected ($`𝒜_0=𝕂)`$, generated in degree 1 $`(𝒜_1=E)`$ with the ideal of relations among the elements of $`𝒜_1=E`$ generated by $`RE^^N=(𝒜_1)^^N`$.

A morphism of $`N`$-homogeneous algebras $`f:A(E,R)A(E^{},R^{})`$ is a linear mapping $`f:EE^{}`$ such that $`f^^N(R)R^{}`$. Such a morphism is a homomorphism of unital graded algebras. Thus one has a category $`𝐇_N\mathrm{𝐀𝐥𝐠}`$ of $`N`$-homogeneous algebras and the forgetful functor $`𝐇_N\mathrm{𝐀𝐥𝐠}\mathrm{𝐕𝐞𝐜𝐭}`$, $`𝒜E`$, from $`𝐇_N\mathrm{𝐀𝐥𝐠}`$ to the category $`\mathrm{𝐕𝐞𝐜𝐭}`$ of finite-dimensional vector spaces (over $`𝕂`$).

Let $`𝒜=A(E,R)`$ be a $`N`$-homogeneous algebra. One defines its dual $`𝒜^!`$ to be the $`N`$-homogeneous algebra $`𝒜^!=A(E^{},R^{})`$ where $`E^{}`$ is the dual vector space of $`E`$ and where $`R^{}E^^N=(E^^N)^{}`$ is the annihilator of $`R`$ i.e. the subspace $`\{\omega (E^^N)^{}|\omega (x)=0,xR\}`$ of $`(E^^N)^{}`$ identified with $`E^^N`$. One has canonically

$$(𝒜^!)^!=𝒜$$
(2)
and if $`f:𝒜𝒜^{}=A(E^{},R^{})`$, is a morphism of $`𝐇_N\mathrm{𝐀𝐥𝐠}`$, the transposed of $`f:EE^{}`$ is a linear mapping of $`E^{}`$ into $`E^{}`$ which induces the morphism $`f^!:(𝒜^{})^!𝒜^!`$ of $`𝐇_N\mathrm{𝐀𝐥𝐠}`$ so $`(𝒜𝒜^!`$, $`ff^!`$) is a contravariant (involutive) functor.

Let $`𝒜=A(E,R)`$ and $`𝒜^{}=A(E^{},R^{})`$ be $`N`$-homogeneous algebras; one defines $`𝒜𝒜^{}`$ and $`𝒜𝒜^{}`$ by setting

$$𝒜𝒜^{}=A(EE^{},\pi _N(RE^^N+E^^NR^{}))$$

$$𝒜𝒜^{}=A(EE^{},\pi _N(RR^{}))$$

where $`\pi _N`$ is the permutation

$$(1,2,\mathrm{},2N)(1,N+1,2,N+2,\mathrm{},k,N+k,\mathrm{},N,2N)$$
(3)
belonging to the symmetric group $`S_{2N}`$ acting as usually on the factors of the tensor products. One has canonically

$$(𝒜𝒜^{})^!=𝒜^!𝒜^!,(𝒜𝒜^{})^!=𝒜^!𝒜^!$$
(4)
which follows from the identity $`\{RE^^N+E^^NR^{}\}^{}=R^{}R^{}`$. On the other hand the inclusion $`RR^{}RE^^N+E^^NR^{}`$ induces an surjective algebra-homomorphism $`p:𝒜𝒜^{}𝒜𝒜^{}`$ which is of course a morphism of $`𝐇_N\mathrm{𝐀𝐥𝐠}`$.

It is worth noticing here that in contrast with what happens for quadratic algebras if $`𝒜`$ and $`𝒜^{}`$ are homogeneous algebras of degree $`N`$ with $`N3`$ then the tensor product algebra $`𝒜𝒜^{}`$ is no more a $`N`$-homogeneous algebra. Nevertheless there still exists an injective homomorphism of unital algebra $`i:𝒜𝒜^{}𝒜𝒜^{}`$ doubling the degree which we now describe. Let $`\stackrel{~}{ı}:T(EE^{})T(E)T(E^{})`$ be the injective linear mapping which restricts as

$$\stackrel{~}{ı}=\pi _n^1:(EE^{})^^nE^^nE^^n$$

on $`T^n(EE^{})=(EE^{})^^n`$ for any $`n`$. It is straightforward that $`\stackrel{~}{ı}`$ is an algebra-homomorphism which is an isomorphism onto the subalgebra $`_nE^^nE^^n`$ of $`T(E)T(E^{})`$. The following proposition is not hard to verify.

###### PROPOSITION 1

Let $`𝒜=A(E,R)`$ and $`𝒜^{}=A(E^{},R^{})`$ be two $`N`$-homogeneous algebras. Then $`\stackrel{~}{ı}`$ passes to the quotient and induces an injective homomorphism $`i`$ of unital algebras of $`𝒜𝒜^{}`$ into $`𝒜𝒜^{}`$. The image of $`i`$ is the subalgebra $`_n𝒜_n𝒜_n^{}`$ of $`𝒜𝒜^{}`$.

The proof is almost the same as for quadratic algebras .

Remark. As pointed out in , any finitely related and finitely generated graded algebra (so in particular any $`N`$-homogeneous algebra) gives rise to a quadratic algebra. Indeed if $`𝒜=_{n0}𝒜_n`$ is a graded algebra, define $`𝒜^{(d)}`$ by setting $`𝒜^{(d)}=_{n0}𝒜_{nd}`$. Then it was shown in  that if $`𝒜`$ is generated by the finite-dimensional subspace $`𝒜_1`$ of its elements of degree 1 with the ideal of relations generated by its components of degree $`r`$, then the same is true for $`𝒜^{(d)}`$ with $`r`$ replaced by $`2+(r2)/d`$.

## 3 Categorical properties

Our aim in this section is to investigate the properties of the category $`𝐇_N\mathrm{𝐀𝐥𝐠}`$. We follow again closely  replacing the quadratic algebras considered there by the $`N`$-homogeneous algebras.

Let $`𝒜=A(E,R)`$, $`𝒜^{}=A(E^{},R^{})`$ and $`𝒜^{\prime \prime }=A(E^{\prime \prime },R^{\prime \prime })`$ be three homogeneous algebras of degree $`N`$. Then the isomorphisms $`EE^{}E^{}E`$ and $`(EE^{})E^{\prime \prime }E(E^{}E^{\prime \prime })`$ of $`\mathrm{𝐕𝐞𝐜𝐭}`$ induce corresponding isomorphisms $`𝒜𝒜^{}𝒜^{}𝒜`$ and $`(𝒜𝒜^{})𝒜^{\prime \prime }𝒜(𝒜^{}𝒜^{\prime \prime })`$ of $`N`$ \- homogeneous algebras (i.e. of $`𝐇_N\mathrm{𝐀𝐥𝐠}`$). Thus $`𝐇_N\mathrm{𝐀𝐥𝐠}`$ endowed with $``$ is a tensor category  and furthermore to the 1-dimensional vector space $`𝕂t\mathrm{𝐕𝐞𝐜𝐭}`$ which is a unit object of $`(\mathrm{𝐕𝐞𝐜𝐭},)`$ corresponds the polynomial algebra $`𝕂[t]=A(𝕂t,0)T(𝕂)`$ as unit object of ($`𝐇_N\mathrm{𝐀𝐥𝐠},)`$. In fact the isomorphisms $`𝕂[t]𝒜𝒜𝒜𝕂[t]`$ are obvious in $`𝐇_N\mathrm{𝐀𝐥𝐠}`$. Thus one has Part $`(i)`$ of the following theorem.

###### THEOREM 1

The category $`𝐇_N\mathrm{𝐀𝐥𝐠}`$ of $`N`$-homogeneous algebras has the following properties $`(i)`$ and $`(ii)`$
$`(i)`$ $`𝐇_N\mathrm{𝐀𝐥𝐠}`$ endowed with $``$ is a tensor category with unit object $`𝕂[t]`$.
$`(ii)`$ $`𝐇_N\mathrm{𝐀𝐥𝐠}`$ endowed with $``$ is a tensor category with unit object $`_N\{d\}=𝕂[t]^!`$.

Part $`(ii)`$ follows from $`(i)`$ by the duality $`𝒜𝒜^!`$. In fact $`(i)`$ and $`(ii)`$ are equivalent in view of (2) and (4).

The $`N`$-homogeneous algebra $`_N\{d\}=𝕂[t]^!T(𝕂)/𝕂^^N`$ is the (unital) graded algebra generated in degree one by $`d`$ with relation $`d^N=0`$. Part $`(ii)`$ of Theorem 1 is the very reason for the appearance of $`N`$-complexes in the present context, remembering the obvious fact that graded $`_N\{d\}`$-module and $`N`$-complexe are the same thing.

###### THEOREM 2

The functorial isomorphism in $`\mathrm{𝐕𝐞𝐜𝐭}`$

$$\text{Hom}_𝕂(EE^{},E^{\prime \prime })=\text{Hom}_𝕂(E,E^{}E^{\prime \prime })$$

induces a corresponding functorial isomorphism

$$\text{Hom}(𝒜,𝒞)=\text{Hom}(𝒜,^!𝒞)$$

in $`𝐇_N\mathrm{𝐀𝐥𝐠}`$, $`(`$setting $`𝒜=A(E,R)`$, $`=A(E^{},R^{})`$ and $`𝒞=A(E^{\prime \prime },R^{\prime \prime }))`$.

Again the proof is the same as for quadratic algebras . It follows that the tensor category $`(𝐇_N\mathrm{𝐀𝐥𝐠},)`$ has an internal $`\mathrm{𝐇𝐨𝐦}`$  given by

$$\mathrm{𝐇𝐨𝐦}(,𝒞)=^!𝒞$$
(5)
for two $`N`$-homogeneous algebras $``$ and $`𝒞`$. Setting $`𝒜=A(E,R)`$, $`=A(E^{},R^{})`$ and $`𝒞=A(E^{\prime \prime },R^{\prime \prime })`$ one verifies that the canonical linear mappings $`(E^{}E^{})EE^{}`$ and $`(E^{}E^{\prime \prime })(E^{}E^{})E^{}E^{\prime \prime }`$ induce products

$$\mu :\mathrm{𝐇𝐨𝐦}(𝒜,)𝒜$$
(6)
$$m:\mathrm{𝐇𝐨𝐦}(,𝒞)\mathrm{𝐇𝐨𝐦}(𝒜,)\mathrm{𝐇𝐨𝐦}(𝒜,𝒞)$$
(7)
these internal products as well as their associativity properties follow more generally from the formalism of tensor categories .

Following , define $`\mathrm{𝐡𝐨𝐦}(𝒜,)=\mathrm{𝐇𝐨𝐦}(𝒜^!,^!)^!=𝒜^!`$. Then one obtains by duality from (6) and (7) morphisms

$$\delta _{}:\mathrm{𝐡𝐨𝐦}(𝒜,)𝒜$$
(8)
$$\mathrm{\Delta }_{}:\mathrm{𝐡𝐨𝐦}(𝒜,𝒞)\mathrm{𝐡𝐨𝐦}(,𝒞)\mathrm{𝐡𝐨𝐦}(𝒜,)$$
(9)
satisfying the corresponding coassociativity properties from which one obtains by composition with the corresponding homomorphisms $`i`$ the algebra homomorphisms

$$\delta :\mathrm{𝐡𝐨𝐦}(𝒜,)𝒜$$
(10)
$$\mathrm{\Delta }:\mathrm{𝐡𝐨𝐦}(𝒜,𝒞)\mathrm{𝐡𝐨𝐦}(,𝒞)\mathrm{𝐡𝐨𝐦}(𝒜,)$$
(11)
###### THEOREM 3

Let $`𝒜=A(E,R)`$ be a $`N`$-homogeneous algebra. Then the ($`N`$-homogeneous) algebra $`\mathrm{𝐞𝐧𝐝}(𝒜)=𝒜^!𝒜=\mathrm{𝐡𝐨𝐦}(𝒜,𝒜)`$ endowed with the coproduct $`\mathrm{\Delta }`$ becomes a bialgebra with counit $`\epsilon :𝒜^!𝒜𝕂`$ induced by the duality $`\epsilon =,:E^{}E𝕂`$ and $`\delta `$ defines on $`𝒜`$ a structure of left $`\mathrm{𝐞𝐧𝐝}(𝒜)`$-comodule.

