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# Fragmentation of 𝑆𝑈(2)-invariant spin ladders

## I Introduction

Integrable models have provided extremely valuable insight into the physics of one dimensional quantum spin chains. There is a substantial lack of exact results for analogous two dimensional systems and the solution of quantum spin ladders might provide a first step in that direction. Besides, spin ladders are currently experimentally accessible, interesting in their own and possibly related to high $`T_c`$ superconductivity .

It has been established that the basic $`n`$-leg Heisenberg ladders, with bilinear exchange interactions along rungs and legs, are gapful (spin-liquid state) for $`n`$ even and gapless for $`n`$ odd . These ladders do not seem to be integrable. On the other hand, examples of integrable ladders, containing additional biquadratic interactions, have been found and solved by some form of Bethe-ansatz (BA) . Luckily, biquadratic interactions do arise in physically realizable systems, and a large class of these generalized, but still $`SU(2)`$-invariant ladders, have been proven to have a matrix-product (MP) ground state . Still, the MP approach determines the ground state but, with the exception of few lucky cases, the whole set of excitations remains unknown.

In this paper, the following two-parameter family of $`SU(2)`$-invariant ladder hamiltonians $`H=_{k=1}^NH_{k,k+1}`$ will be studied

$`H_{k,k+1}(\stackrel{~}{\mu }_1,\stackrel{~}{\mu }_2)={\displaystyle \frac{1}{2}}(𝐬_k𝐬_{k+1}+𝐭_k𝐭_{k+1}+𝐬_k𝐭_{k+1}+𝐬_{k+1}𝐭_k)`$ (1)
$`2\left((𝐬_k𝐬_{k+1})(𝐭_k𝐭_{k+1})+(𝐬_k𝐭_{k+1})(𝐬_{k+1}𝐭_k)\right)+\stackrel{~}{\mu }_1(𝐬_k𝐭_k+𝐬_{k+1}𝐭_{k+1})`$ (2)
$`+\stackrel{~}{\mu }_2(𝐬_k𝐭_k)(𝐬_{k+1}𝐭_{k+1})`$ (3)
and the eigenvalue problem solved for any $`\stackrel{~}{\mu }_1`$, $`\stackrel{~}{\mu }_2`$. Here $`𝐬_k`$ and $`𝐭_k`$ are spin 1/2 matrices sitting on the first and the second leg, respectively. Hamiltonian (1) is actually a special point in a wider three-parameter class for which the relative strength of the first two terms is left arbitrarty, (see (19)). All points in this manifold have the property of being reducible, through the introduction of the composite rung spin

$$𝐒_k=𝐬_k+𝐭_k$$
(4)
to the general spin 1 chain

$$H_0(\theta )=\underset{k=1}{\overset{N}{}}\left(\mathrm{cos}\theta 𝐒_k𝐒_{k+1}+\mathrm{sin}\theta (𝐒_k𝐒_{k+1})^2\right)$$
(5)
In particular (1) corresponds to the BA solvable purely biquadratic spin 1 chain, $`\theta =\pi /2`$. Selecting $`\theta =0`$, the Heisenberg spin 1 chain, would remove the second brackets in (1) . This seems physically more appealing but prevents the detailed analysis allowed by BA, since such chain is not integrable. Details about definitions and exact diagonalization are the subject of sections II and III.

The system defined by (1) has four phases, connected by first order transition lines, namely discontinuities in some first order derivative of the ground state energy per site. At least one phase is novel because its ground state is a threefold degenerate global singlet where dimerization takes place alternatively along legs and rungs with a three-step periodicity. A second phase has a huge ($`3^{N/2}`$) ground state degeneracy. All this is discussed in section IV.

In section V, exact elementary excitations are examined in the phase whose ground state is, effectively, that of the biquadratic chain, also a global singlet but made up of rung triplets. The simplest ones are created by introducing one rung singlet and leaving the remaining $`N1`$ triplets locked into the ground state of the biquadratic chain with free ends. If $`N1`$ is odd, such ground state is presumably an $`SU(2)`$ triplet containing one dynamical kink and one finds a band of singlet-triplet excitations, depending on two degrees of freedom, whose energy is degenerate in the singlet position. Such excitations had been found in a related ladder , but their dependence on two degrees of freedom had not been discussed. On the other hand, similar ladders including biquadratic interactions are known to have two-parameter singlet-triplet excitations , but their nature is different, being a pair of kink-antikink over a dimerized ground state, which is not what happens here. In section VI, some general results are discussed for the wider three-parameter family of spin ladder hamiltonians.

For the sake of completeness, the Appendix contains a review of known results on the biquadratic chain.

## II Definition of basic invariants

Each elementary plaquette involves four spins, say $`(𝐬_1,𝐭_1,𝐬_2,𝐭_2)`$. If only $`SU(2)`$ invariance is required, the most general hermitean plaquette hamiltonian $`H_{1,2}`$ is a linear combination with real coefficients of 14 hermitean invariants. If, beside $`SU(2)`$ invariance, one requires symmetry under the exchange of the two legs and symmetry under the exchange of the two rungs, symmetries implemented by operators $`C`$ and $`P`$

$`C𝐬_iC=𝐭_i(i=1,2)C^2=1`$
$`P𝐬_1P=𝐬_2P𝐭_1P=𝐭_2P^2=1`$
then $`H_{1,2}`$ is a linear combination with real coefficients of 8 hermitean invariants.

The proof goes as follows. The local plaquette Hilbert space is $`_{1,2}`$ $`V_1^{(s)}V_1^{(t)}V_2^{(s)}V_2^{(t)}C^{16}`$. It breaks into the orthogonal sum of $`SU(2)`$ multiplets: one quintuplet (dim=5), three triplets (dim=9) and two singlets (dim=2). Within each multiplet, all states are obtained by application of the lowering operator $`𝐒_{1,2}^{}`$ to the highest weight vector (h.w.v.) $`v^{(s)}`$, where

$`𝐒_{1,2}=𝐬_1+𝐬_2+𝐭_1+𝐭_2𝐒_{1,2}^\pm =𝐒_{1,2}^x\pm i𝐒_{1,2}^y`$
$`𝐒_{1,2}^+v^{(s)}=0𝐒_{1,2}^2v^{(s)}=s(s+1)v^{(s)}v^{(s)}_{1,2}`$
$`H_{1,2}`$ is $`SU(2)`$-invariant, i.e. $`[H_{1,2},𝐒_{1,2}]=0`$, therefore it maps h.w.v. into h.w.v. of the same spin. So, spin-2 h.w.v. must be mapped into itself, each spin-1 h.w.v. will in general be mapped into a linear combination of all three spin-1 h.w.v. and the same happens for the two spin-0 h.w.v.. Altogether, imposing hermiticity, 6 real parameters plus 4 complex (hence 8 real) ones. The total spin $`𝐒_{1,2}`$ commutes with $`C`$ and $`P`$, so h.w.v. can be labelled by $`C`$ and $`P`$ eigenvalues. Define, with self-explanatory notation

$`e_0=|>_sf_0=|>_t\overline{e}_0=|>_s\overline{f}_0=|>_t`$
$`e_1=|>_sf_1=|>_te_2=|>_sf_2=|>_t`$
The 6 h.w.v. $`v^{(s)}`$ will be chosen to be

$`v^{(2)}`$ $`=`$ $`e_0f_0(2,1,1)`$
$`v_1^{(1)}`$ $`=`$ $`e_0f_1e_0f_2+e_1f_0e_2f_0(1,1,1)`$
$`v_2^{(1)}`$ $`=`$ $`e_0f_1+e_0f_2e_1f_0e_2f_0(1,1,1)`$
$`v_3^{(1)}`$ $`=`$ $`e_0f_1e_0f_2e_1f_0+e_2f_0(1,1,1)`$
$`v_1^{(0)}`$ $`=`$ $`e_1f_1+e_2f_2e_1f_2e_2f_1(0,1,1)`$
$`v_2^{(0)}`$ $`=`$ $`e_1f_1+e_1f_2+e_2f_1+e_2f_22e_0\overline{f}_02\overline{e}_0f_0(0,1,1)`$
The three numbers on the right column are eigenvalues of $`S_{1,2}`$, $`C`$, $`P`$. If $`C`$ and $`P`$ symmetries are imposed, $`H_{1,2}`$ maps $`v^{(2)}`$ into itself and each $`v_i^{(1)}`$ $`(i=1,2,3)`$ into itself, while its action on the span of $`\{v_i^{(0)};i=1,2\}`$ is determined by 4 real numbers