## 4 The $`N`$-complexes $`L(f)`$ and $`K(f)`$

Let us apply Theorem 2 with $`𝒜=_N\{d\}`$ and use Theorem 1 $`(ii)`$. One has

$$\text{Hom}(,𝒞)=\text{Hom}(_N\{d\},^!𝒞)$$
(12)
and we denote by $`\xi _f^!𝒞`$ the image of $`d`$ corresponding to the morphism $`f\text{Hom}(,𝒞)`$. One has $`(\xi _f)^N=0`$ and by using the injective algebra-homomorphism $`i:^!𝒞^!𝒞`$ of Proposition 1 we let $`d`$ be the left multiplication by $`i(\xi _f)`$ in $`^!𝒞`$. One has $`d^N=0`$ so, equipped with the appropriate graduation, $`(^!𝒞,d)`$ is a $`N`$-complex which will be denoted by $`L(f)`$. In the case where $`𝒜==𝒞`$ and where $`f`$ is the identity mapping $`I_𝒜`$ of $`𝒜`$ onto itself, this $`N`$-complex will be denoted by $`L(𝒜)`$. These $`N`$-complexes are the generalizations of the Koszul complexes denoted by the same symbols for quadratic algebras and morphisms . Note that $`(^!𝒞,d)`$ is a cochain $`N`$-complex of right $`𝒞`$-modules, i.e. $`d:_n^!𝒞_{n+1}^!𝒞`$ is $`𝒞`$-linear.

Similarly the Koszul complexes $`K(f)`$ associated with morphisms $`f`$ of quadratic algebras generalize as $`N`$-complexes for morphisms of $`N`$-homogeneous algebras. Let $`=A(E,R)`$ and $`𝒞=A(E^{},R^{})`$ be two $`N`$-homogeneous algebras and let $`f:𝒞`$ be a morphism of $`N`$-homogeneous algebras ($`f\text{Hom}(,𝒞)`$). One can define the $`N`$-complex $`K(f)=(𝒞^!,d)`$ by using partial dualization of the $`N`$-complex $`L(f)`$ generalizing thereby the construction of  or one can define $`K(f)`$ by generalizing the construction of , .
The first way consists in applying the functor $`\mathrm{Hom}_𝒞(,𝒞)`$ to each right $`𝒞`$-module of the $`N`$-complex $`(^!𝒞,d)`$. We get a chain $`N`$-complex of left $`𝒞`$-modules. Since $`_n^!`$ is a finite-dimensional vector space, $`\mathrm{Hom}_𝒞(_n^!𝒞,𝒞)`$ is canonically identified to the left module $`𝒞(_n^!)^{}`$. Then we get the $`N`$-complex $`K(f)`$ whose differential $`d`$ is easily described in terms of $`f`$. In the case $`𝒜==𝒞`$ and $`f=I_𝒜`$, this complex will be denoted by $`K(𝒜)`$.
We shall follow hereafter the second more explicit way. Let us associate with $`f\text{Hom}(,𝒞)`$ the homogeneous linear mapping of degree zero $`\alpha :(^!)^{}𝒞`$ defined by setting $`\alpha =f:EE^{}`$ in degree 1 and $`\alpha =0`$ in degrees different from 1. The dual $`(^!)^{}`$ of $`^!`$ defined degree by degree is a graded coassociative counital coalgebra and one has $`\alpha ^N=\underset{N}{\underset{}{\alpha \mathrm{}\alpha }}=0`$. Indeed it follows from the definition that $`\alpha ^N`$ is trivial in degrees $`nN`$. On the other hand in degree $`N`$, $`\alpha ^N`$ is the composition

$$R\stackrel{f^^N}{}E^^NE^^N/R^{}$$

which vanishes since $`f^^N(R)R^{}`$. Applying Lemma 1 it is easily checked that the $`N`$-differential

$$d_\alpha :𝒞^!𝒞^!$$

coincides with $`d`$ of the first way.

Let us give an even more explicit description of $`K(f)`$ and pay some attention to the degrees. Recall that by $`(^!)^{}`$ we just mean here the direct sum $`_n(_n^!)^{}`$ of the dual spaces $`(_n^!)^{}`$ of the finite-dimensional vector spaces $`_n^!`$. On the other hand, with $`=A(E,R)`$ as above, one has

$$_n^!=E^^n\mathrm{if}n<N$$

and

$$_n^!=E^^n/\underset{r+s=nN}{}E^^rR^{}E^^s\mathrm{if}nN.$$

So one has for the dual spaces

$$(_n^!)^{}E^^n\mathrm{if}n<N$$
(13)
and

$$(_n^!)^{}\underset{r+s=nN}{}E^^rRE^^s\mathrm{if}nN.$$
(14)
In view of (13) and (14), one has canonical injections

$$(_n^!)^{}(_k^!)^{}(_{\mathrm{}}^!)^{}$$

for $`k+\mathrm{}=n`$ and one sees that the coproduct $`\mathrm{\Delta }`$ of $`(^!)^{}`$ is given by

$$\mathrm{\Delta }(x)=\underset{k+\mathrm{}=n}{}x_k\mathrm{}$$

for $`x(_n^!)^{}`$ where the $`x_k\mathrm{}`$ are the images of $`x`$ into $`(_k^!)^{}(_{\mathrm{}}^!)^{}`$ under the above canonical injections.
If $`f:𝒞=A(E^{},R^{})`$ is a morphism of $`𝐇_N\mathrm{𝐀𝐥𝐠}`$, one verifies that the $`N`$-differential $`d`$ of $`K(f)`$ defined above is induced by the linear mappings

$$c(e_1e_2\mathrm{}e_n)cf(e_1)(e_2\mathrm{}e_n)$$
(15)
of $`𝒞E^^n`$ into $`𝒞E^{^{n1}}`$. One has $`d\left(𝒞_s(_r^!)^{}\right)𝒞_{s+1}(_{r1}^!)^{}`$ so the $`N`$-complex $`K(f)`$ splits into subcomplexes

$$K(f)^n=_m𝒞_{nm}(_m^!)^{},n$$

which are homogeneous for the total degree. Using (13), (14), (15) one can describe $`K(f)^0`$ as

$$\mathrm{}0𝕂0\mathrm{}$$
(16)
and $`K(f)^n`$ as

$$\mathrm{}0E^^n\stackrel{fI_E^{^{n1}}}{}E^{}E^{^{n1}}\mathrm{}\stackrel{I_E^{}^{^{n1}}f}{}E^^n0\mathrm{}$$
(17)
for $`1nN1`$ while $`K(f)^N`$ reads

$$\mathrm{}0R\stackrel{fI_E^{^{N1}}}{}E^{}E^{^{N1}}\mathrm{}E^{^{N1}}E\stackrel{can}{}𝒞_N0\mathrm{}$$
(18)
where $`can`$ is the composition of $`I_E^{}^{^{N1}}f`$ with canonical projection of $`E^^N`$ onto $`E^^N/R^{}=𝒞_N`$.

Let us seek for conditions of maximal acyclicity for the $`N`$-complex $`K(f)`$. Firstly, it is clear that $`K(f)^0`$ is not acyclic, one has $`{}_{p}{}^{}H_{0}^{}(K(f)^0)=𝕂`$ for $`p\{1,\mathrm{},N1\}`$. Secondly if $`N3`$, it is straightforward that if $`n\{1,\mathrm{},N2\}`$ then $`K(f)^n`$ is acyclic if and only if $`E=E^{}=0`$. Next comes the following lemma.

###### LEMMA 2

The $`N`$-complexes $`K(f)^{N1}`$ and $`K(f)^N`$ are acyclic if and only if $`f`$ is an isomorphism of $`N`$-homogeneous algebras.

Proof. First $`K(f)^{N1}`$ is acyclic if and only if $`f`$ induces an isomorphism $`f:E\stackrel{}{}E^{}`$ of vector spaces as easily verified and then, the acyclicity of $`K(f)^N`$ is equivalent to $`f^^N(R)=R^{}`$ which means that $`f`$ is an isomorphism of $`N`$-homogeneous algebras.$`\mathrm{}`$

It is worth noticing here that for $`N3`$ the nonacyclicity of the $`K(f)^n`$ for $`n\{1,\mathrm{},N2\}`$ whenever $`E`$ or $`E^{}`$ is nontrivial is easy to understand and to possibly cure. Let us assume that $`K(f)^{N1}`$ and $`K(f)^N`$ are acyclic. Then by identifying through the isomorphism $`f`$ the two $`N`$-homogeneous algebras, one can assume that $`=𝒞=𝒜=A(E,R)`$ and that $`f`$ is the identity mapping $`I_𝒜`$ of $`𝒜`$ onto itself, that is with the previous notation that one is dealing with $`K(f)=K(𝒜)`$. Trying to make $`K(𝒜)`$ as acyclic as possible one is now faced to the following result for $`N3`$.

###### PROPOSITION 2

Assume that $`N3`$, then one has

$$\mathrm{Ker}(d^{N1}:𝒜_2(𝒜_{N1}^!)^{}𝒜_{N+1})=\mathrm{Im}(d:𝒜_1(𝒜_N^!)^{}𝒜_2(𝒜_{N1}^!)^{})$$

if and only if either $`R=E^^N`$ or $`R=0`$.

Proof. One has

$$𝒜_2(𝒜_{N1}^!)^{}=E^^2E^{^{N1}}E^{^{N+1}},𝒜_{N+1}E^{^{N+1}}/ER+RE$$

and $`d^{N1}`$ identifies here with the canonical projection

$$E^{^{N+1}}E^{^{N+1}}/ER+RE$$

so its kernel is $`ER+RE`$. On the other hand one has $`𝒜_1(𝒜_N^!)^{}=ER`$ and $`d:ERE^{^{N+1}}`$ is the inclusion. So $`\text{Im}(d)=\text{Ker}(d^{N1})`$ is here equivalent to $`RE=ER+RE`$ and thus to $`RE=ER`$ since all vector spaces are finite-dimensional. It turns out that this holds if and only if either $`R=E^^N`$ or $`R=0`$ (see the appendix). $`\mathrm{}`$

###### COROLLARY 1

Assume that $`N3`$ and let $`𝒜=A(E,R)`$ be a $`N`$-homogeneous algebra. Then the $`K(𝒜)^n`$ are acyclic for $`nN1`$ if and only if either $`R=0`$ or $`R=E^^N`$.

Proof. In view of Proposition 2, $`R=0`$ or $`R=E^^N`$ is necessary for the acyclicity of $`K(𝒜)^{N+1}`$; on the other hand if $`R=0`$ or $`R=E^^N`$ then the acyclicity of the $`K(𝒜)^n`$ for $`nN1`$ is obvious. $`\mathrm{}`$

Notice that $`R=0`$ means that $`𝒜`$ is the tensor algebra $`T(E)`$ whereas $`R=E^^N`$ means that $`𝒜=T(E^{})^!`$. Thus the acyclicity of the $`K(𝒜)^n`$ for $`nN1`$ is stable by the duality $`𝒜𝒜^!`$ as for quadratic algebras ($`N=2`$). However for $`N3`$ this condition does not lead to an interesting class of algebras contrary to what happens for $`N=2`$ where it characterizes the Koszul algebras . This is the very reason why another generalization of Koszulity has been introduced and studied in  for $`N`$-homogeneous algebras.

## 5 Koszul homogeneous algebras

Let us examine more closely the $`N`$-complex $`K(𝒜)`$:

$$\mathrm{}𝒜(𝒜_i^!)^{}\stackrel{d}{}𝒜(𝒜_{i1}^!)^{}\mathrm{}𝒜(𝒜_1^!)^{}\stackrel{d}{}𝒜0.$$

The $`𝒜`$-linear map $`d:𝒜(𝒜_i^!)^{}𝒜(𝒜_{i1}^!)^{}`$ is induced by the canonical injection (see in last section)

$$(𝒜_i^!)^{}(𝒜_1^!)^{}(𝒜_{i1}^!)^{}=𝒜_1(𝒜_{i1}^!)^{}𝒜(𝒜_{i1}^!)^{}.$$

The degree $`i`$ of $`K(𝒜)`$ as $`N`$-complex has not to be confused with the total degree $`n`$. Recall that, when $`N=2`$, the quadratic algebra $`𝒜`$ is said to be Koszul if $`K(𝒜)`$ is acyclic at any degree $`i>0`$ (clearly it is equivalent to saying that each complex $`K(𝒜)^n`$ is acyclic for any total degree $`n>0`$).

For any $`N`$, it is possible to contract the $`N`$-complex $`K(𝒜)`$ into (2-)complexes by putting together alternately $`p`$ or $`Np`$ arrows $`d`$ in $`K(𝒜)`$. The complexes so obtained are the following ones

$$\mathrm{}\stackrel{d^{Np}}{}𝒜(𝒜_{N+r}^!)^{}\stackrel{d^p}{}𝒜(𝒜_{Np+r}^!)^{}\stackrel{d^{Np}}{}𝒜(𝒜_r^!)^{}\stackrel{d^p}{}0,$$

which are denoted by $`C_{p,r}`$. All the possibilities are covered by the conditions $`0rN2`$ and $`r+1pN1`$. Note that the complex $`C_{p,r}`$ at degree $`i`$ is $`𝒜(𝒜_k^!)^{}`$, where $`k=jN+r`$ or $`k=(j+1)Np+r`$, according to $`i=2j`$ or $`i=2j+1`$ ($`j`$).