$`H_{1,2}v^{(2)}`$ $`=`$ $`m^{(2)}v^{(2)}H_{1,2}v_i^{(1)}=m_i^{(1)}v_i^{(1)}i=1,2,3`$
$`H_{1,2}v_i^{(0)}`$ $`=`$ $`{\displaystyle \underset{j=1}{\overset{2}{}}}m_{ji}^{(0)}v_j^{(0)}i=1,2`$
This proves that the general $`H_{1,2}`$ is a linear combination with real coefficients of 8 linearly independent invariants (notice incidentally that h.w.v. $`v_i^{(0)}`$ are orthogonal but unnormalized, $`v_2^{(0)}^2=3v_1^{(0)}^2`$, so $`m_{12}^{(0)}=3m_{21}^{(0)}`$). One can choose 7 of them to be three bilinear (Heisenberg) terms

$`I_{1,2}^{(1)}`$ $`=`$ $`𝐬_1𝐬_2+𝐭_1𝐭_2`$ (6)
$`I_{1,2}^{(2)}`$ $`=`$ $`𝐬_1𝐭_1+𝐬_2𝐭_2`$ (7)
$`I_{1,2}^{(3)}`$ $`=`$ $`𝐬_1𝐭_2+𝐬_2𝐭_1`$ (8)
three biquadratic (plaquette) terms

$`I_{1,2}^{(4)}`$ $`=`$ $`(𝐬_1𝐬_2)(𝐭_1𝐭_2)`$ (9)
$`I_{1,2}^{(5)}`$ $`=`$ $`(𝐬_1𝐭_1)(𝐬_2𝐭_2)`$ (10)
$`I_{1,2}^{(6)}`$ $`=`$ $`(𝐬_1𝐭_2)(𝐬_2𝐭_1)`$ (11)
and the identity $``$. An eighth one is necessary to have a complete set, but it involves more complicated combinations of the basic spins and it will not be needed in the following. To show that the six in (6)-(11) plus the identity are indeed linearly independent, write

$$H_{1,2}=c_0+\underset{k=1}{\overset{6}{}}c_kI_{1,2}^{(k)}$$

It is a matter of easy algebra to find the action of the basic invariants (6)-(11) on the h.w.v., resulting in

$`m^{(2)}`$ $`=`$ $`c_0+{\displaystyle \frac{c_1+c_2+c_3}{2}}+{\displaystyle \frac{c_4+c_5+c_6}{16}}`$ (12)
$`m_1^{(1)}`$ $`=`$ $`c_0+{\displaystyle \frac{c_1+c_2c_3}{2}}+{\displaystyle \frac{3c_4+c_53c_6}{16}}`$ (13)
$`m_2^{(1)}`$ $`=`$ $`c_0+{\displaystyle \frac{c_1c_2c_3}{2}}+{\displaystyle \frac{c_43c_53c_6}{16}}`$ (14)
$`m_3^{(1)}`$ $`=`$ $`c_0+{\displaystyle \frac{c_1c_2+c_3}{2}}+{\displaystyle \frac{3c_43c_5+c_6}{16}}`$ (15)
$`m_{11}^{(0)}`$ $`=`$ $`c_0+{\displaystyle \frac{3c_1}{2}}+{\displaystyle \frac{9c_4+3c_5+3c_6}{16}}`$ (16)
$`m_{22}^{(0)}`$ $`=`$ $`c_0+{\displaystyle \frac{c_12c_22c_3}{2}}+{\displaystyle \frac{c_4+7c_5+7c_6}{16}}`$ (17)
$`m_{21}^{(0)}`$ $`=`$ $`{\displaystyle \frac{c_2c_3}{2}}+{\displaystyle \frac{c_5+c_6}{8}}`$ (18)
and $`m_{12}^{(0)}=3m_{21}^{(0)}`$. The vanishing of all $`\{m_i^{(s)}\}`$ implies the vanishing of all $`\{c_i\}`$, proving linear independence of the invariants chosen.

Scalar products of the rung spin will now be expressed in terms of these invariants. Clearly

$$𝐒_1𝐒_2=I_{1,2}^{(1)}+I_{1,2}^{(3)}$$

while the biquadratic term $`(𝐒_1𝐒_2)^2`$ seems to involve more complicated invariants. But since it is invariant under $`C`$ and $`P`$, it must be a linear combination of the 8 basic ones. Actually, the six (6)-(11) and the identity are sufficient: from (12)

$$(𝐒_1𝐒_2)^2=\frac{3}{4}\frac{I_{1,2}^{(1)}}{2}+I_{1,2}^{(2)}\frac{I_{1,2}^{(3)}}{2}+2I_{1,2}^{(4)}+2I_{1,2}^{(6)}$$

Consider now the one-parameter spin ladder Hamiltonian (5) where each spin $`𝐒`$ is the composite object defined in (4). Two parameters can be added after noticing that the charges

$$Q_1=\underset{k=1}{\overset{N}{}}𝐒_k^2Q_2=\underset{k=1}{\overset{N}{}}𝐒_k^2𝐒_{k+1}^2$$

commute with $`H_0(\theta )`$ for any $`\theta `$. This can easily be checked by a direct calculation. Finally, the Hamiltonian to be studied is

$`H(\theta ,\mu _1,\mu _2)=H_0(\theta )+\mu _1Q_1+\mu _2Q_2=`$ (19)
$`{\displaystyle \underset{k=1}{\overset{N}{}}}[(\mathrm{cos}\theta {\displaystyle \frac{\mathrm{sin}\theta }{2}})(I_{k,k+1}^{(1)}+I_{k,k+1}^{(3)})+2\mathrm{sin}\theta (I_{k,k+1}^{(4)}+I_{k,k+1}^{(6)})+(\mathrm{sin}\theta +\mu _1+3\mu _2)I_{k,k+1}^{(2)}`$ (20)
$`+4\mu _2I_{k,k+1}^{(5)}]+N({\displaystyle \frac{3\mathrm{sin}\theta }{4}}+{\displaystyle \frac{3\mu _1}{2}}+{\displaystyle \frac{9\mu _2}{4}})`$ (21)
Eq. (1) is (19), up to a constant shift, if one takes $`\theta =\pi /2`$ and

$$\stackrel{~}{\mu }_1=1+\mu _1+3\mu _2\stackrel{~}{\mu }_2=4\mu _2$$
(22)
In the following, parameters $`(\mu _1,\mu _2)`$ will be adopted to describe the model. It is always possible, through (22), to revert to the original ones $`(\stackrel{~}{\mu }_1,\stackrel{~}{\mu }_2)`$.

One further remark. Since each rung space $`V_k^{(s)}V_k^{(t)}`$ carries a spin $`\underset{¯}{1}\underset{¯}{0}`$ representation, not just spin 1, $`(𝐒_k𝐒_{k+1})^3`$ is linearly independent from $`𝐒_k𝐒_{k+1}`$ and $`(𝐒_k𝐒_{k+1})^2`$. But, from (12), it can be seen that $`(𝐒_k𝐒_{k+1})^3`$ is a linear combination of the first two powers, $``$, $`I_{k,k+1}^{(2)}`$ and $`I_{k,k+1}^{(5)}`$, that is why adding a cubic term to $`H_0(\theta )`$ does not generalize (19).

The composite rung spin has, of course, been introduced in several previous works. It lies behind the physical idea that even-legged and odd-legged Heisenberg ladders should be in different phases . More closely to this work, it has been used  to map two-leg ladders into the AKLT chain  ((5) at $`\mathrm{tan}\theta =1/3`$). Earlier, Xian and then Kitakani and Oguchi  had studied (19) at $`\theta =0`$, but without the rung-rung interaction $`I_{k,k+1}^{(5)}`$ which is actually responsible for the rise of two new phases.

## III Fragmentation and Bethe-ansatz

Charges $`Q_1`$ and $`Q_2`$ have a simple physical meaning. In each four dimensional rung space $`V_k=V_k^{(s)}V_k^{(t)}C^4`$ one introduces the singlet-triplet basis $`\{|s>_k;|t>_k,t=1,0,1\}`$ consisting of the singlet and the triplet of the rung spin (4), i.e.

$$𝐒_k^2|s>_k=0𝐒_k^2|t>_k=2|t>_kS_k^z|t>_k=t|t>_k$$

Then $`\frac{Q_1}{2}`$ counts the number of triplets and $`\frac{Q_2}{4}`$ counts the number of pairs of neighboring triplets.