In , the complex $`C_{N1,0}`$ is called the *Koszul complex* of $`𝒜`$, and the homogeneous algebra $`𝒜`$ is said to be *Koszul* if this complex is acyclic at any degree $`i>0`$. A motivation for this definition is that Koszul property is equivalent to a purity property of the minimal projective resolution of the trivial module. One has the following result ,  :

###### PROPOSITION 3

Let $`𝒜`$ be a homogeneous algebra of degree $`N`$. For $`i=2j`$ or $`i=2j+1`$, $`j`$, the graded vector space $`\mathrm{Tor}_i^𝒜(𝕂,𝕂)`$ lives in degrees $`jN`$ or $`jN+1`$ respectively. Moreover, $`𝒜`$ is Koszul if and only if each $`\mathrm{Tor}_i^𝒜(𝕂,𝕂)`$ is concentrated in degree $`jN`$ or $`jN+1`$ respectively (purity property).

When $`N=2`$, it is exactly Priddy’s definition . Another motivation is that a certain cubic Artin-Schelter regular algebra has the purity property, and this cubic algebra is a good candidate for making non-commutative algebraic geometry , . Some other non-trivial examples are contained in .

The following result shows how the Koszul complex $`C_{N1,0}`$ plays a particular role. Actually all the other contracted complexes of $`K(𝒜)`$ are irrelevant as far as acyclicity is concerned.

###### PROPOSITION 4

Let $`𝒜=A(E,R)`$ be a homogeneous algebra of degree $`N3`$. Assume that $`(p,r)`$ is distinct from $`(N1,0)`$ and that $`C_{p,r}`$ is exact at degree $`i=1`$. Then $`R=0`$ or $`R=E^^N`$.

Proof. Assume $`r=0`$, hence $`1pN2`$. Regarding $`C_{p,0}`$ at degree 1 and total degree $`N+1`$, one gets the exact sequence

$$ER\stackrel{d^p}{}E^{^{N+1}}\stackrel{d^{Np}}{}E^{^{N+1}}/ER+RE,$$

where the maps are the canonical ones. Thus $`ER=ER+RE`$, leading to $`RE=ER`$. This holds only if $`R=0`$ or $`R=E^^N`$ (Appendix).

Assume now $`1rN2`$ (hence $`r+1pN1`$). Regarding $`C_{p,r}`$ at degree 1 and total degree $`N+r`$, one gets the exact sequence

$$(𝒜_{N+r}^!)^{}\stackrel{d^p}{}E^{^{N+r}}\stackrel{d^{Np}}{}E^{^{N+r}}/RE^^r,$$

where the maps are the canonical ones. Thus $`(𝒜_{N+r}^!)^{}=RE^^r`$, and $`RE^^r`$ is contained in $`E^^rR`$. So $`RE^^r=E^^rR`$, which implies again $`R=0`$ or $`R=E^^N`$ (Appendix).$`\mathrm{}`$

It is easy to check that, if $`R=0`$ or $`R=E^^N`$, any $`C_{p,r}`$ is exact at any degree $`i>0`$. On the other hand, for any $`R`$, one has

$$H_0(C_{p,r})=_{0jNp1}E^^jE^^r,$$

which can be considered as a Koszul left $`𝒜`$-module if $`𝒜`$ is Koszul.

## 6 Appendix : a lemma on tensor products

###### LEMMA 3

Let $`E`$ be a finite-dimensional vector space. Let $`R`$ be a subspace of $`E^^N`$, $`N1`$. If $`RE^^r=E^^rR`$ holds for an integer $`r1`$, then $`R=0`$ or $`R=E^^N`$.

Proof. Fix a basis $`X=(x_1,\mathrm{},x_n)`$ of $`E`$, ordered by $`x_1<\mathrm{}<x_n`$. The set $`X^N`$ of the words of length $`N`$ in the letters $`x_1,\mathrm{},x_n`$ is a basis of $`E^^N`$ which is lexicographically ordered. Denote by $`S`$ the $`X^N`$-reduction operator of $`E^^N`$ associated to $`R`$ , . This means the following properties:
(i) $`S`$ is an endomorphism of the vector space $`E^^N`$ such that $`S^2=S`$,
(ii) for any $`aX^N`$, either $`S(a)=a`$ or $`S(a)<a`$ (the latter inequality means $`S(a)=0`$, or otherwise any word occuring in the linear decomposition of $`S(a)`$ on $`X^N`$ is $`<a`$ for the lexicographic ordering),
(iii) $`\mathrm{Ker}(S)=R`$.
Then $`SI_{E^^r}`$ and $`I_{E^^r}S`$ are the $`X^{N+r}`$-reduction operators of $`E^{^{N+r}}`$, respectively associated to $`RE^^r`$ and $`E^^rR`$. By assumption these endomorphisms are equal. In particular, one has

$$\mathrm{Im}(S)E^^r=E^^r\mathrm{Im}(S).$$

But the subspace $`\mathrm{Im}(S)`$ is monomial, i.e. generated by words. So it suffices to prove the lemma when $`R`$ is monomial.

Assume that $`R`$ contains the word $`x_{i_1}\mathrm{}x_{i_N}`$. For any letters $`x_{j_1},\mathrm{},x_{j_r}`$, the word $`x_{i_1}\mathrm{}x_{i_N}x_{j_1}\mathrm{}x_{j_r}`$ belongs to $`E^^rR`$. Thus $`x_{i_{r+1}}\mathrm{}x_{i_N}x_{j_1}\mathrm{}x_{j_r}`$ belongs to $`R`$. Continuing the process, we see that any word belongs to $`R`$$`\mathrm{}`$


format: text

text:
# Decoherence of collective atomic spin states due to inhomogeneous coupling

## Abstract

We investigate the decoherence of a superposition of symmetric collective internal states of an atomic ensemble due to inhomogeneous coupling to external control fields. For asymptotically large system, we find the characteristic decoherence rate scales as $`\sqrt{N}`$ with $`N`$ being the total number of atoms. Our results shed new light on attempts for quantum information processing and storage with atomic ensembles.

preprint: APS/123-QED

Coherent quantum information encoding and processing has recently emerged as a major goal for the physics community. Despite the seemingly insurmountable difficulties, a rich variety of implementations are being pursued in laboratories across the globe. Among the early success is the apparent ability in simulating quantum operations with liquid based NMR nmr1 ; nmr2 . Recent theoretical efforts indicate, however, that in the pseudo-pure state approach using NMR, quantum entanglement, a key element for powerful quantum information processing, was in fact no present caves ; maciek . Room temperature NMR technique, is therefore limited and can not be explored fully to benefit from an exponentially large Hilbert space of only a polynominally scaled resources and controls nmr . Nevertheless, early NMR based experiments have provided useful insight into the operations of genuine quantum computers rf .

Over the last few years, using symmetric collective internal states of an atomic ensemble, has attracted much attention lukin0 ; lukin1 ; Flei0 ; Flei1 ; zol0 . The pros and cons of such an approach assisted with cavity photon-atom interaction was recently discussed by Fleischhauer et al. Flei0 ; Flei1 . In normal cavity QED based quantum computing implementations, atomic qubits are entangled and logic operations performed through their interaction with the common cavity photon quantum field. To maintain quantum coherence, it is important to reach the so-called strong coupling regime, when the single-photon coherent coupling $`g_0\gamma ,\kappa `$, the atomic and cavity dissipation (decoherence) rates respectively strong . The symmetric collective internal states can reach the strong coupling regime without requiring a high finesse cavity as $`g_0\sqrt{N}`$, with $`N`$ the total number of atoms sf1 ; n3 ; n4 . When implemented with protocols insensitive to individual atomic dissipation/decoherence rate as in the Dark state based adiabatic transfer protocols lukin0 ; lukin1 ; tom , one can apparently gain as upper hand over systems based on single atoms inside a cavity Flei0 ; Flei1 . This is in fact, not quite surprising, earlier cavity QED experiments have relied on the enhanced dipole interaction of a collection of many atoms sf1 ; n3 ; n4 . In free space, the phenomena of superfluorescence or super-radiance sf1 ; sf  constitutes another example of collective state dynamics. Recent experimental success clearly demonstrates the power of such an atomic ensemble based system for entangling macroscopic objects alex ; polzik . Several new ideas have raised further expectation of exciting developments to come zol1 ; atac . Nevertheless, all ensemble based systems suffer from the reduced size of computational Hilbert space. In this case of symmetric collective internal states, the space used for quantum information, is much less than the $`𝒱^T=2^N`$ as for $`N`$ two level atoms julio . In view of the recent experimental success in storage and recovery of light coherence in atomic gases hau ; ron , a related question to address is the sensitivity to errors when collective spin states are as quantum memories.

In this paper, we investigate the decoherence for a superposition of symmetric internal states of an atomic gas due to its inhomogeneous coupling with external control fields. Our study is motivated by the simple observation that the symmetric states of an atomic ensemble spans the computation space only if atoms can be manipulated cooperatively, namely, the coupling of both the external manipulating field and the environment surrounding the atomic ensemble should be homogeneous such that the collective motion of the atomic ensemble can be described by the collective quasi-spin operators. In essence the effect of different spatial positions for atoms $`1,2,\mathrm{}`$, and $`N`$, is ignored or absorbed into each single spin operators. In reality, an optically thick atomic ensemble suffers from inhomogeneous coupling to both classical and quantum light fields, i.e. the coupling strength is position dependent. Such a situation arises naturally for trapped ions due to its center of mass motion. In this case, it is well known that the loss of quantum coherence for a superposition of internal state occurs. In this study, we refer such decoherence effect as inhomogeneous decoherence. We focus on introducing our technique and study the simplest example of superpositions of collective atomic Dicke states in this paper. The consideration of Dark-state, polariton approach based proposals Flei1  will be given in the future, as significant complications arise when the quantum cavity field is included.

Our model constitutes of an ensemble of two-level atoms described by Hamiltonian

$`H={\displaystyle \underset{k=1}{\overset{N}{}}}[{\displaystyle \frac{1}{2}}\omega _a^{(k)}\sigma _z^{(k)}+{\displaystyle \frac{1}{2}}(g_0^{(k)}\sigma _+^{(k)}+h.c.)],`$ (1)
where the $`\sigma `$’s are the standard Pauli matrices ($`\mathrm{}=1`$), and the different local coupling $`g_0^{(k)}`$ (for the $`k`$-th atom) may be due to a cavity mode profile as common in tightly focused cavities or when atomic motional wave packet is insufficiently localized howard . $`\omega _a^{(k)}=\epsilon _a^{(k)}\omega _L`$, is the difference between atomic energy $`\epsilon _a^{(j)}`$ and the external near resonant laser frequency $`\omega _L`$. For convenience, we further abstract Eq. (1) into the compact form $`H=_{k=1}^N\stackrel{}{B}^{(k)}\stackrel{}{\sigma }^{(k)}`$, with real parameters $`B_\mu ^{(k)}`$.

The symmetric collective spin space $`𝒱^S`$ of dimension $`2J+12^N`$ ($`J=N/2`$) is spanned by the collective angular momentum states $`\{|J,M,M=J,\mathrm{},J1,J\}`$ of $`J_\mu =_{i=1}^N\sigma _\mu ^{(i)}/2`$ satisfying $`[J_\mu ,J_\nu ]=iϵ_{\mu \nu \zeta }J_\zeta `$ and $`J_x^2+J_y^2+J_z^2=\widehat{J}^2=J(J+1)`$. $`ϵ_{\mu \nu \zeta }`$ is the symmetric permutation tensor. The $`|J,M`$ space can be generated from the ladder operator $`J_\pm =J_x\pm iJ_y`$ according to Dicke54 ,

$`|J,M=\sqrt{{\displaystyle \frac{(JM)!}{(J+M)!(2J)!}}}J_+^{J+M}|J,J,`$ (2)
except we note that an arbitrary unimodular phasor can be self-consistently included with $`J_\pm =_{k=1}^Ne^{\pm i\theta _k}\sigma _\pm ^{(k)}/2`$ and $`|J,J=|,,\mathrm{},`$.