Now consider the $`3^N`$ dimensional subspace (of the total $`4^N`$\- dimensional Hilbert space of the ladder) spanned by $`|t_1,t_2,\mathrm{}.,t_N>`$, $`(t_k=1,0,1)`$. In this sector $`Q_1`$ and $`Q_2`$ are constant, at $`2N`$ and $`4N`$ respectively, and $`H_0`$ acts effectively as a spin-1 chain with periodic boundary conditions (p.b.c.). Such chain is Bethe-ansatz solvable in three cases: $`(a)`$ $`\theta =\frac{\pi }{4}`$, $`(b)`$ $`\theta =\frac{\pi }{4}`$ and $`(c)`$ $`\theta =\frac{\pi }{2}`$ In case $`(a)`$ it is the $`SU(3)`$-invariant Sutherland-Uimin chain , in case $`(b)`$ the Babujian-Takthajian chain  and in case $`(c)`$ the purely biquadratic chain .

Next, consider states containing one singlet and $`N1`$ triplets. Eigenvalues of the two conserved charges are fixed at

$$Q_1=2(N1)Q_2=4(N2)$$

regardless of triplet’s position. If the singlet is, say, on the $`N^{th}`$ rung (due to p.b.c. the singlet’s position is actually immaterial), $`H_0`$ acts on these vectors like

$$H_0\underset{k=1}{\overset{N2}{}}(\mathrm{cos}\theta 𝐒_k𝐒_{k+1}+\mathrm{sin}\theta (𝐒_k𝐒_{k+1})^2)$$
(23)
that is exactly like a spin-1 chain of length $`N1`$ and free boundary conditions (f.b.c.). The singlet can be positioned anywhere, it just opens a fracture in a ring of spins, consequently each eigenvalue of (23) appears with an $`N`$-fold degeneracy in the ladder spectrum. More importantly, the spectrum of (23) can be found exactly by Bethe-ansatz, at least in cases $`(b)`$ and $`(c)`$ which have been more or less extensively studied for f.b.c. . The opposite situation arises when all rungs are singlets. There is only one such state and its eigenvalue is trivially zero.

Between these extreme cases, and orthogonal to them, there is all possible intermediate situations, characterized by alternating fragments of triplets and singlets. Sectors are labeled by a sequence of positive integers, the lengths of fragments, $`\{N_1^{(0)},N_1^{(1)},N_2^{(0)},N_2^{(1)},\mathrm{},N_n^{(0)},N_n^{(1)}\}`$, with $`_{j=1}^nN_j^{(0)}=N^{(0)}`$, $`_{j=1}^nN_j^{(1)}=N^{(1)}`$ and $`N^{(0)}+N^{(1)}=N`$. Each sector is spanned by the $`3^{N^{(1)}}`$ vectors

$$|\varphi >=|\underset{N_1^{(0)}}{\underset{}{s,s,\mathrm{},s}};\underset{N_1^{(1)}}{\underset{}{t_1^{(1)},t_2^{(1)},\mathrm{},t_{N_1^{(1)}}^{(1)}}};\underset{N_2^{(0)}}{\underset{}{s,s,\mathrm{},s}};\underset{N_2^{(1)}}{\underset{}{t_1^{(2)},t_2^{(2)},\mathrm{},t_{N_2^{(1)}}^{(2)}}};\mathrm{}>$$

On all these basis vectors

$`H_0|\varphi >={\displaystyle \underset{j=1}{\overset{n}{}}}H_0^{(j)}|\varphi >`$
$`H_0^{(j)}|\varphi >=|s,s,\mathrm{},s>_{N_1^{(0)}}|t_1^{(1)},t_2^{(1)},\mathrm{},t_{N_1^{(1)}}^{(1)}>_{N_1^{(1)}}\mathrm{}H_0^{(j)}|t_1^{(j)},\mathrm{},t_{N_j^{(1)}}^{(j)}>_{N_j^{(1)}}`$
$`|s,s,\mathrm{},s>_{N_{j+1}^{(0)}}\mathrm{}`$
where $`H_0^{(j)}`$ acts on the string of triplets like a spin-1 chain of length $`N_j^{(1)}`$ and f.b.c.. Call $`|\psi >_{N_j^{(1)}}`$ any of its eigenvectors and $`E_j(N_j^{(1)})`$ the relevant eigenvalue. Then

$$|\psi >=|s,s,\mathrm{},s>_{N_1^{(0)}}|\psi _1>_{N_1^{(1)}}|s,s,\mathrm{},s>_{N_2^{(0)}}\mathrm{}|\psi _n>_{N_n^{(1)}}$$
(24)
is an eigenvector of $`H_0`$ with eigenvalue

$$E=\underset{j=1}{\overset{n}{}}E_j(N_j^{(1)})$$
(25)
Vectors in (24) provide a complete set for the whole ladder to the extent the vectors $`|\psi _j>_{N_j}`$ provide a complete set of eigenvectors for the spin-1 chain of length $`N_j`$, so diagonalization of the spin 1 chain with p.b.c. and f.b.c. provides a complete solution to the diagonalization problem of the spin ladder (19). In general this is only a partial simplification. Instead, in cases $`(a)`$, $`(b)`$ and $`(c)`$ eigenvalues can in principle be found, for all fragments, by the suitable Bethe-ansatz. What happens here is very similar, actually almost identical, to what happens in the mixed Heisenberg chains studied by Niggemann et al. . There, composite rung spins alternate with single spins and, very much like it happens here, fragmentation takes place when one rung spin is in a singlet state. In the following I will partly adopt notation and methods introduced in their work.

## IV The ground state problem

To identify the ladder ground state one must minimize (25). An easy first step is to choose, in (25), the lowest eigenvalue for each fragment. To fix the notation, denote with $`E_0^{(p)}(N;1)`$ the lowest eigenvalue of the $`N`$-site spin 1 chain with p.b.c. and with $`E_0^{(f)}(N^{};1)`$ the lowest one for the $`N^{}`$-site chain with f.b.c.. Then, in a sector $`\{N_j^{(0)},N_j^{(1)}\}_{j=1}^n`$ the lowest eigenvalue is

$$E=\{\begin{array}{cc}_{j=1}^n\left(E_0^{(f)}(N_j^{(1)};1)+(2\mu _1+4\mu _2)N_j^{(1)}4\mu _2\right)\hfill & N^{(1)}0,N\hfill \\ E_0^{(p)}+(2\mu _1+4\mu _2)N\hfill & N^{(1)}=N\hfill \\ 0\hfill & N^{(1)}=0\hfill \end{array}$$
(26)
Following , a spin 0 rung is joined to, say, the right of each triplets fragment, bringing its length to $`j+1`$. Set $`n_j`$ to be the number of triplet fragments of length $`j+1`$ (i.e. $`j`$ triplets plus one singlet at the edge). Consider, for the time being, only fragmented configurations, i. e. $`N^{(0)}>0`$, specified by $`\{n_0,n_1,n_2,\mathrm{}\}`$ which must satisfy

$$\underset{j=0}{\overset{N1}{}}(j+1)n_j=N$$

Their energy is 0 for $`n_0=N`$, otherwise

$$E(n_0,n_1,\mathrm{},n_N)=\underset{j=1}{\overset{N1}{}}\left(E_0^{(f)}(j;1)+j(2\mu _1+4\mu _2)4\mu _2\right)n_j$$

where $`E_0^{(f)}(1;1)=0`$ by definition. In the limit $`N\mathrm{}`$ the densities $`w_j=n_j/N`$ must be chosen to minimize

$$\underset{N\mathrm{}}{lim}\frac{E}{N}=ϵ(w_0,w_1,w_2,\mathrm{})=\underset{j=0}{\overset{+\mathrm{}}{}}\left(E_0^{(f)}(j;1)+j(2\mu _1+4\mu _2)4\mu _2\right)w_j$$
(27)
$$\underset{j=0}{\overset{+\mathrm{}}{}}(j+1)w_j=1$$
(28)
As observed in , the problem (27), (28) has arisen in classical statistical mechanics of systems with competing interactions . Owing to the linearity of (27) in the parameters $`\{w_j\}`$, the extremum occurs when one $`w_j0`$ and all others are zero. Then

$$w_j=\frac{1}{j+1}w_k=0(kj)$$

and the ground state energy per site is

$$ϵ=ϵ(j)=\frac{E_0^{(f)}(j;1)+j(2\mu _1+4\mu _2)4\mu _2}{j+1}$$
(29)
The relevant phase is denoted $`<j>`$. One is left with the task of determining the minimum in the sequence of real quantities (29), $`j0`$ where it is understood that $`ϵ(0)=0`$. The minimum might be reached at $`j\mathrm{}`$, or $`ϵ(\mathrm{})=e_0+2\mu _1+4\mu _2`$ where $`e_0`$ is the ground state energy per site of the spin chain, independent from boundary conditions. The thermodynamical analysis outlined above does not allow to distinguish between the periodically closed sector $`N^{(1)}=N`$ and the open sector where, for instance, one singlet is introduced. In appendix B it is shown in detail that, when $`inf_{j0}ϵ(j)=lim_j\mathrm{}ϵ(j)`$, then the ground state indeed belongs to the sector $`N^{(1)}=N`$.

All said so far is true for any value of $`\theta `$ in (19). Yet, a comparison of $`ϵ(j)`$ requires the knowledge of $`E^{(f)}(j;1)`$, in principle for any $`j`$. The BA solvable cases $`(a)`$, $`(b)`$, $`(c)`$ are perhaps not the most physically relevant, but they allow an efficient computation of $`E^{(f)}(j;1)`$. In the following I will mostly concentrate on case $`(c)`$, the purely biquadratic spin 1 chain. The information available for this chain is summarized in Appendix A. The relevant results on finite size ground state energies are gathered in Table I. Some considerations on models with arbitrary $`\theta `$ are postponed to section VI.

It can be shown that the $`(\mu _1,\mu _2)`$ plane is divided into four regions, corresponding to four different ground state energies per site, hence four different phases. Since $`\mu _1`$ and $`\mu _2`$ often appear in the combination $`2\mu _1+4\mu _2`$ define

$$\mu _3=2\mu _1+4\mu _2$$

First, seek the $`(\mu _2,\mu _3)`$ values for which $`ϵ(0)`$ is lowest, that is $`0<ϵ(j)`$, $`j1`$. It is convenient to rewrite this condition adding and subtracting a term containing $`e_0`$ (whose numerical value is reported in (A1))

$$4\mu _2<s_0(j)+j(e_0+\mu _3)j1s_0(j)\stackrel{def}{=}E_0^{(f)}(j;1)je_0$$

The sequence $`s_0(j)`$ is bounded, so a first necessary condition is $`e_0+\mu _3>0`$. Furthermore, from Table 2, $`s_0(j)`$ is increasing in the range $`2j51`$, with a minimum

$$s_0(2)=E_0^{(f)}(2;1)2e_0=42e_01.5937$$
(30)
What can be said for $`j>51`$? From Appendix A, $`s_0(j)`$ has different limits at $`j\mathrm{}`$ for $`j`$ even $`(e^{(s,+)})`$ and $`j`$ odd $`(e^{(s,)})`$ but they are both larger than $`42e_0`$. It seems, from Table II, that $`s_0(j)`$ at $`j51`$ is already rather close to the asymptotic regime, so one can safely, although not completely rigorously, conclude that $`s_0(j)`$, $`j2`$, is minimal at $`j=2`$ and that, since $`e_0+\mu _3>0`$

$$\underset{j2}{inf}\left(s_0(j)+j(e_0+\mu _3)\right)=s_0(2)+2(e_0+\mu _3)=4+2\mu _3$$

Hence, the three necessary and sufficient conditions for being in phase $`<0>`$ are

$$\{\begin{array}{ccc}& e_0+\mu _3>0\hfill & \\ & 2\mu _34\mu _2>4(\mathrm{phase}<0>)\hfill & \\ & \mu _34\mu _2>0\hfill & \end{array}$$
(31)
The third condition comes from $`ϵ(0)<ϵ(1)`$, considered separately.

Phase $`<1>`$. The conditions for its existence, $`ϵ(1)<ϵ(0)`$ and $`ϵ(1)<ϵ(j)`$, $`j2`$ are rewritten, from (29)

$`\mu _34\mu _2<0\mu _3+4\mu _2>s_1(j)`$
$`s_1(j)\stackrel{def}{=}2E^{(f)}(j;1)/(j1)(j2)`$
where $`s_1(j)`$ is listed in Table II, up to $`j=51`$. It is decreasing in this range and it certainly is at large $`j`$. In fact, from the known numerical values (A1), (A12) and (A13), $`2e_0+2e^{(s,\pm )}<0`$; moreover

$$s_1(j)=\frac{2e_0j2e^{(s,\pm )}}{j1}+o(1/j)=2e_0\frac{2e_0+2e^{(s,\pm )}}{j}+o(1/j)(j\mathrm{})$$

Hence one can conclude that $`sup_{j2}s_1(j)=s_1(2)=8`$ and phase $`<1>`$ appears when

$$\mu _34\mu _2<0\mu _3+4\mu _2>8(\mathrm{phase}<1>)$$
(32)
Phase $`<2>`$. The conditions for its existence are $`ϵ(2)<ϵ(0)`$, $`ϵ(2)<ϵ(1)`$ and $`ϵ(2)<ϵ(j)`$, $`j3`$, or, remembering that $`E_0^{(f)}(2;1)=4`$

$`\mu _32\mu _2<2\mu _3+4\mu _2<8\mu _3+4\mu _2>s_2(j)(j3)`$
$`s_2(j)\stackrel{def}{=}\left(3E_0^{(f)}(j;1)+4(j+1)\right)/(j+2)(j3)`$
The sequence $`s_2(j)`$ is listed in Table II and it is increasing up to $`j=51`$. It certainly is for large $`j`$ where

$$s_2(j)=\frac{3e_0j+3e^{(s,\pm )}+4(j+1)}{j+2}+o(1/j)=3e_04+\frac{6e_03e^{(s,\pm )}12}{j}+o(1/j)$$

because $`6e_03e^{(s,\pm )}12<0`$. This time, it is not so straightforward to guess the upper limit of $`s_2(j)`$. If $`s_2(j)`$ keeps increasing for $`j>51`$ up to the asymptotic regime where one can rely on the previous equation, then $`sup_{j3}s_2(j)=lim_{j+\mathrm{}}s_2(j)=3e_044.3906`$ and phase $`<2>`$ appears for

$$\mu _32\mu _2<23e_04<\mu _3+4\mu _2<8(\mathrm{phase}<2>)$$
(33)
On the other hand, one cannot rule out the possibility that $`sup_{j3}s_2(j)`$ lie slightly above and this would leave a tiny window for an additional phase. However, the existence of phase $`<2>`$ is unquestionable.

Finally, phase $`<\mathrm{}>`$, whose ground state is that of the periodic spin 1 chain, shows up when, for each $`j`$, $`ϵ(j)<ϵ(\mathrm{})\stackrel{def}{=}lim_j\mathrm{}ϵ(j)`$. Since $`ϵ(\mathrm{})=e_0+\mu _3`$, this means

$`e_0+\mu _3<0e_0+\mu _3<(\mu _34\mu _2)/2`$
$`e_0+\mu _3<s_0(j)4\mu _2(j2)`$
We already know that $`s_0(j)`$ is minimal at $`j=2`$, so the third condition amounts to $`e_0+\mu _3+4\mu _2<s_0(2)=42e_0`$ which, by itself, implies the second inequality. Hence

$$e_0+\mu _3<0\mu _3+4\mu _2<43e_0(\mathrm{phase}<\mathrm{}>)$$
(34)
are the necessary and sufficient conditions that guarantee the appearance of phase $`<\mathrm{}>`$. Appendix B completes the proof: the ground state is that of the periodic spin 1 chain because, under conditions (34), local variations around the sector $`N^{(1)}=N`$ only lead to an increase in energy.

Under the foregoing assumption on the upper limit of sequence $`s_2(j)`$ there is no room for other phases because inequalities (31)-(34), with their separating lines, fill the whole $`(\mu _2,\mu _3)`$ plane. The ground state energy per site is $`ϵ(0)=0`$ (phase $`<0>`$), $`ϵ(1)=(\mu _34\mu _2)/2`$ (phase $`<1>`$), $`ϵ(2)=(4+2\mu _34\mu _2)/3`$ (phase $`<2>`$) and $`ϵ(\mathrm{})=e_0+\mu _3`$ (phase $`<\mathrm{}>`$). It shows first derivative discontinuities at the boundaries.