For any realistic system, an inhomogeneous distribution of the parameter $`\stackrel{}{B}^{(j)}`$ makes it impossible to constrain the system dynamics within the subspace $`𝒱^S`$. To facility further discussion denote $`H=H_0+H_1`$ with $`H_0=_{k=1}^N\stackrel{}{B}\stackrel{}{\sigma }^{(k)}`$ and $`H_1=_{k=1}^N\stackrel{}{b}^{(k)}\stackrel{}{\sigma }^{(k)}`$, where $`\stackrel{}{B}^{(k)}=\stackrel{}{B}+\stackrel{}{b}^{(k)}`$ with $`\stackrel{}{B}=_k\stackrel{}{B}^{(k)}/N`$. $`H_0`$ constitutes the intended coupling between the symmetric collective spin states, while $`H_1`$ represents a source of inhomogeneous decoherence. It causes decoherence as it provides a direct coupling from the subspace $`𝒱^S`$ to its complement $`𝒱^O`$ in $`𝒱^T`$. A quantitative measure for the unwanted coupling $`H_1`$ is in terms of the leakage parameter. Suppose initially the system is prepared in a superposition of collective spin states $`|\varphi (0)𝒱^S`$. The intended dynamics governed by $`U_0(t)=e^{itH_0}=_{k=1}^Ne^{it\stackrel{}{B}\sigma ^{(k)}}`$ leads to the resultant state $`|\varphi (t)_0=U_0(t)|\varphi (0)`$, still within the same subspace. The actual final state is $`|\varphi (t)=U(t)|\varphi (0)`$ with $`U(t)=_{k=1}^Ne^{it\stackrel{}{B}^{(k)}\sigma ^{(k)}}`$ generally will span more than $`𝒱^S`$. The leakage can therefore be defined as

$`\xi `$ $`=1|\varphi _0(t)|\varphi (t)|^2.`$ (3)
$`\xi =0`$ corresponds to no leakage, while $`\xi 1`$ indicates a complete loss of the system coherence and population.

Denote $`|\varphi (0)𝒱^S`$ as a normalized state expanded in terms of $`|J,M`$,

$`|\varphi (0)={\displaystyle \underset{MN,\mathrm{or}MN}{}}c_M|J,M,`$ (4)
the overlap

$`|\varphi _0(t)|\varphi (t)|^2`$ $`=|\varphi (0)|U_0^{}(t)U(t)|\varphi (0)|^2`$ (5)
$`={\displaystyle \underset{M}{}}{\displaystyle \underset{M^{}}{}}c_M^{}^{}c_MO_{M^{}M}(t)1,`$
becomes the focus of our study with

$`O_{M^{}M}(t)`$ $`J,M^{}|U_0^{}(t)U(t)|J,M`$ (6)
$`=J,M^{}|{\displaystyle \underset{k=1}{\overset{N}{}}}O^{(k)}|J,M,`$
$`O^{(k)}=R^{(k)}+i\stackrel{}{I}^{(k)}\stackrel{}{\sigma }^{(k)}`$, and

$`R^{(k)}`$ $`=\mathrm{cos}Bt\mathrm{cos}B^{(k)}t+(\widehat{n}\widehat{n}^{(k)})\mathrm{sin}Bt\mathrm{sin}B^{(k)}t,`$
$`\stackrel{}{I}^{(k)}`$ $`=\widehat{n}\mathrm{sin}Bt\mathrm{cos}B^{(k)}t+\widehat{n}^{(k)}\mathrm{cos}Bt\mathrm{sin}B^{(k)}t`$ (7)
$`+(\widehat{n}\times \widehat{n}^{(k)})\mathrm{sin}B\mathrm{sin}B^{(k)}t.`$
We have defined $`\widehat{n}=\stackrel{}{B}/B`$ and $`\widehat{n}^{(i)}=\stackrel{}{B}^{(i)}/B^{(i)}`$.

The evaluation of Eq. (6) is difficult as state $`|J,M`$ involves a symmetric permutation of all atoms so that the $`_k`$ factor can not be pulled outside the inner product. Furthermore, $`_{k=1}^NO^{(k)}`$ expands into $`2^N`$ separate terms, involving asymmetric products of $`\stackrel{}{\sigma }^{(k)}`$ of upto powers of $`N`$. A similar product structure was found to be responsible for decoherence in quantum measurement models suncp , where the decoherence factor (the overlaps of the final states of detector or a environment) suppresses the off-diagonal element of its reduced density matrix. In mathematical terms, for a factorized state $`|f=_{k=1}^N|f^{(k)}`$, the overlap integral $`f|_{k=1}^NW_{M^{}M}^{(k)}|f`$ becomes $`_{k=1}^Nf^{(k)}|W_{M^{}M}^{(k)}|f^{(k)}`$, which approaches zero in the limit of macroscopic $`N`$ as each factor $`f^{(k)}|W_{M^{}M}^{(k)}|f^{(k)}`$ has a norm less than unity. To make a similar argument for the present problem, we need to find an expression such that the collective state $`|J,M`$ becomes factorized. Since we are interested in obtaining the asymptotically valid results in the limit of large $`N`$, a short time approximation (small $`t`$) can not be simply adopted. Following early discussions on atomic coherent states Gilmor ; ueda , we introduce

$`|\theta ={\displaystyle \underset{k=1}{\overset{N}{}}}{\displaystyle \frac{1}{\sqrt{2}}}(1+{\displaystyle \frac{e^{i\theta }}{2}}\sigma _+^{(k)})|={\displaystyle \frac{1}{2^{N/2}}}e^{J_+e^{i\theta }}|J,J,`$ (8)
a phase coherent state, that can be expanded according to the number of excitations

$`|\theta `$ $`={\displaystyle \frac{1}{2^{N/2}}}\left[1+e^{i\theta }J_++\mathrm{}+{\displaystyle \frac{e^{in\theta }}{n!}}J_+^n+\mathrm{}\right]|J,J`$ (9)
$`={\displaystyle \underset{M=J}{\overset{J}{}}}{\displaystyle \frac{e^{i(J+M)\theta }}{𝒩_{JM}}}|J,M,`$
where $`𝒩_{JM}=\sqrt{(J+M)!(JM)!2^N/(2J)!}`$. The inverse transformation gives

$`|J,M={\displaystyle \frac{𝒩_{JM}}{2\pi }}{\displaystyle _0^{2\pi }}e^{i(J+M)\theta }|\theta 𝑑\theta ,`$ (10)
which helps to evaluate Eq. (6) as $`O_{M^{}M}=𝒩_{JM}𝒩_{JM^{}}o_{M^{}M}`$ with the reduced overlap

$`o_{M^{}M}`$ $`={\displaystyle \frac{1}{4\pi ^2}}{\displaystyle _0^{2\pi }}𝑑\theta {\displaystyle _0^{2\pi }}𝑑\theta ^{}`$ (11)
$`e^{i(J+M)\theta }e^{i(J+M^{})\theta ^{}}{\displaystyle \underset{k=1}{\overset{N}{}}}G^{(k)}(\theta ,\theta ^{})`$
in a simple factorized form and

$$G^{(k)}=\frac{1}{2}_k|(1+e^{i\theta ^{}}\frac{\sigma _{}^{(k)}}{2})O^{(k)}(1+e^{i\theta }\frac{\sigma _+^{(k)}}{2})|_k.$$

$`|G^{(k)}|1`$ as both $`(1+e^{i\theta }\frac{\sigma _+^{(k)}}{2})|_k/\sqrt{2}`$ and $`(1+e^{i\theta }\frac{\sigma _+^{(k)}}{2})|_k/\sqrt{2}`$ are normalized. This points to a strong physical argument against rapid decoherence of collective spin state qubits. The question to answer is now clearly how does $`O_{MM}`$ approach $`0`$ due to inhomogeneous coupling. If the coupling coefficients $`g_0^{(k)}`$ and $`\omega _a^{(k)}`$ were constants (independent of atom label $`k`$), $`O_{MM^{}}\delta _{MM^{}}`$.

We investigate the above question for several model cases. First, we look at inhomogeneous broadening when $`B_x^{(k)}=B_y^{(k)}=0`$ and $`B_z^{(k)}`$ satisfies a normal distribution (with respect to $`k`$) with mean $`\stackrel{}{B}=B_z\widehat{z}=B_z^{(k)}\widehat{z}`$, and variance $`\sigma _z^2`$. We find $`O_{MM^{}}(t)\delta _{MM^{}}`$ with the coefficient being a constant unity for $`|M|=J`$ but decays with a time constant $`T_{1/2}1/(\sqrt{N}\sigma _z)`$ for $`|M|<J`$ . Define $`T_{1/2}1/(f\sigma _z)`$, we find $`f`$ is essentially independent of $`\sigma _z`$ for $`\sigma _z[10^7,10^1]B_z`$. It contains an apparent dependence on $`J^2M^2`$ as shown in Fig. 1 for a given $`J`$ and $`B_z`$.

The $`J`$ dependence (for $`M=0`$) is also shown in the same figure. Based on our extensive numerical study, we find to a high level of accuracy

$`T_{1/2}(J,M,\sigma _z)={\displaystyle \frac{1}{\kappa \sigma _z\sqrt{J}\sqrt{1M^2/J^2}}},`$ (12)
with $`\kappa `$ ($`1.2`$), essentially independent of $`B_z`$ for $`B_z[10^2,10^2]`$.

This result is to be expected based on the collapse and revival of a quantum wave packet revival , since each individual atom collapses with a time constant $`1/\sigma _z`$, the collective states of an Guassian ensemble should collapse with a time constant $`1/(\sqrt{N}\sigma _z)`$ as the net variance simply adds. This is indeed what we find for $`M=0`$ or in general for $`|M|J`$. Equation (12) also indicates that significantly reduced decoherence does occur in this case for $`|M|J`$, a regime where collective spin states are mostly useful lukin0 ; lukin1 ; Flei0 ; Flei1 ; zol1 ; atac . In fact, for a single qubit quantum memory involving the two state superposition of $`M=J`$ and $`J+1`$, the decoherence rate is just that of a single atom Flei0 . For small values of $`N`$, when ratios of different coupling strength $`B_z^{(k)}`$ match ratios of integers, we indeed were able to find the expected revival as shown in Fig. 2. This of course will not happen for an ensemble with a macroscopic $`N`$.

Next we consider the case of inhomogeneous Rabi coupling with $`B_{x/y}^{(k)}`$ being Gaussian distributions with mean $`B_x=B_y=B_r`$ and variance $`\sigma _x^2=\sigma _y^2=\sigma _r^2`$, and $`B_z^{(k)}=0`$. Similar to the previous case, we find the diagonal term $`O_{MM}(t)`$ (including $`M=\pm J`$) decays with a time constant $`T_{1/2}=1/f\sigma _r`$. The $`J`$ dependence of $`T_{1/2}`$ is in fact almost identical, i.e. $`f_{M=0}=\kappa _1J^{1/2}`$, with $`\kappa _10.76`$ when $`B_r=10`$. The $`M`$ dependence, on the other hand is more complicated as shown in Fig. 3. Obviously $`f`$ does not depend on $`M`$ linearly as now $`|O_{MM}(t)|`$ seems to decay faster for larger values of $`|M|`$.

The off-diagonal element $`O_{MM^{}}(t)`$ grows to significant nonzero values, as shown by the typical sampling of $`|O_{MM^{}}(t)|^2`$ in Fig. 4 when $`N`$ is not too large. Overall, we find the dependence on the random number sampling is strong only when $`MM^{}=\pm 1`$, so we focus on $`MM^{}=\pm 2`$ here. Define $`T_{\mathrm{max}}`$ as the time for $`|O_{MM^{}}(t)|`$ to reach its first maximum and $`𝒪_{\mathrm{max}}`$ the value of the maximum. We find that similar to the diagonals, $`T_{\mathrm{max}}=1/f\sigma _r`$, with $`f`$ a function of $`J,M,M^{}`$, and $`B_r`$, although $`𝒪_{\mathrm{max}}`$ seems to be largely independent of $`\sigma _r`$. To study the $`J`$ dependence of $`f`$ and $`𝒪_{\mathrm{max}}`$, we consider the limiting case of $`|M|J`$ when collective states are usual proposed to work. The result $`fJ^{1/2}`$ is once again as expected. In this case, we also find quite accurately $`𝒪_{\mathrm{max}}J^1`$.

To summarize, we find within our model, the apparent decoherence or dissipation rate for superpositions of collective spin states scales as $`\sqrt{N}`$. This evidence clearly demonstrates that asymptotically there is no advantage of using collective spin states for quantum information processing. The $`\sqrt{N}`$ enhanced coherent dynamics is simply being compensated by the $`\sqrt{N}`$ enhanced decoherence when inhomogeneous coupling arises.