Here are some general features of the four phases. Define the total spin

$$𝐒_{\mathrm{tot}}=\underset{k=1}{\overset{N}{}}𝐒_k𝐒_{\mathrm{tot}}^2=S_{\mathrm{tot}}(S_{\mathrm{tot}}+1)$$

In phase $`<\mathrm{}>`$ the ground state is simply that of the periodic biquadratic spin 1 chain. Supposing $`N`$ even, it is a global singlet and, it was conjectured in , its degeneracy should be 2. Phase $`<0>`$ has certainly a unique ground state and of course $`S_{\mathrm{tot}}=0`$. As to phase $`<2>`$, the ground state is, again, a tensor product of local singlets, hence a global singlet, $`S_{\mathrm{tot}}=0`$. In fact, it is represented by the sequence $`|\mathrm{},s,t,t,s,t,t,s,t,t,s,\mathrm{}>`$ where neighboring triplets $`|t_k,t_{k+1}>`$ are locked into the singlet ground state of $`(𝐒_k𝐒_{k+1})^2`$. Supposing $`N=0`$ (mod 3) to avoid problems with AFM seams, the ground state is threefold degenerate: rung singlets sit on rungs labelled $`k`$ (mod 3), with the freedom of choice $`k=0,1,2`$. It clearly spontaneously breaks translational invariance. Finally, phase $`<1>`$, described by the sequence $`|\mathrm{},t,s,t,s,t,s,\mathrm{}>`$ is rather different because nothing fixes the state of each isolated triplet resulting in a huge degeneracy, $`23^{N/2}`$. Not only is translational invariance spontaneously broken, but one is dealing with $`N/2`$ effectively noninteracting triplets that can combine in a “ferrimagnetic” state $`S_{\mathrm{tot}}=N/2`$, or combine in local pairs yielding $`S_{\mathrm{tot}}=0`$ (these are only two of the many possibilities). In other words, the ground state is not necessarily an eigenstate of $`𝐒_{\mathrm{tot}}`$.

## V Excitations

The four phases display a rich variety of excitations. Most of them, especially in the fragmented phases $`<0>`$, $`<1>`$ and $`<2>`$ can easily be determined resorting to (26), therefore only phase $`<\mathrm{}>`$ will be extensively treated in the following. Appendix B gives a complete discussion of how, in phase $`<\mathrm{}>`$, “local” perturbations of the biquadratic ground state can only lead to an increase of energy.

A first kind of excitations, within the sector $`N^{(1)}=N`$, are those of the biquadratic chain itself. Supposing $`N`$ even, they exsist in even number and have a gap (see Appendix A for a more exhaustive discussion)

$$\mathrm{\Delta }E_{\mathrm{gap}}0.173179$$

A second kind of excitation, called TSST (triplet-to-singlet spin flip) in , is obtained by introducing one singlet, sector $`N^{(1)}=N1`$. There is $`N`$ ways to do so and the eigenvalue is $`N`$-fold degenerate. This implies that linear superpositions of such states produce eigenstates of the shift operator, all with the same energy. As a matter of fact, dispersionless excitations have already been found in akin ladders . The energy difference is, see (26)

$`\mathrm{\Delta }E(N)=E_0^{(f)}(N1;1)E_0^{(p)}(N;1)\mu _34\mu _2`$
$`\mathrm{\Delta }E=\underset{N\mathrm{}}{lim}\mathrm{\Delta }E(N)=e^{(s,)}e_0\mu _34\mu _2`$
From conditions (34) it follows that $`\mathrm{\Delta }E>2e_0+4+e^{(s,)}0.1479`$ confirming that the energy can only be increased by fragmentation. At the same time, that numerical value shows that, at least near the boundary lines, the energy scale is comparable, actually slightly smaller, than $`\mathrm{\Delta }E_{\mathrm{gap}}`$. Therefore fragmentation may be relevant to the low energy physics of the ladder. Despite what might seem, such excitations depend on two degrees of freedom. In fact, as discussed in Appendix A, the ground state of the fragment of triplets, i.e. the ground state of the open biquadratic chain with $`N1`$ (odd) sites, is only the lowest in a continuous band. This adds a second degree of freedom to the singlet’s position. Therefore, if $`n`$ is the singlet position

$$\mathrm{\Delta }E(\alpha ,n)=ϵ(\alpha )ϵ(\pi )+e^{(s,)}e_0\mu _34\mu _2\alpha (0,\pi )$$

Here $`ϵ(\alpha )ϵ(\pi )`$, always positive, measures the excitation energy of the single kink in the open spin chain and vanishes at $`\alpha \pi `$, see (A10). The $`n`$-dependence is, of course, trivial. Nonetheless, it is at least plausible that under a small variation of coupling constants in (1), for instance a different relative weight between $`I^{(1)}`$ and $`I^{(3)}`$, or $`I^{(4)}`$ and $`I^{(6)}`$ interactions, $`\mathrm{\Delta }E`$ might acquire a genuine two-parameter form. Since the triplets fragment is presumably locked into a spin 1 state (see Appendix A), $`S_{\mathrm{tot}}=1`$ for such states. Triplet-singlet excitations have been found in similar ladders, but they arise through a different mechanism .

When two rung singlets are introduced ($`N^{(1)}=N2`$), their energy becomes position dependent. If they sit on rungs $`n_1,n_2`$ and $`d=n_2n_11`$, then from (26)

$$\mathrm{\Delta }E(N;n_1,n_2)=E_0^{(f)}(d1;1)+E_0^{(f)}(Nd1;1)E_0^{(p)}(N;1)2\mu _38\mu _2+4\mu _2\delta _{d,1}$$

If $`N\mathrm{}`$, keeping $`n_1`$, $`n_2`$ fixed ($`p(d)`$ is the parity of $`d`$)

$$\mathrm{\Delta }E(d)=\{\begin{array}{cc}s_0(d1)2e_0+e^{(s,p(d1))}2\mu _38\mu _2\hfill & \hfill (d>2)\\ 3e_0+e^{(s,)}2\mu _38\mu _2\hfill & \hfill (d=2)\\ 2e_0+e^{(s,+)}2\mu _34\mu _2\hfill & \hfill (d=1)\end{array}$$
(35)
Notice that all these excitation energies are exact. It is easy to see that $`\mathrm{\Delta }E(d)>0`$ always. It represents a sort of “static interaction energy” between singlets, whose distance dependence is governed by $`s_0(d)`$. The open chain surface energy is different for even and odd lengths, so $`s_0(d)`$ has a uniform $`d`$-dependence only if the parity of $`d`$ is fixed. When $`d`$ is even, $`\mathrm{\Delta }E(d)`$ uniformly decreases (see Table II) from a maximum $`\mathrm{\Delta }E(2)`$ to a minimum $`lim_d\mathrm{}\mathrm{\Delta }E(d)=2e_0+2e^{(s,)}2\mu _38\mu _2`$. When $`d`$ is odd, the behavior is certainly uniform for $`d3`$, because $`\mathrm{\Delta }E(d)`$ increases from $`\mathrm{\Delta }E(3)`$ to a maximum $`lim_d\mathrm{}\mathrm{\Delta }E(d)=2e^{(s,+)}2e_02\mu _38\mu _2`$. Still, $`\mathrm{\Delta }E(1)`$ is not necessarily lower or higher than $`\mathrm{\Delta }E(3)`$, since

$$\mathrm{\Delta }E(3)\mathrm{\Delta }E(1)=42e_04\mu _2$$

whose sign is left undetermined from conditions (34). The short range behavior can be either repulsive or attractive.

A third possible kind of excitations, named $`n`$-TSSF in , is produced by the insertion of a block of $`m`$ singlets, represented by $`|\mathrm{},t,t,t,s,s,s,s,t,t,t,t,\mathrm{}>`$. Now, from (26), supposing $`N`$ even as always

$`\mathrm{\Delta }E(N;m)=E_0^{(f)}(Nm;1)m\mu _34\mu _2E_0^{(p)}(N;1)`$
$`\mathrm{\Delta }E(m)=\underset{N\mathrm{}}{lim}\mathrm{\Delta }E(N;m)=(m1)(e_0+\mu _3)+e^{(s,p(m))}e_0\mu _34\mu _2`$
which is positive under conditions (34). At $`e_0+\mu _3=0`$ these perturbations determine the instability versus phase $`<0>`$.

## VI Other values of $`\theta `$

It is easy to see that phases $`<0>`$, $`<1>`$ and $`<\mathrm{}>`$ will be present no matter what value $`\theta `$ takes in (19). In this general situation, (26) will formally be the same but now with $`E_0^{(f)}(N_j^{(1)};1;\theta )`$ and $`E_0^{(p)}(N;1;\theta )`$, the energies of the spin 1 chain (5) with arbitrary $`\theta `$. The proof of section 4 goes through unchanged. One has to find the minimum of

$$ϵ(j;\theta )=\frac{E_0^{(f)}(j;1;\theta )+j\mu _34\mu _2}{j+1}ϵ(0;\theta )=0$$

The conditions for phase $`<0>`$ amount to

$$4\mu _2<s_0(j)+j(e_0(\theta )+\mu _3)(j1)s_0(j)\stackrel{def}{=}E_0^{(f)}(j;1;\theta )e_0(\theta )j$$
(36)
Notice that $`s_0(j)`$ is bounded. Set

$$s_0(j_1)=\underset{j1}{inf}s_0(j)$$

Of course $`j_1`$ might be $`+\mathrm{}`$. In this case, since $`lim_j\mathrm{}s_0(j)=e^{(s,\pm )}`$, the two possible surface energies, one has $`s_0(j_1)=\mathrm{min}\{e^{(s,+)},e^{(s,)}\}`$. At any rate, $`s_0(j_1)`$ is finite. A necessary condition required by (36) is $`e_0(\theta )+\mu _3>0`$, but since one does not know the exact value $`j_1`$ one can only give sufficient conditions for the existence of $`<0>`$, namely

$`e_0(\theta )+\mu _3>0(\mathrm{phase}<0>)`$
$`4\mu _2<\underset{j1}{inf}s_0(j)+\underset{j1}{inf}j(e_0(\theta )+\mu _3)=s_0(j_1)+e_0(\theta )+\mu _3`$
which can always be simultaneously satisfied by suitable values of $`(\mu _2,\mu _3)`$.