Finally, we note that our result also applies to the case of entangled states between the collective spins of two separate ensembles. For instance, for two ensembles $`A`$ and $`B`$, a state $`_{M_A,M_B}c_{M_A,M_B}|J_A,M_A_A|J_B,M_B_B`$ can always be expressed as coherent superposition of the total angular momentum basis $`\stackrel{}{J}=\stackrel{}{J}_A+\stackrel{}{J}_B`$, i.e. into collective basis $`|J_A,J_B;J,M=M_A+M_B`$ with $`J=J_A+J_B=(N_A+N_B)/2`$.

We thank Mr. Yueheng Lan for some helpful discussion. This work is supported by a grant from NSA, ARDA, and DARPA under ARO Contract No. DAAD19-01-1-0667, and by a grant from the NSF PHY-0113831. Partial support from the NSF of China is also acknowledged.


text:
# Direct evidence of soft mode behavior near the Burns’ temperature in PbMg1/3Nb2/3O3 (PMN) relaxor ferroectric

## I Introduction

One of the most interesting group of disordered compounds undergoing structural phase transitions is the so-called relaxor ferroelectrics 1 ; 2 , which have ferroelectric-like properties with diffuse phase transitions. Relaxor ferroelectrics (RF) constitute a large group of disordered perovskite-like crystals. The main feature of RF ‘s is related to the completely or partially random occupation of the equivalent positions by different (usually nonisovalent) ions. This chemical disorder results in the destruction of the normal ferroelectric phase transition and the appearance of new physical properties similar to those of disordered magnets such as spin glasses. There are now hundreds of RF’s and most of them have the simple cubic perovskite structure

The lead magnoniobate PbMg1/3Nb2/3O3 (PMN) is considered a model system for the cubic RF’s. It has been extensively studied and it was shown that PMN exhibits a glass-like phase transition to a non-ergodic phase at a freezing temperature T$`{}_{g}{}^{}`$230K as determined from the appearance of history dependent effects and the divergence of the nonlinear susceptibility 3 ; 4 . This transition is accompanied by the appearance of the broad frequency dependent peak in the temperature dependence of the dielectric constant, $`\epsilon (T)`$. No apparent symmetry changes were detected either by X-ray or neutron scattering experiments 5  and no long range ferroelctric order appears at low temperature 6 . It was also demonstrated that besides Tg another singular temperature point exists 7 , the so-called Burns temperature, Td, which in PMN is $``$650 K. Above Td PMN and other relaxors behave like normal ferroelctrics, while below this temperature there are clear indications of the local lowering of the symmetry and formation of some polar nanoregions. In case of Pb(Zr1-xTi$`{}_{x}{}^{})`$O3 (PZT) and related compounds, Td can be attributed to a real structural phase transition where the crystal transforms from a cubic to a lower symmetry. However, in the case of PMN, the situation is less clear because there is no reduction in symmetry. It is important to emphasize, that above Td, $`\epsilon (T)`$ follows Curie-Weiss law 33  with T0=398 K. In Ref. 18,  an analysis of the ultrabroadband dielectric spectroscopy data is presented and demonstrated that the phonon contribution to the permittivity is dominant and determines the Curie-Weiss behavior above Td.

There exists limited information about the lattice dynamics of RF’s. Several Raman and infrared studies 8 ; 9 ; 10 ; 11 ; 13 ; 14  of the q=0 modes of PMN and other relaxors were reported, but no adequate understanding of the lattice dynamics has been achieved. A detailed neutron inelastic scattering experiment on PMN was undertaken 15 . For temperatures above T$`{}_{d}{}^{}`$650 K, there is a broad inelastic response whose intensity increases as the temperature decreases. This scattering was attributed to the defect induced optic-like mode, called the quasi-optic (QO) mode, which couples strongly with the transverse acoustic (TA) mode. It was demonstrated that at T$`{}_{d}{}^{}`$650 K a crossover in the critical dynamics takes place, resulting in a cessation of the growth of the inelastic scattering intensity and the appearance of a narrow (resolution limited) central peak. From the analysis of the lineshapes of the phonon resonance related to the coupled TA-QO modes, the estimation of the parameters of the QO mode was made. The authors also predicted that the QO mode should be directly observable in the narrow q-region near the Brillouin zone (BZ) center. The results of the soft mode search in PMN were reported 16  at room temperature where it was demonstrated that at a small q there is an increased damping of a transverse optic mode, TO1, which has the appearance of a “waterfall” in the dispersion curve. More recently 17  a weak temperature dependence of the TO1 was observed which varied as $`\omega ^2`$(T-T$`{}_{0}{}^{})`$ with negative T$`{}_{0}{}^{}`$-330K. This mode was earlier assigned 15 as the hard TO branch, but its temperature dependence cannot explain the Curie-Weiss law above Td so is not related to the high-temperature dielectric properties of PMN. The aim of the present paper is to observe directly a soft mode behavior associated with the Curie-Weiss law in a PMN single crystal. We shall demonstrate that the QO mode deduced in the earlier experiment is indeed the soft mode (SM) associated with the high-temperature $`\epsilon `$(T) dependence.

## II Experiment

All the scattering experiments were performed with the same single crystal used in Ref. 15, . The crystal was grown by the Czochralski technique in the Physical Institute of the University of Rostov-on-Don. It was approximately triangular pyramid shape with a volume of $``$0.5 cm3. The crystal was of good quality with a uniform mosaic spread of less than 40”. The lattice parameter at room temperature is 4.04 Å. The sample was mounted in a vacuum furnace and the measurements performed at temperatures 490 K $`<`$ T $`<`$ 880 K, i.e. above and below the Burns temperature Td.

The inelastic neutron measurements were performed on the H4M three-axis spectrometer at Brookhaven’s High Flux Beam Reactor. The spectrometer was operated with a fixed final neutron wavevector kF= 2.662 Å-1 (EF = 14.7 meV). Pyrolitic graphite crystals with a 25’ mosaic spread were used both as a monochromator and analyzer. The collimations were 40’-40’-60’-60’, and the resulting energy resolution (Full-width-at-Half Maximum) was $``$1.0 meV. The instrument parameters were chosen to obtain a good compromise between scattered intensity, resolution and the possibility to perform the measurements in several Brillouin zones. The sample was mounted with \[1 0 0\] axis vertical. Scans were performed in the constant-Q mode, i.e. the scattering vector Q was kept constant while the energy was varied.

## III Experimental results

We have used the previously obtained estimates of the soft mode dispersion and damping to chose the position in reciprocal space for observing the soft mode. Most of the measurements were performed for q in the  direction near the (3,0,0) reciprocal lattice vector. This contrasts with the recently published results where measurements were mostly performed in the Brillouin zone centered at (2,0,0). In the (3,0,0) Brillouin zone, the intensity of the TA phonons is very low which would make observation of the soft mode easier. The TO1 mode with frequency at the zone center of about 7meV is also observable in this BZ. Measurements were performed for q=0, 0.05, 0.075 and 0.1 in a\* units. Figures 1 and 2 show the inelastic scans near (3,0,0) for temperatures above (a) and below (b) Td.

For temperatures above Td=650K, cooling results in a strong increase of the scattered intensity at the q=0 zone center for small energy transfers (Fig. 1a). The arrows in Fig. 1a, taken from Ref. 17, , show the positions of the TO1 mode, which changes very little in frequency and intensity over the temperature range shown. The growth of intensity at energies less that TO1 indicate that another mode is present and its frequency is decreasing as the temperature decreases. The spectra measured in this Brillouin Zone are distinctly different than the observations of Ref. 17,  measured in the (2,0,0) zone. A similar, but less pronounced effect is observed at q=0.05 a\* as shown in Fig. 2a. For larger q=0.075a\* there is barely any temperature dependence in the low energy region (Fig. 3).

On cooling below 650K the effect is reversed and the inelastic scattered intensity decreases as the temperature decreases as shown in Figs. 1b and 2b. These results are in good agreement with results reported previously 15 , but that experiment had coarser resolution and low energy measurements were only possible for q=0.05 a\*.

We emphasize that below Td not only is the intensity of the low energy part (2$`<`$E$`<`$7 meV) decreasing, but the intensity of the TO1 mode is also diminishing. This effect is especially pronounced at q=0.05 a\* (Fig. 2b). The observed temperature dependent behavior is not attributed to the softening of the TO1 mode for the following reasons: i) the experimental curves at q=0.05 a\* (Fig. 2) and 0.075 a\* (Fig. 3) cannot be fit with a single resonance (TO1) or as a sum of a TA or TO resonance. ii) At q=0.075a\* an additional excitation is visible at E$``$4.0 meV. iii) No increase of inelastic scattering intensity of the TO1 mode at q=0 or the central peak was reported in Ref. 17,  for (2,0,0) Brillouin zone.

The above results clearly indicate the existence in PMN of a strong temperature dependent intensity associated with a soft excitation. The results at q=0 (Fig. 1) are difficult to analyze because of the contribution of the Bragg peak intensity at $`\omega `$=0, which is several orders of magnitude stronger than the inelastic part. The data at q=0.05 and 0.075 a\* were analyzed in two different ways. First we fit the data as a sum of 2 gaussians corresponding to the elastic background and the so-called Bragg tail (result of the long axis of the 4-D resolution function touching the q=0, w=0 Bragg point) and 2 independent lorentzians, corresponding to the TO1 and soft mode (the QO mode referred to in Ref. 15, ). The fit was successful, but the frequency of the TO1 mode was lower than that determined in Refs. 15, ; 17, . Figure 4 shows the q dependence of the energy of the modes determined in this way and Fig. 5 gives the temperature dependence of the energy of the SM. Such a discrepancy can be attributed to neglecting the coupling between the TO1 and SM. In the next stage we repeated the data analysis using the coupled mode analysis as done previously 15 ; 20 . The scattered intensity can then be written as:

$$I(\omega )=[n(\omega )+1]\underset{ik}{}(2\omega _i)^{1/2}S_i(2\omega _k)^{1/2}S_k\mathrm{Im}G_{ik}(\omega ),$$
(1)
with structure factors $`S_i`$ and the retarded Green’s functions $`G_{ik}`$ determined by the Dyson equations:

$$G_{ik}=G_{ik}^0\underset{l,m}{}G_{il}^0\mathrm{\Pi }_{lm}G_{mk},$$
(2)
The coupling was considered to be linear and classical harmonic oscillators were used as a zero order approximation. Such choice is well justified for the TO1 mode. In the case of the soft mode (SM) it is not clear if the damped harmonic oscillator represents a proper choice. However, we believe that for our set of experimental data, utilization of a more complicated expression (like Lifshitz tail of the density of states used in 21 ) is not adequate here. Using the self energy in the form used in 15 :

$$\mathrm{\Pi }=\left(\begin{array}{cc}i\frac{\omega }{\omega _1}\gamma _1& \mathrm{\Delta }_{12}i\frac{\omega }{\sqrt{\omega _1\omega _2}}\gamma _{12}\\ \mathrm{\Delta }_{12}i\frac{\omega }{\sqrt{\omega _1\omega _2}}\gamma _{12}& i\frac{\omega }{\omega _2}\gamma _2\end{array}\right).$$
(3)
where $`\omega _1`$ corresponds to the soft mode (SM) and $`\omega _2`$ to the TO1 mode are the bare mode frequencies. $`\gamma _i`$ (i=1,2) are the mode damping constants and $`\mathrm{\Delta }_{12}`$ and $`\gamma _{12}`$ are the real and imaginary parts of the coupling constants.

This model has 8 parameters, 7 of these are independent and 1 is arbitrary. In the previous study 15  the best agreement for the description of the coupling between the TA and SM modes has been achieved under the assumption of purely imaginary coupling, i.e. $`\mathrm{\Delta }_{12}`$=0. Following Ref. 22,  we treated the present data under the same conditions. The experimental spectra were fit by the sum of a quasielastic component with a gaussian line shape and resolution limited line width, plus a term described by Eq. 1 convoluted with the calculated energy resolution and a Bragg tail . The contribution of the TA phonon was neglected since it is nearly unobservable in this BZ.

The fit of the data at q=0.05a\* was successful at 880 K, but at lower temperatures the softening resulted in overlapping of the SM component with the Bragg tail at E$``$1.17 meV so below 880K all parameters were held fixed except for the intensities of the components. For q=0.075a\* the fits were successful at all temperatures with typical $`\chi ^2`$ between 1.5 and 2. The results are shown in Figs. 4

and 5. In Fig. 4 the frequencies of the TO1 mode and the SM, together with the dispersion curve of the TO1 mode determined in Ref. 15, . As can be clearly seen the present results are in good agreement with the data obtained from Ref. 15,  determined from the analysis of the coupling with the TA phonons. In Fig.5, the temperature dependence of the frequency of the SM at q=0.075a\* is shown. Over the temperature range studied the frequency of the SM varies by $``$20% and shows a minimum at $``$650 K which coincides with the Burns temperature determined in this system 23 . The central peak intensity, also shown in Fig. 5, begins to grow at this same temperature.

## IV Discussion

The results presented above show that for T$`>`$Td a soft underdamped excitation exists for q$``$0. This excitation is clearly resolved for q=0.075 a\* in the temperature region studied: 490K$`<`$T$`<`$880 K. The temperature variation is 20% over this region and it shows a minimum corresponding to the Burns temperature T$`{}_{d}{}^{}`$650K. It is important to emphasize that this mode is distinct from the TO1 mode, which is at a higher energy. The main argument against the TO1 mode being the soft mode is the temperature dependence of the dielectric constant, $`\epsilon `$(T). As mentioned above at high temperatures $`\epsilon `$(T) follows Curie-Weiss law with Tc=398K 33 . Below the Burns temperature Td, the phonon related part of $`\epsilon `$ slowly decreases 18 . Based upon Lyddane-Sachs-Teller (LST) relationship one expects to see a soft q=0 mode with energy, $`\omega _0^2`$, mirroring the $`\epsilon `$(T) dependence, i. e, $`\epsilon `$(T) $``$ 1/$`\omega _0^2`$. We cannot determine the $`\omega _0`$(q=0) temperature dependence quantitatively because the mode is highly damped, Fig. 1a. However, the integrated intensity for phonon scattering in the high temperature limit ($`kT>>h\omega )`$ varies as I(T) $``$ T/$`\omega _0^2`$. If we integrate the intensity for q=0 in Fig. 1a (for $`\omega >`$2.0 meV to eliminate the elastic part) and plot its reciprocal (Fig. 6)

we find a linear region above Td that extrapolates to zero at T0 = 340 K. This is in close agreement with the dielectric measurements33 , which show a Curie-Weiss behavior with T0=398K. The TO1 mode alone, studied in Ref. 17, , cannot account for the dielectric behavior because it is only weakly temperature dependent and the T0 obtained from Ref. 17,  is negative. Thus, the inelastic response measured about (3,0,0) is the soft mode and can account for the high temperature dielectric behavior via the LST relation.

The hardening of the soft mode below Td is also coherent with the results of ultrabroadband dielectric spectroscopy. Below Td the dielectric response is determined by the slow polar cluster dynamics 18  and in neutron inelastic scattering data it is observed by the appearance of a central peak which dominates the low-frequency spectra at low temperatures.

The presence of an extra mode is also reasonable in light of the recent important work of Hirota et al.34 . They introduced the concept of a “phase-shifted condensed mode” to explain the observation of strong elastic diffuse scattering below Td in PMN around the (3,0,0) zone center and its absence near (2,0,0). Since the diffuse scattering is a result of the condensing of polar nanoregions, it is reasonable to observe precursor dynamical behavior associated with this condensation in analogy with soft mode displacements in normal ordered systems undergoing structural phase transitions. The extra mode reported here is the phase shifted soft mode that is responsible for the high temperature dielectric properties.

The fundamental question remains as to the origin of this extra mode. We speculate that it is due to the inherent disorder in this system due to the mixed occupation of B site by Mg and Nb, which is also the origin of the local polar nanoregions. At small q, in addition to the normal vibrational modes associated with the average lattice, new modes can appear due to the mixed crystal nature, resulting in a situation similar to the two-mode behavior observed in solid solutions24 ; 35 . Such a two mode interpretation of the optic measurements was proposed nearly 20 years ago by Burns and Dacol23 . Moreover, extra modes were recently observed in a mixed crystal of a new superconductor Y0.5Lu0.5Ni2B2C 25 . Clearly a more complete lattice dynamical study of PMN is necessary.

We should note that Nb5+ is a ferroelectric active ion while Mg2+ is not. Thus one can imagine a soft polar mode in which only Nb5+ ions participate. Such a collective mode cannot exist at large q. A first approximation of qmax, above which such a Nb mode disappears (becomes localized), can be the inverse correlation length of chemical order in PMN of about 0.06a\* 26 , i.e. of the same order of magnitude as estimated from the observability of the soft mode 15 . Such an assumption is in agreement with the results of the present work, where this mode is observed at q=0.075a\*, but not at q=0.1a\*.

The presence of a minimum of the frequency and the appearance of a narrow central peak at Td indicates either a special phase transition or a change of dynamics from soft-mode to cluster regime since it is clear that below Td clusters of the polar phase arise. Different models 27 ; 28 ; 29 ; 30 ; 31 ; 32  of this phenomenon have already been discussed. Probably the main unsolved question is topological: are there infinite clusters below the Burns temperature? In the framework of the present study we can make no conclusion on this topic.

## Summary

The main results of the present study are:

For the first time in a relaxor ferroelectric we have directly observed a soft ferroelectric mode associated with the high temperature Curie-Weiss law. This mode is clearly distinct from the TO1 mode.

The temperature dependence of the soft mode frequency measured at finite q passes through a minimum at the Burns temperature, Td, at the same time a narrow central peak develops in the spectra.

Our results confirm the earlier speculation15  that at Td a real or local phase transition occurs34  resulting in a crossover of the critical dynamics. Above Td the dynamics is of displacive type, while below it is governed by a relaxation of the large polar clusters.

###### Acknowledgements.

It is a pleasure to acknowledge R. Blinc, B. Dorner, T. Egami, P. Gehring, M. Glinchuk, V. Sakhnenko, G. Shirane, D. Strauch, V. Stephanovich, P. Timmonin and B. Toperverg for the many useful discussions and various suggestions. The PMN single crystal was provided by the Institute of Physics Rostov-on-Don University. Work at the Ioffe Institute was supported by the RFBR (grant 02-02-16695) and Russian program “Neutron Researches of Solids”. Work at BNL was supported by the Division of Materials Research, US Department of Energy under contract No. DE-AC02-98CH10886. This work was supported by the Collaboration in Basic Science and Engineering (COBASE) Program of the National Academy of Science/National Research Council’s office for Central Europe and Eurasia.


text:
# First Principle Electronic Model for High-Temperature Superconductivity

(06 March 2002)

## Abstract

Using the structural data of the $`La_2CuO_4`$ compound both in the LTT phase and in the isotropic phase we have derived an effective $`tJ`$ model with hoppings $`t`$ and superexchange interactions $`J`$ extended up to fourth and second neareast neighbors respectively. By numerically studying this hamiltonian we have then reproduced the main experimental features of this HTc compound: d-wave superconductivity is stabilized at small but finite doping $`\delta >6\%`$ away from the antiferromagnetic region and some evidence of dynamical stripes is found at commensurate filling $`1/8`$.

The microscopic mechanism of high-temperature superconductivity (HTc) is probably the most important, but still open problem in condensed matter physics. After the recent discovery of $`MgB_2`$ mgb2  – a phonon like superconductor with $`Tc39K`$, and the fullerene superconductivity temperature battlog  has been substantially enhanced in a compound where certainly the electron-phonon coupling cannot be neglected, there have been increasing expectations shen  that the conventional type of electron-phonon BCS superconductivity may explain all HTc materials shen . On the other hand, from the theoretical point of view, a wide range of numerical techniques have recently led recpwa  to rather consistent evidence that strongly correlated models, such as Hubbard like prush , and $`tJ`$ models dagotto ; white  may show d-wave superconductivity at low temperature, evidence that is rather remarkable because no electron-phonon or explicit attractions are included in these models.

In order to contribute to the solution of these controversial aspects between theories and experiments and to understand the role of the strong electron correlation, in the present work we try to reduce the distance between the physics of rather abstract model hamiltonians and a consistent ab-initio derivation of experimental properties of HTc material. We consider the most popular compound for HTc superconductivity – $`La_2CuO_4`$. We derive, and then study by Quantum Monte Carlo methods, an effective model in which the electron-phonon interaction is neglected. Our purpose is to understand whether the physics of an effective model hamiltonian may explain properties of real materials that are not understood with conventional methods of band theory and/or BCS mechanism of superconductivity. To our knowledge our work represents the first attempt to explain the physics of HTc superconductors, starting from first principle calculations.

The $`La_2CuO_4`$ compound is known to be superconductor in a range of doping between $`6\%`$ and $`30\%`$, and by interstitial substitution of Nd (in place of La) at commensurate filling $`1/8`$, static incommensurate peaks in the magnetic structure factor were observed by neutron scattering experiments tranquada  and, correspondingly, the superconducting transition temperature was strongly suppressed. The Nd-substitution enhances the spatial anisotropy and is believed to favor the formation of stripes: one dimensional hole-rich patterns in the CuO planes, separating antiferromagnetic (AF) domains with opposite direction of the AF order parameter, namely the next nearest neighbor Cu-spins across the stripe are antiparallel. This feature easily explains the mentioned neutron scattering incommensurate peaks, within the assumption that the stripes are half filled (half an hole per Cu site density along the stripe). In fact this implies that, at a given hole doping $`\delta `$, the incommensurate peak in the magnetic structure factor $`S(q)`$ shifts by $`2\pi \delta `$ from the AF wavevector $`(\pi ,\pi )(\pi ,\pi 2\pi \delta )`$ (for equally spaced stripes parallel to the x-axis direction), correspondingly the charge structure factor $`N(q)`$ shows up an incommensurate peak close to the $`\mathrm{\Gamma }`$ point for $`q=(0,4\pi \delta )`$ tranquada .

We consider the extended $`tJ`$ one-band model on a finite lattice with $`N`$ sites:

$$=\underset{R,\mu }{}J_\mu 𝐒_R𝐒_{R+\tau _\mu }\underset{R,\mu ,\sigma }{}t_\mu (\stackrel{~}{c}_{R,\sigma }^{}\stackrel{~}{c}_{R+\tau _\mu ,\sigma }+H.c.)$$

where $`\stackrel{~}{c}_{i,\sigma }^{}=c_{i,\sigma }^{}\left(1n_{i,\overline{\sigma }}\right)`$, and $`𝐒_i`$ is the electron spin operator on site $`i`$, whereas the sum run over the lattice sites $`R`$ and corresponding neighbors $`R+\tau _\mu `$, determined by vectors $`\tau _\mu `$ shown in Table I. Previous work have shown the key relevance of hoppings extended beyond nearest neighbors to reproduce the phenomenology of the Cuprates naza . In this table we microscopically derive the values of the effective parameters $`t_\mu `$ and $`J_\mu `$ determined from the results of electronic structure calculations by standard LDA (TBLMTO lmto ) and LDA+U method lda+u , for the anisotropic case (with Nd substitution) and the high-symmetry tetragonal case, using known structural data LTT-structure . The effective hopping parameters $`t_\mu `$ were calculated by the standard least-square fit procedure to the bands obtained in LMTO calculations. The effective exchange parameters $`J_\mu `$ were calculated using the formula derived by A. Lichtenstein lichtexchange ; anis , where the second derivative of the total energy as a function of the value of the angle between spin directions on two atoms is calculated via eigenvalues and eigenfunctions obtained in electronic structure calculations. Those electronic structure calculations were done using LDA+U method which allows to obtain antiferromagnetic insulating ground state for the undoped cuprate. By contrast, the standard LDA method leads to a nonmagnetic metallic ground state lda+u , which is obviously inconsistent with experiments. The Coulomb parameters U and J used in LDA+U calculations were obtained in constrained LDA calculation superlsda  (U=11 eV, J=1 eV).

The Nd-substitution for La in $`La_2CuO_4`$ results in anisotropic Low Temperature Tetragonal (LTT) structure LTT-structure  (Fig.1), where the $`CuO_6`$ tetrahedra are tilted via rotation around  axis (and  axis in the next plane, so that the total crystal structure preserves tetragonal symmetry). As a result of this tilting there are two kinds of oxygen atoms, O1 which form 180 degree Cu-O-Cu bonds in  direction and are in the Cu atoms plane, and O2 atoms, which are shifted out of the plane and form Cu-O-Cu bonds in  direction with the decreased bond angle. Remarkably the strongest nearest neighbor hopping is in the direction  where the oxygen atoms are out of the Cu-Cu plane (see Fig. 1). This seems counterintuitive, because for this direction the Cu-O-Cu bond angle is less than 180 degree and hence the effective d-d hopping must be decreased comparing with the straight Cu-O-Cu bond in  direction. Solution of this puzzle is the difference in electrostatic potential on O1 and O2 crystallographic positions which results in the energy of 2p-orbitals of out-of-plane O2 atoms being 1.05 eV higher than for the in-plane O1 atom. As the effective d-d hopping is proportional to $`t_{pd}^2/\mathrm{\Delta }_{pd}`$, where $`t_{pd}`$ is effective p-d hopping parameter and $`\mathrm{\Delta }_{pd}`$ is energy separation between Cu-3d and O-2p orbitals, then $`\mathrm{\Delta }_{pd}`$ is significantly smaller for out-of-plane O2 oxygen resulting in a larger value of the effective d-d hopping parameter. Another effect of anisotropic crystal structure distortion is the long-range nature of model hamiltonian hopping parameters. For the isotropic case only two shells of nearest neighbors were needed and the value of $`t_\mu `$ for the third neighbor is negligible. Instead for the anisotropic case the hopping parameters have to extend at least up to fourth neighbors for a satisfactory fit of the LMTO bands. We must note also, that the usual scaling of the effective exchange parameters $`J_\mu `$ as $`t_\mu ^2`$ is not valid here.