Likewise, for phase $`<\mathrm{}>`$, the condition $`ϵ(j)>e_0(\theta )+\mu _3`$, $`(j0)`$, translates into $`e_0(\theta )+\mu _3<0`$ and $`e_0(\theta )+\mu _3+4\mu _2<s_0(j)`$, $`(j1)`$, which can both be fulfilled taking

$$e_0(\theta )+\mu _3<0e_0(\theta )+\mu _3+4\mu _2<s_0(j_1)(\mathrm{phase}<\mathrm{}>)$$

These conditions are necessary and sufficient, and are compatible.

Finally, the inequalities for $`<1>`$ are rewitten

$$\mu _34\mu _2<0\mu _3+4\mu _2>\frac{2E_0^{(f)}(j;1;\theta )}{j1}\stackrel{def}{=}s_1(j)j2$$

Sequence $`s_1(j)`$ is also bounded. Set $`s_1(j_2)=sup_{j2}s_1(j)`$. The ensuing necessary and sufficient conditions are

$$\mu _34\mu _2<0\mu _3+4\mu _2>s_1(j_2)(\mathrm{phase}<1>)$$

On the contrary, it is in general impossible to draw conclusions on the existence of other phases. For example, phase $`<2>`$ would be present if it were possible to fulfill simultaneously

$$4\mu _22\mu _3>E_0^{(f)}(2;1;\theta )\mu _3+4\mu _2<2E_0^{(f)}(2;1;\theta )\mu _3+4\mu _2>s_2(j)$$
(37)
$$s_2(j)\stackrel{def}{=}\left((j+1)E_0^{(f)}(2;1;\theta )3E_0^{(f)}(j;1;\theta )\right)/(j2)(j3)$$

Notice that $`s_2(j)`$ is also bounded. If we set $`s_2(j_3)=sup_{j3}s_2(j)`$, the second and the third inequality in (37) are compatible if and only if

$$s_2(j_2)<2E_0^{(f)}(2;1;\theta )$$
(38)
At least for $`\theta =0`$, $`e_0(\theta )`$ has been determined to a great accuracy and one can attempt to estimate whether (38) holds. It is known that

$$e_0(\theta =0)1.401484$$

On the other hand, not many data seem to have been published for $`E_0^{(f)}(j;1;0)`$ even at small $`j`$. Diagonalization of (5), with free boundaries, can easily be carried out numerically up to 7 sites (as a test, I diagonalized the periodic chain as well and compared the results with those published in ). It is sufficient to examine the sector $`S_{tot}^z=0`$ because, owing to $`SU(2)`$-invariance, all possible eigenvalues are bound to appear there. Now, $`E_0^{(f)}(2;1;0)=2`$, while the sequence $`\{s_2(j)\}_{j=3}^7`$ is found to have the approximate values $`\{1,1.9606,1.8302,2.0277,1.9807\}`$. Furthermore

$$\underset{j\mathrm{}}{lim}s_2(j)=23e_02.20446$$

It is of course impossible to draw a rigorous conclusion from these results, but it looks extremely likely that inequality (38) is true and therefore phase $`<2>`$ is present also for $`\theta =0`$.

## VII Discussion

It is useful to compare the ladders considered here with those studied in previous papers. To shorten notation, I will denote by $`|\underset{¯}{0}>_{<x>}`$ the ground state of phase $`<x>`$, or one of them if it is degenerate. In the work of Niggeman et al. similar methods were employed but for different systems, namely the mixed Heisenberg chains. Perhaps the most closely related ladder is that of Xian , which is (19) for $`\theta =0`$ and $`\mu _2=0`$. Perturbations of this ladder where considered in . Xian finds only two phases, $`<0>`$ and $`<\mathrm{}>`$ in the present notation, but, since $`\theta =0`$, his ground state $`|\underset{¯}{0}>_{<\mathrm{}>}`$ is that of the spin 1 Heisenberg chain. The absence of phases $`<1>`$ and $`<2>`$ can be understood when one notices that even for the case considered in this paper, $`\theta =\pi /2`$, phases $`<1>`$ and $`<2>`$ would be missing without the rung-rung interaction $`I_{k,k+1}^{(5)}`$, as can be seen by setting $`\mu _2=0`$ in (32) and (33).

The ground state of a wide class of $`SU(2)`$-invariant ladders has the matrix-product (MP) form . Such states can be translationally invariant or dimerized

$`|\psi _0^{(\mathrm{inv})}(u)>`$ $`=`$ $`\mathrm{Tr}{\displaystyle \underset{n=1}{\overset{N}{}}}g_n(u)|\psi _0^{(\mathrm{dim})}(u_1,u_2)>=\mathrm{Tr}{\displaystyle \underset{n=1}{\overset{N/2}{}}}g_{2n1}(u_1)g_{2n}(u_2)`$
$`g_n(u)`$ $`=`$ $`\left[\begin{array}{cc}u|s>_n+|0>_n& \sqrt{2}|1>_n\\ \sqrt{2}|1>_n& u|s>_n|0>_n\end{array}\right]`$
For models with translationally invariant MP ground states, $`u=0`$ and $`u=\mathrm{}`$ are the only points which have a significant overlapping with the ladders presented here. At $`u=0`$ the MP state is made up of rung triplets and is, effectively, the ground state of the AKLT spin 1 chain. That is what one gets for (19) by setting $`\mathrm{tan}\theta =1/3`$ and keeping $`\mu _1`$, $`\mu _2`$ small enough. Now, $`|\underset{¯}{0}>_{\mathrm{}}`$ is also made up of triplets, but it is that of the biquadratic spin 1 chain, hence a different kind. Furthermore, $`|\underset{¯}{0}>_{<0>}`$, $`|\underset{¯}{0}>_{<1>}`$ and $`|\underset{¯}{0}>_{<2>}`$ all contain rung singlets and are certainly not $`|\psi _0^{(\mathrm{inv})}(0)>`$. Conversely, after suitable normalization, the limit $`|\psi _0^{(\mathrm{inv})}(\mathrm{})>`$ is made up entirely of rung singlets. There is only one such state so it must coincide with $`|\underset{¯}{0}>_{<0>}`$. Of course excitations may differ according to the detailed form of the hamiltonian. At any rate, $`|\underset{¯}{0}>_{<1>}`$ and $`|\underset{¯}{0}>_{<2>}`$ break translational invariance so they can never be of the form $`|\psi _0^{(\mathrm{inv})}(u)>`$ for any $`u`$. For the same reason, $`|\underset{¯}{0}>_{<2>}`$, which is invariant under a three-rung translation, can never be of the form $`|\psi _0^{(\mathrm{dim})}(u_1,u_2)>`$ either, since the latter is invariant under a two-rung translation. But, within the large lowest energy eigenspace of phase $`<1>`$, at least one vector is in MP form. To show it, notice that at finite, non-vanishing values of $`u_1`$, $`u_2`$, $`|\psi _0^{(\mathrm{dim})}(u_1,u_2)>`$ is a linear combination necessarily containig kets with all triplets and the ket with all singlets. The only way to reproduce $`|\underset{¯}{0}>_{<1>}`$ is to set $`u_1=0`$ and to take $`u_2\mathrm{}`$ after proper normalization of $`g_{2n}(u_2)`$. The outcome is a linear combination of kets which have singlets on even rungs and triplets on odd rungs, exactly like $`|\underset{¯}{0}>_{<1>}`$. It should be observed though the the MP approach only in few cases allow to find the whole spectrum, as it is instead possible from BA for hamiltonian (1).

## Acknowledgements

I am grateful to M.Raciti and F.Riva for useful discussions.

## A The biquadratic spin 1 chain

The purely biquadratic spin 1 chain is integrable for periodic  and free  boundary conditions. The definition of the relevant elliptic parameters differs in the two cases, as treated in the literature. For the sake of readability, a Landen transformation  has been applied to the results of , in order to make notations compatible.

Define an elliptic modulus from the relation

$$\frac{K^{}(k)}{K(k)}=\frac{1}{\pi }\mathrm{ln}(1/q)q=\frac{3\sqrt{5}}{2}$$

where $`K(k)`$ and $`K^{}(k)`$ are the elliptic integrals of first and second kind. The ground state energy, which is the same in the two cases, is then

$$e_0=1\frac{\sqrt{5}}{2}\left(1+4\underset{n=1}{\overset{+\mathrm{}}{}}\frac{q^{2n}}{1+q^{2n}}\right)2.796863\mathrm{}$$
(A1)
For the periodic case, energy and momentum of the excitations are given, in the limit $`N\mathrm{}`$, by

$`\mathrm{\Delta }E={\displaystyle \underset{i=1}{\overset{2\nu }{}}}\stackrel{~}{ϵ}(p_i)\mathrm{\Delta }P={\displaystyle \underset{i=1}{\overset{2\nu }{}}}p_i`$ (A2)
$`\stackrel{~}{ϵ}(p)={\displaystyle \frac{\sqrt{5}}{\pi }}K(k)\sqrt{k^2+k^2\mathrm{sin}p}k^2+k^2=1`$ (A3)
There is a gap in the spectrum

$$\mathrm{\Delta }E_{\mathrm{gap}}=2\stackrel{~}{ϵ}(0)=2\frac{\sqrt{5}}{\pi }K(k)k^{}=\sqrt{5}\underset{n=1}{\overset{+\mathrm{}}{}}(\frac{1q^n}{1+q^n})^20.173178\mathrm{}$$
(A4)
The free boundary case has been solved by noticing that the spectrum is the same, up to degeneracies, as that of the $`XXZ`$ spin 1/2 chain with a boundary field

$`H_{XXZ}={\displaystyle \frac{1}{2}}{\displaystyle \underset{k=1}{\overset{N1}{}}}(\sigma _k^x\sigma _{k+1}^x+\sigma _k^y\sigma _{k+1}^y\mathrm{cosh}\gamma \sigma _k^z\sigma _{k+1}^z)+{\displaystyle \frac{\mathrm{sinh}\gamma }{2}}(\sigma _1^z\sigma _N^z)`$ (A5)
$`E_{\mathrm{bQ}}=E_{XXZ}{\displaystyle \frac{7}{4}}(N1)q=e^\gamma `$ (A6)
The mapping, valid for any $`N`$, works because both hamiltonians can be written as sums over generators of the same Temperley-Lieb algebra . Consequently, ground state energies of (A5) are for any $`N`$ identical, up to a shift, to ground state energies of the for biquadratic chain with free boundaries. In turn, (A5) has been solved by coordinate Bethe-ansatz , so eigenvalues are found from solutions of a set of coupled trascendental equations

$`{\displaystyle \frac{1}{\pi }}\mathrm{\Theta }(\alpha _j;{\displaystyle \frac{\gamma }{2}}){\displaystyle \frac{1}{2\pi N}}{\displaystyle \underset{k=1,kj}{\overset{n}{}}}\left(\mathrm{\Theta }(\alpha _j\alpha _k;\gamma )+\mathrm{\Theta }(\alpha _j+\alpha _k;\gamma )\right)={\displaystyle \frac{I_j}{N}}j=1\mathrm{}n`$ (A7)
$`\mathrm{\Theta }(\alpha ;x)\stackrel{def}{=}i\mathrm{ln}\left[{\displaystyle \frac{\mathrm{sinh}(x+\frac{i\alpha }{2})}{\mathrm{sinh}(x\frac{i\alpha }{2})}}\right]=2\mathrm{arctan}(\mathrm{tan}{\displaystyle \frac{\alpha }{2}}\mathrm{coth}x)`$ (A8)
$`E={\displaystyle \frac{1}{2}}(N1)\mathrm{cosh}\gamma 2\mathrm{sinh}\gamma {\displaystyle \underset{j=1}{\overset{n}{}}}\mathrm{\Theta }^{}(\alpha _j;{\displaystyle \frac{\gamma }{2}})`$ (A9)
The function $`\mathrm{\Theta }(\alpha ;x)`$ is defined to be continuous for real $`\alpha `$. The $`\{I_j\}`$ in (A7) are positive integers . The ground state belongs to the sector $`n=N/2`$ ($`N`$ even) or $`n=(N1)/2`$ ($`N`$ odd). In both cases, in (A7), $`I_j=j`$, $`j=1,2\mathrm{}n`$. Data in Table I have been obtained by numerically solving (A7) with this choice of integers.

Excitations are, in general, gapful (no dispersion relation can be written here because linear momentum is not conserved).

$`\mathrm{\Delta }E={\displaystyle \underset{i=1}{\overset{2\nu }{}}}ϵ(\alpha _i)ϵ(\alpha )=2\mathrm{sinh}\gamma {\displaystyle \frac{K(k)}{\pi }}\mathrm{dn}({\displaystyle \frac{K(k)\alpha }{\pi }};k)\alpha (0,\pi )`$
$`\mathrm{\Delta }E_{\mathrm{gap}}=2ϵ(\pi )=\sqrt{5}{\displaystyle \underset{n=1}{\overset{+\mathrm{}}{}}}\left({\displaystyle \frac{1q^n}{1+q^n}}\right)^2`$
as in (A4). When $`N`$ is odd, though,the ground state is at the bottom of a one-paramenter, continuous, gapless (in the $`N\mathrm{}`$ limit) band of eigenvalues . Within this band

$$\mathrm{\Delta }E(\alpha )=ϵ(\alpha )ϵ(\pi )\alpha (0,\pi )$$
(A10)
This may be interpreted by saying that the ground state at $`N`$ odd is not the “vacuum”, but it contains one particle (kink) which can take up a whole band of dynamical states.

Surface energies for open antiferromagnetic chains differ, in general, when the limit $`N\mathrm{}`$ is taken for $`N`$ even $`(e^{(s,+)})`$ or $`N`$ odd $`(e^{(s,)})`$. They are defined by

$$E_0(N)=e_0N+e^{(s,\pm )}+o(1)(N\mathrm{})$$
(A11)
and, for the case at hand, they can be computed exactly from (A7). For the biquadratic chain, one finds

$`e^{(s,+)}=1+2\sqrt{5}{\displaystyle \underset{n=1}{\overset{+\mathrm{}}{}}}{\displaystyle \frac{q^{2n}q^{4n}}{1+q^{4n}}}1.6550092`$ (A12)
$`e^{(s,)}=1+{\displaystyle \frac{\sqrt{5}}{2}}\left(1+4{\displaystyle \underset{n=1}{\overset{+\mathrm{}}{}}}{\displaystyle \frac{q^{2n}q^{4n}}{1+q^{4n}}}{\displaystyle \underset{n=0}{\overset{+\mathrm{}}{}}}{\displaystyle \frac{4q^{2n+1}}{1+q^{4n+2}}}\right)1.7415986`$ (A13)
## B Ground state proof for phase $`<\mathrm{}>`$

It has to be proven that, within the boundaries of region (34), the ladder ground state indeed belongs to the sector $`N^{(1)}=N`$, therefore it is just the ground state of (5) at $`\theta =\pi /2`$. Here it will be shown that it is the lowest energy state within the class which encompasses the sectors $`\{N_j^{(1)},N_j^{(0)}\}_{j=1}^n`$ where $`\{N_j^{(0)}\}_{j=1}^n`$ and $`\{N^{(1)}\}_{j=1}^{n1}`$ are arbitrarily large but kept finite as $`N\mathrm{}`$. In other words, only one triplet fragment, $`N_n^{(1)}`$ has a diverging size in the thermodynamic limit, as dictated by the analysis of section 4. It will be assumed that $`inf_{j2}s_0(j)=s_0(2)`$.