In order to study this model hamiltonian we use the recent QMC methods, that have been shown to work very well for the standard $`tJ`$ model sorella , allowing to obtain very accurate values of energies and correlation functions for a wide range of $`J/t`$ values. The initial variational wavefunction is chosen to be the most general Jastrow-BCS real wavefunction $`\psi _G=\widehat{J}|BCS>`$ projected onto the subspace with no-doubly occupied sites and fixed number of particles. After the latter projection the wavefunction is totally symmetric, and a large number of variational parameters can be optimized consistently with the symmetries of the model. This is the first step $`p=0`$ of our procedure (SR) sorella ; recent  (e.g. $`46`$ variational parameters for the $`8\times 8`$ anisotropic case), which is in principle convergent for large number $`p`$ of iterations. The scheme is based on the fast convergence properties of the Lanczos technique, that allows to improve remarkably the accuracy of the best variational guess with few iterations. Starting from the $`p`$ Lanczos step wavefunction it is also possible to further improve the variational energy and especially the quality of the correlation functions, by a further correction scheme, such as the fixed node (FN) ceperley  or the more accurate stochastic reconfiguration method (SR) recent . A comparison of the quality of our approximation, as compared with the conventional Fixed node technique ceperley  is shown in Tab. 2.

We concentrate our study in the low-doping region and especially at the important filling $`\delta =1/8`$ where static stripes were observed. As shown in Fig. 2 there is a clear evidence, especially in the anisotropic case, of an incommensurate peak that was not present at the variational level, and is sharpening as the accuracy of the calculation approaches the low energy limit. Correspondingly the charge structure factor $`N(q)`$ does not seem to be enhanced in this limit, but only a cusp singularity at the Tranquada’s wavevector appears consistent with our data. The strongest anisotropy appears in the nearest neighbor hoppings (see Tab. 1) and, correspondingly the peak in the magnetic structure factor, is shifted by $`(0,2\pi \delta )`$, consistent with the Tranquada’s predictions. Within the ”stripe picture” this is compatible with stripes along the $`[1,0]`$ axis, a direction where the nearest neighbor hopping is much less favored compared with the other direction. Thus, in order to optimize the kinetic energy in the y-direction, charge-fluctuations perpendicular to the stripes are required. These fluctuations suppress any static response in the charge structure factor, but leave a sizable effect in the spin provided the spins across the hole are antiparallel martins , as we have verified in this case. In the following we name this feature the ”dynamical stripe”, a genuine effect of strong correlation.

As shown in Fig. 2, the anisotropy clearly enhances the dynamical stripe fluctuations, since, in the anisotropic case, a more resolved incommensurate peak for $`S(q)`$ is found. Some small effect is seen also in the isotropic case, consistent with the DMRG findings white  that $`t^{}/t<0`$ may stabilize stripes. Probably at very low energy (larger $`p`$) evidence of true static stripes can also be found at this particular filling. For all other dopings, though incommensurate magnetic peaks are still present, they are much less sharp, and the value of $`S(q)`$ at the maximum is much below the corresponding $`p=0`$ variational value.

Regarding superconductivity, we have studied the pairing correlation functions $`\mathrm{\Delta }_i^{\mu ,\nu }(r)`$=$`𝒮_{i+r,\mu }𝒮_{i,\nu }^{}.`$ Here $`𝒮_{i,\mu }^{}`$= $`\stackrel{~}{c}_{i,}^{}\stackrel{~}{c}_{i+\mu ,}^{}\stackrel{~}{c}_{i,}^{}\stackrel{~}{c}_{i+\mu ,}^{}`$ creates an electron singlet pair in the neighboring sites $`(i,i+\mu )`$. Off-diagonal long-range order is implied if $`P_d=2lim_r\mathrm{}\sqrt{|\mathrm{\Delta }_i^{\mu ,\nu }(r)}|`$ remains finite in the thermodynamic limit.

For the $`8\times 8`$ system, that we have studied for several dopings (see Fig. 3 lower panels) size effects are acceptable, at least close to optimal doping as shown in dagotto  for the $`tJ`$ model. The existence of a finite $`P_d`$ and correspondingly the absence of antiferromagnetic long range order is an experimental fact for $`\delta >6\%`$. Both features are remarkably well reproduced by our calculations (see right Fig. 4). In particular, at half filling, the magnetic structure factor dramatically increases with respect to the spin liquid variational wavefunction $`\widehat{J}|BCS`$, confirming the existence of AF long range order, as widely accepted for the weakly frustrated Heisenberg model. Conversely, as soon as the doping is tinily increased, the AF magnetic structure factor remains very close to the spin liquid variational reference, clearly indicating absence of AF long range order. This is the main result of our paper and is due to the long range couplings of our effective model, since at small doping the $`tJ`$ model without long range couplings is expected to be both antiferromagnetic and superconductor dagotto . In order to understand this effect, we have extended the calculation to larger size $`N=242`$ at small doping both for the standard $`tJ`$ model at $`J/t=0.2`$ and $`J/t=0.4`$ and our extended $`tJ`$ model, in the anisotropic case. As it is clearly seen in the left panels of Fig. 4, the role of the long range hoppings is crucial to destroy both antiferromagnetism and superconductivity.

Another effect is that, within our model, the anisotropy does not suppress the superconducting order parameter $`P_d`$, (see lower Fig. 3). This is rather in contrast with experiments, where a drastic change of $`T_c`$ was found in the anisotropic case. However in this case the pairing correlations are also anisotropic (see upper Fig.3) and $`P_d`$ vs doping, computed at the maximum $`[1,0]`$ or $`[0,1]`$ distance appears to be much suppressed in the direction of the stripe (notice that this direction is alternatively x or y in neighboring CuO planes). It is possible that by including the electron-phonon coupling one can obtain further agreement with experiments. In fact we expect that, whenever dynamical stripes are clearly formed, the electron-phonon coupling can considerably enhance the anisotropy and lead to the formation of true static stripes, with negligible $`P_d`$.

In conclusion we can reproduce many aspects of the low-doping phase diagram of HTc compounds by neglecting completely the electron phonon coupling, within an ab-initio derivation of the effective superexchange and long-range hopping couplings for an extended $`tJ`$ model. Several interesting features comes out from our calculation that deserve experimental confirmation: the finite critical doping $`\delta _c`$ required to stabilize superconductivity, appears a band structure effect. In principle antiferromagnetism and superconductivity may coexist at small enough doping, provided the long range hoppings are suppressed. The anisotropy and long range hoppings appear to be compatible with a sizable superconducting order parameter, as long as the stripes remain dynamical andersen . Static stripes are not clearly stabilized in a model in which the electron-phonon interaction is disregarded.

This work was partially supported by Russian foundation for Basic Research grant RFFI-01-02-17063 and by MIUR-COFIN2001. We acknowledge T.M. Rice for stimulating the present scientific collaboration and E. Dagotto for useful discussions.


text:
# On The Quantization Of Constraint Systems: A Lagrangian Approach

## 1 Introduction

Obtaining Euler Lagrange equations of motion for a system given by a Lagrangian, $`L=L(x_i,\dot{x}_i;t)`$, it may happen that some of the accelerations $`\ddot{x}_i`$s remain unsolved. In these cases the corresponding coordinates become arbitrary functions of time. These systems are called constraint systems . In general, constraint systems possess gauge degrees of freedom. It is believed that gauge degrees of freedom are not physical. They should be eliminated for example by imposing gauge fixing conditions and defining reduced phase space. Gauge invariance should be completely eliminated because one deals only with gauge invariant objects . In other words, observables are independent of gauges. Although eliminating gauge degrees of freedom is sufficient to fulfill the above considerations but it is not a necessary condition and causes some ambiguities in the general formulation of constraint systems. Part of these ambiguities are due to the fact that in principle it is possible to introduce external time dependent back ground fields in the formulation of a system as fields (coordinates) whose dynamics can not be determined by Euler Lagrange equations of motion (EL). Obviously such formulation leads to singular Lagrangians and physical degrees of freedom (may) become gauged. Consequently it is not reasonable to eliminate them. In this article we introduce a consistent approach for quantization by generalizing Gupta-Bleuler quantization . The paper is organized as follows. Section 2 is a brief review of the reduced phase space quantization. In Section 3 we introduce generalized Gupta-Bleuler quantization and show that it is equivalent to Schrödinger approach when applied to unconstrained systems given by regular Lagrangians. In Section 4 we define reduced Hilbert space and examine the generalized Gupta-Bleuler quantization in two examples. Finally in section 5 we summarize our results.

## 2 Reduced Phase Space Quantization

Euler Lagrange equations of motion are not sufficient to determine dynamic of a constraint system. In other words, given a Lagrangian $`L(x_i,\dot{x}_i)`$ of a constrained system, the Hessian matrix $`W_{ij}=\frac{^2L}{\dot{x}_i\dot{x}_j}`$ is singular, $`detW=0`$. The direct consequence of this singularity is that, momenta conjugate to coordinates are not independent and satisfy some relations called primary constraints (PC). The dynamic of the system should be consistent with PCs. Here, consistency means that these constraints should be preserved in time. This may generate some new constraints called secondary constraints (SC). If the system possesses gauge degrees of freedom, one fixes the gauges by imposing new constraints known as gauge fixing conditions. The classical trajectory of the system lies on a subspace of the phase space, the reduced phase space (RPS), which is the intersection of the subspaces defined by PCs, SCs and gauge fixing conditions. In principle one can reparameterize the phase space by new coordinates $`(X_i,X_\alpha )`$, where $`X_i`$’s are coordinates of the RPS and $`X_\alpha `$’s are the remaining. These new coordinates satisfy the following algebra,

$`\begin{array}{ccc}\{X_i,X_j\}^{}=\sigma _{ij},& \{X_i,X_\alpha \}^{}=0,& \{X_\alpha ,X_\beta \}^{}=0,\end{array}`$ (2)
where $`\{,\}^{}`$ is the Dirac bracket and $`\sigma _{ij}`$ is a nontrivial two form. The classical equations of motion are given by the Hamilton equation, $`\dot{F}(X_i)=\{F(X_i),H\}^{}`$, in which $`H=H(X_i)`$ is the well defined Hamiltonian on the RPS. For quantization one replaces Dirac brackets with commutators,

$$\{X_i,X_j\}^{}=\sigma _{ij}[\widehat{X}_i,\widehat{X_j}]=i\mathrm{}\sigma _{i,j},$$
(3)
where $`\widehat{X}_i`$ are operators corresponding to coordinates $`X_i`$ and dynamic is given by the Hamiltonian $`\widehat{H}=H(\widehat{X}_i)`$. This is the well known Dirac quantiztion. In this article we call it RPS quantization to remind its structure. Most of the other methods for quantization of constrained systems follow the same ideas as those in the RPS method . For example in the Faddeev-Popov method the measure of path integral is written such that the path integral formulation of constrained systems turns out to be similar to the formulation of unconstrained systems on the RPS.

## 3 Generalized Gupta-Bleuler Quantization

Although PCs are generated by definition of momenta but SCs have their roots in dynamic. They can be (partly) obtained from Eular Lagrange equations of motion . It is natural to ask why these classical equations of motion should be satisfied in quantum level. Why do one allow a semi-classical object to fluctuate around its classical trajectory on the surface of SCs but not perpendicular to it? Consequently, it seems more reasonable to relax the restrictive conditions of the RPS quantization and only demand that in the classical limit the trajectory of the quantized system coincides with the classical trajectory.

One identifies a system classically with a number of coordinates $`q_i(t)`$s where $`t`$ is the parameter of the evolution, the time. In principle if $`q_i(t)`$’s are known we know every thing about the system. Dynamic of the system is given by the principle of least action or equivalently by Euler Lagrange equations of motion. In quantum mechanics one deals with coordinate operators $`\widehat{q}(t)`$s which act on a definite Hilbert space. Dynamic is given by a time evolution operator. Given a system with classical trajectory $`q(t)`$, we say it is quantum mechanically described by operators $`\widehat{q}(t)`$s if and only if in the classical limit, $`\widehat{q}(t)=q(t)`$, where $`\widehat{q}(t)`$ is the expectation value of $`\widehat{q}(t)`$. We call this method, generalized Gupta-Bleuler (GGB) quantization. In the GGB method one deals with operators $`\widehat{q}(t)`$s which are quantum versions of coordinates $`q(t)`$s. Conjugate to each $`\widehat{q}`$ one defines an operator $`\widehat{p}`$ which is the generator of translation in the $`q`$ representation of the Hilbert space, i.e. $`q|\widehat{p}|\psi =i\mathrm{}\frac{}{q}q|\psi `$ or equivalently $`[\widehat{q},\widehat{p}]=i\mathrm{}`$. The operator $`\widehat{p}`$ is not considered to be a quantum version of the momentum $`p=\frac{}{\dot{q}}L`$. One constructs a Hamiltonian $`\widehat{H}=\widehat{H}(\widehat{q},\widehat{p})`$ and gives the dynamic by Schrödinger equation or by Heisenberg equation. In general there is no relation between operators $`\widehat{p}`$ and $`\widehat{H}`$ and classical quantities $`p=\frac{}{\dot{q}}L`$ and $`H=p\dot{q}L`$. Quantum mechanics gives $`\widehat{q}(t)`$ and Euler Lagrange equations give $`q(t)`$. One only demands that the equality $`\widehat{q}(t)=q(t)`$ be satisfied in the classical limit. The following example exhibits the equivalence between the GGB quantization and Schrödinger approach in the case of nonsingular Lagrangians. In fact this is the Ehrenfest theorem reversed.

Consider a system given by the Lagrangian,

$$L(q,\dot{q})=\frac{1}{2}\dot{q}^2V(q).$$
(4)
The Euler Lagrange equation of motion is

$$\ddot{q}+\frac{}{q}V(q)=0.$$
(5)
In the GGB quantization one says this system is quantum mechanically described by the operator $`\widehat{q}(t)`$ if in the Heisenberg picture $`\widehat{q}`$ satisfies the same equation of motion

$$\ddot{\widehat{q}}+\frac{}{\widehat{q}}V(\widehat{q})=0.$$
(6)
This can be achieved if one defines the Hamiltonian $`\widehat{H}=\frac{1}{2}\widehat{p}^2+V(\widehat{q})`$, where $`\widehat{p}`$ is the generator of translation in the $`q`$-representation of the Hilbert space i.e. $`[\widehat{q},\widehat{p}]=i\mathrm{}`$. In the next section we show that this Hamiltonian could be uniquely determined by considering two conditions. The equations of motion are given by the Heisenberg equations,

$$\begin{array}{cc}\dot{\widehat{q}}=\frac{i}{\mathrm{}}[\widehat{q},\widehat{H}],& \dot{\widehat{p}}=\frac{i}{\mathrm{}}[\widehat{p},\widehat{H}].\end{array}$$
(7)
It is very important to note that $`\widehat{p}`$ is not the operator version of the momentum $`p=\frac{}{\dot{q}}L`$. The operator $`\widehat{p}`$ is only the generator of translation in the $`q`$-representation of the Hilbert space, $`q|p|\psi =i\mathrm{}\frac{}{q}q|\psi `$. The above observed similarities between the operators $`\widehat{p}`$ and $`\widehat{H}`$ and the classical quantities $`p=\frac{}{\dot{q}}L`$ and $`H=p\dot{q}L`$ are only due to the particular form of the Lagrangian (4) which is quadratic with respect to the velocity. Most of the Lagrangians used to formulate ordinary classical models are in this form.

## 4 Reduced Hilbert Space in the GGB Quantization

Although the GGB quantization is equivalent to the RPS quantization (Schrödinger approach) when it is applied to unconstrained systems given by regular Lagrangian but results could be completely different for constraint systems. As an example consider the Lagrangian

$$L=\dot{x}\dot{y}+yz,$$
(8)
which leads to the following ELs

$`\begin{array}{cc}\ddot{x}z=0,& y=0.\end{array}`$ (10)
Since $`z`$ remains undetermined, given $`z=E(t)`$ one can interpret these equations to be equations of motion for a one dimensional charged particle subjected to an external electric field, $`𝐄=E(t)𝐞_𝐱`$. One can easily verify that the RPS quantization leads to no dynamic for this system because it is given by a singular Lagrangian and the corresponding reduced phase space is null. In the GGB quantization one gives dynamic by the Hamitonian

$$\widehat{H}=\frac{1}{2}\widehat{p}_x^2xz+\dot{E}(t)\widehat{p}(z).$$
(11)
where $`\widehat{p}_x`$ and $`\widehat{p}_z`$ are generators of translation in the corresponding directions. The Hamiltonian (11) is uniquely determined regarding two conditions:

$`i)`$ Considering Els (10), the Hamiltonian should be quadratic in $`\widehat{p}_x`$ and linear in all other momenta. It should contain kinetic terms corresponding to coordinates which their accelerations appear in ELs. No kinetic term corresponding to other coordinates that their accelerations are not appeared in ELs should be included in the Hamiltonian.

$`ii)`$ This Hamiltonian leads to Heisenberg equations equivalent to ELs in which coordinates $`x_i`$ are replaced by operators $`\widehat{x}_i`$.

We do not consider the coordinate $`y`$ in quantization similar to the RPS quantization. Consequently the GGB quantization leads to a dynamic that coincides with the classical dynamic in the classical limit. This is an important result but it is not sufficient yet. The Hamiltonian (11) is defined on a two dimensional Hilbert space expanded for example by $`|x|z`$. Since we are studying a one dimensional system, the Hilbert space should be one dimensional. Considering Eq.(10), $`x`$ is the spatial coordinate and $`z`$ is only an auxiliary coordinate playing role of external electric field. Consequently, physical Hilbert space is the subspace expanded by $`|x`$. How can one reduce the Hilbert space $`|x|z`$ to realize the true subspace $`|x`$? Quantum invariants  provide a suitable answer. A Hermitian operator $`\widehat{I}(t)`$ is called an invariant if it satisfies

$$\frac{\widehat{I}}{t}\frac{i}{\mathrm{}}[\widehat{I},\widehat{H}]=0.$$
(12)
Considering the eigen value equation of $`\widehat{I}(t)`$

$$\widehat{I}(t)|\lambda _n,t=\lambda _n|\lambda _n,t,$$
(13)
one can show that the eigen values $`\lambda _n`$ are independent of time and the particular solution $`|\lambda _n,t_S`$ of the Schrödinger equation $`\widehat{H}|\psi _S=i\mathrm{}\frac{}{t}|\psi _S`$ is different from the eigen state $`|\lambda _n,t`$ of $`\widehat{I}(t)`$ only by a phase factor, $`|\lambda _n,t_S=\mathrm{exp}(i\varphi _n(t))|\lambda _n,t`$. Given the Hamiltonian (11), an invariant is

$$\widehat{I}(t)=\widehat{z}E(t).$$
(14)
The null eigen function of this invariant is

$$\psi (x,P_z)=\mathrm{exp}\left[\frac{i}{\mathrm{}}E(t)p_z\right]\varphi (x).$$
(15)
Since

$$\widehat{H}\psi (x,p_z)=\mathrm{exp}\left[\frac{i}{\mathrm{}}E(t)p_z\right]\left(\frac{1}{2}\widehat{p}_x^2E(t)\widehat{x}+\dot{E}(t)p_z\right)\varphi (x)$$
(16)
and

$$i\mathrm{}\frac{}{t}\psi (x,p_z)=\mathrm{exp}\left[\frac{i}{\mathrm{}}E(t)p_z\right]\left(\dot{E}(t)p_z+i\mathrm{}\frac{}{t}\right)\varphi (x),$$
(17)
the Schrödinger equation becomes effectively

$$\widehat{H}_e\varphi (x)=i\mathrm{}\frac{}{t}\varphi (x),$$
(18)
where $`\widehat{H}_e`$ is the effective Hamiltonian

$$\widehat{H}=\frac{1}{2}\widehat{p}_x^2E(t)\widehat{x}.$$
(19)
It is interesting to note that if one gives the classical dynamic of the charged particle by the regular Lagrangian $`L=\frac{1}{2}\dot{x}^2+E(t)x`$ instead of the singular Lagrangian (8), Schrödinger approah leads to the same Schrödinger equation Eq.(18).

Quantum invariants provide a suitable framework for reducing Hilbert space. Physical states are (null) eigen states of the quantum invariant $`\widehat{I}(t)`$. This is a familiar statement. In the Dirac quantization, one defines physical states as null eigen states of the generator of gauge transformation $`G`$ ,

$$\widehat{G}|Phys=0.$$
(20)
It is shown that $`G`$ satisfies the following condition ,

$$\frac{}{t}G+\{G,H\}=PC,$$
(21)
where $`PC`$ stands for any linear combination of primary constraints and $`H`$ is the classical Hamiltonian. Comparing Eq.(21) with Eq.(12), one verifies that on the surface of primary constraints, $`G`$ is an invariant.

As one further example, we study briefly the formulation of a charged time dependent one dimensional oscillator coupled to an external electric field. Consider the Lagrangian

$$L=\dot{q}\dot{y}qz\dot{y}\dot{q}zy+qz^2y+xy,$$
(22)
that leads to the following equations of motion

$`\ddot{q}q(\dot{z}+z^2)x=0,`$ (23)
$`y=0.`$ (24)
The coordinates $`x`$ and $`z`$ remain arbitrary functions of time. Given $`x=E(t)`$ and $`z=A(t)`$ one verifies that Eq.(23) can be equivalently obtained from the regular Lagrangian

$$L=\frac{1}{2}\left(\dot{q}A(t)q\right)^2+E(t)q.$$
(25)
For quantization we introduce operators $`\widehat{q}`$, $`\widehat{x}`$, $`\widehat{z}`$ and the corresponding generators of translation $`\widehat{p}`$, $`\widehat{p}_x`$ and $`\widehat{p}_z`$. Again we do not consider $`y`$ in quantization. Considering Eq.(23) the Hamiltonian should be a sum of the kinetic term $`\frac{1}{2}\widehat{p}^2`$ and a linear combination of other momenta. In addition, Heisenberg equations of motion should be equivalent to Eq.(23) written for operators. A Hamiltonian (maybe our unique choice) is

$$\widehat{H}=\frac{1}{2}\widehat{p}^2\widehat{q}\widehat{x}+\frac{1}{2}(\widehat{q}\widehat{p}+\widehat{p}\widehat{q})\widehat{z}+\dot{A}(t)\widehat{p}_x+\dot{E}(t)\widehat{p}_z.$$
(26)
Quantum invariants are

$$\begin{array}{cc}\widehat{I}_1=\widehat{x}E(t),& \widehat{I}_2(t)=\widehat{z}A(t).\end{array}$$
(27)
Physical states are simultaneous (null) eigen states of these invariants,

$$\psi (q,p_x,p_z)=\mathrm{exp}\left[\frac{i}{\mathrm{}}E(t)p_x\right]\mathrm{exp}\left[\frac{i}{\mathrm{}}A(t)p_z\right]\varphi (q).$$
(28)
Consequently Schrödinger equation could be effectively given as follows,

$$\widehat{H}_e\varphi (q)=i\mathrm{}\frac{}{t}\varphi (q),$$
(29)
where

$$\widehat{H}_e=\frac{1}{2}\left(\widehat{p}+\widehat{q}A(t)\right)^2\widehat{q}E(t)\frac{1}{2}\widehat{q}^2A^2(t).$$
(30)
This is what we expected from Eq.(25).

Although the above two models are very simple, but they reflect the main aspects of the method. One can show that for familiar gauge field theories like QED, the GGB quantization is completely equivalent to the RPS quantization. This result is a direct consequence of simple constraint-structures in these models. In general, classification of Lagrangians for which the GGB quantization and the RPS quantization are equivalent is not trivial and should be studied.

## 5 Conclusions

A system is identified by its dynamic given classically by Euler Lagrange equations of motion. Given a Lagrangian, there may exist other Lagrangians, particularly singular Lagrangians, that lead to equivalent dynamic. Consequently, quantization should be independent of the particular form of the Lagrangian. Quantization approach should be formulated such that in the classical limit quantum mechanic lead to classical dynamic given by Euler Lagrange equations of motion. The generalized Gupta-Bleuler quantization is based on these considerations. We showed that this method is equivalent to Schrödinger method for unconstrained Lagrangians. In the case of constraint systems we defined the reduced Hilbert space which is the true physical subspace of the Hilbert space by using the concept of quantum invariants. We studied two simple systems given by singular Lagrangians and showed that the generalized Gupta-Bleuler quantization leads to true Schrödinger equations.

Acknowledgement

The author would like to thank K. Samani for useful discussions and comments.