From (26)

$$\mathrm{\Delta }E(N)=\underset{j=1}{\overset{n1}{}}E_0^{(f)}(N_j^{(1)};1)+E_0^{(f)}(N_n^{(1)};1)+\mu _3N^{(1)}4n\mu _2(E_0^{(p)}(N;1)+\mu _3N)$$

When $`N\mathrm{}`$, setting $`\mathrm{\Delta }E=lim_N\mathrm{}\mathrm{\Delta }E(N)`$

$$\mathrm{\Delta }E=\underset{j=1}{\overset{n1}{}}E_0^{(f)}(N_j^{(1)};1)+e_0N_j^{(1)}+e^{(s,p(N_n^{(1)}))}\mu _3N^{(0)}4n\mu _2e_0N$$

Since $`N_n^{(1)}=NN^{(0)}_{j=1}^{n1}N_j^{(1)}`$ and $`e^{(s)}e^{(s,+)}`$

$$\mathrm{\Delta }E\underset{j=1}{\overset{n1}{}}\left(E_0^{(f)}(N_j^{(1)};1)e_0N_j^{(1)}\right)(e_0+\mu _3)N^{(0)}+e^{(s,+)}4n\mu _2$$
(B1)
The bracketed term is $`s_0(N_j^{(1)})`$. Actually $`s_0(j)`$ has been defined for $`j2`$, whereas in (B1) $`N_j^{(1)}`$ can be 1 for some $`j`$. The definition of $`s_0(j)`$, though, makes sense for $`j=1`$, too. In that case $`s_0(1)=e_0>s_0(2)`$, so it is also true that $`inf_{j1}s_0(j)=s_0(2)`$. Then

$$\mathrm{\Delta }E(n1)s_0(2)+e^{(s,+)}(e_0+\mu _3)N^{(0)}4n\mu _2>ns_0(2)(e_0+\mu _3)N^{(0)}4n\mu _2$$

because $`e^{(s,+)}>s_0(2)`$. Next, notice that

$$N^{(0)}n$$

because to create a new fragment at least one singlet must be added. So, setting $`N^{(0)}=n+\mathrm{\Delta }N^{(0)}`$,

$$\mathrm{\Delta }E>(e_0+\mu _3)\mathrm{\Delta }N^{(0)}+n(s_0(2)e_0\mu _34\mu _2)$$

which is positive due to inequalities (34).


format: text

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# The X-ray emission from Nova V382 Velorum: I. The hard component observed with BeppoSAX

## 1 Introduction

Nova Velorum 1999 (V382 Vel) was discovered in outburst on 1999 May 22 (Williams & Gilmore 1999). It was the second brightest nova of this half of the century (V=2.6; Seargent & Pearce 1999) and a “O-Ne-Mg nova” (Shore et al. 1999a,b). In terms of time to decay from visual maximum by 2 and 3 mag (see Della Valle & Livio 1995) it was a “fast” nova, with t2= 6 d, t3=10 d (Della Valle et al. 1999). The peak ejection velocity vej inferred from the emission lines was v$`{}_{ej}{}^{}`$4000 km s-1 (Shore et al. 1999a). The estimated distance is 2 kpc (Della Valle et al. 1999).

The nova was declared a Target of Opportunity by the BeppoSAX Mission Scientist. The BeppoSAX X-ray satellite carries instruments that cover the energy range 0.1-300 keV. We present results from the coalined Low-Energy Concentrator Spectrometer (LECS; 0.1–10 keV; Parmar et al. 1997), the Medium-Energy Concentrator Spectrometer (MECS; 1.8–10 keV; Boella et al. 1997), and the Phoswich Detection System (PDS; 15–300 keV; Frontera et al. 1991). The LECS and MECS consist of grazing incidence telescopes with imaging gas scintillation proportional counters in their focal planes. The non-imaging PDS consists of four independent units arranged in pairs each having a separate collimator, alternatively rocked on- and off-source during the observation.

Classical and recurrent novae are expected to emit X-rays in outburst via three different mechanisms. Luminous “supersoft” X-ray emission of the central source is thought to indicate that the WD is still burning hyrogen in a shell (e.g. V1974 Cyg, Krautter et al. 1986, or N LMC 1995, Orio & Greiner 1999). This is important because if not all the accreted envelope is ejected the WD mass increases after repeated outbursts.

Shocks are not the main mechanism of nova outbursts: usually the mass outflow is not due to a “detonation” but to a radiatively driven super-wind (Bath & Shaviv 1976). However, shocks on a small scale, due to complex phenomena in the nova wind or in the interaction between the ejecta and the circumstellar medium, are likely to be frequent. The recurrent nova RS Oph, novae V838 Her (N Her 1991), V351 Pup (N Pup 1991), V1974 Cyg (N Cyg 1992) and probably LMC 1992 were hard X-ray sources shortly after the outburst. Thermal bremsstrahlung models with temperature in the range 0.5-20 keV and luminosity 1033-34 erg s-1 fit the data. A list of references includes Mason et al. (1987), Lloyd et al. (1992), Orio et al. (1996), Balman et al. (1998) and Orio et al. (2000). This information is largely based on ROSAT data, and only in the energy range 0.2-2.4 keV. Only V838 Her was observed as early as 9 days after maximum. There are indications that the plasma temperature might have been much higher than the ROSAT range (e.g. Lloyd et al. 1992).

A third mechanism of X-ray emission is due to Compton degradation of radioactive decay, particularly of 22Na and 26Al (Starrfield et al. 1992; Livio et al. 1992; Pistinner et al. 1994). In the range 6-45 keV Compton degradation might produce significant X-ray flux. Livio et al. (1992) argued that in this energy band X-rays emission is expected to be significant approximately two months after the outburst. However, the time for production of X-ray flux is inversely proportional to vej and was calculated only for v$`{}_{ej}{}^{}`$1000 km s-1, lower than for V382 Vel. Therefore we do not rule out that this mechanism may be relevant at an earlier epoch. Gamma ray observations of novae have not yielded very constraining upper limits so far (see Iyudin et al. 1995 and Wanajo et al. 1999). The expected gamma ray luminosity can be as high as 1035 erg s-1 and the derived X-ray luminosity is at least two orders of magnitude lower. At the average distance of a galactic nova it may still be detected with BeppoSAX. Regardless of vej and the related time scale for the emission, the X-ray flux would be higher in the PSD energy range than in the band covered by the MECS and LECS (see Livio et al. 1992).

In this paper we focus on the evolution of the hard X-ray emission (range 0.8-60 keV). No other classical nova had ever been observed immediately after maximum in such a broad energy range. We analyse the supersoft X-ray emission (below 0.8 keV) and the related white dwarf atmospheric model in a forthcoming Paper II.

## 2 The observations

V382 Vel was observed for the first time with BeppoSAX 15 days after the optical maximum, on 1999 June 7-8 for 42.5 ks with the two MECS, for 13.5 ks with the LECS, for 23.3 ks with the PDS. The nova was then observed a second time on 1999 November 23 for 25.9 ks with the MECS, 12.4 ks with the LECS, 12.4 ks with the PDS. Good data were selected from intervals when the elevation angle above the Earth’s limb was $`>`$$`4^{}`$ and when the instrument configurations were nominal, using the SAXDAS 2.0.0 data analysis package. The standard PDS collimator dwell time of 96 s for each on- and off-source position was used together with a rocking angle 210′. LECS and MECS data were extracted centered on the position of V382 Vel using radii of 8′ and 4′, respectively. The background subtraction for the imaging instruments was performed using standard files (1997 releases), but is not critical because the nova turned out to be a bright source. The background subtraction for the PDS was obtained during intervals when the collimator was offset from the source.

In June 1999 the nova was detected with a count rate 0.1537$`\pm `$0.0020 cts s-1 and 0.0620$`\pm `$0.0026 cts s -1 in the MECS and LECS, respectively (Orio et al. 1999a). At higher energies the 2$`\sigma `$ upper limits obtained with the PDS were 0.0480 cts s-1 in the 15-30 keV band and 0.0740 cts s-1 in the 15-60 keV band. In the second BeppoSAX observation the count rate measured with the LECS was extremely high, 3.4860$`\pm `$0.0021 cts s-1, due to the emergence of the central supersoft X-ray source (Orio et al. 1999b). In the range 0.8-10.0 keV the count rate was only 0.1030$`\pm `$0.0038. As we mentioned in the introduction, in this paper we discuss the evolution of the hard X-ray emission, the only component detected with the MECS, with a count rate 0.0454$`\pm `$0.0015 cts s-1 (more than a factor 3 lower than in June). Even in November 2001 there was no PDS detection with 2$`\sigma `$ upper limit 0.0800 cts s-1 in the 15-50 keV range.

For both observations we examined the possibility of variable X-ray flux. With Kolmorogov-Smirnov tests we found that the flux in the MECS is not variable by more than 15% at the 80% confidence level in the first observation, and by not more than 40% in the second observation. These results are within the statistical fluctuations and do not imply significant variability.

## 3 Spectral analysis and interpretation

We translated the PDS measurements into upper limits to the flux assuming a power law spectrum with photon index 2.1 (this result is not critically model dependent). The 2$`\sigma `$ upper limits obtained are: F$`{}_{x}{}^{}<`$ 6.7 $`\times `$10-12 erg cm-2 s-1 at 15-60 keV in June 1999, F$`{}_{x}{}^{}<`$ 4.2 $`\times `$10-12 erg cm-2 s-1 in the 15-50 keV band in November 1999. Ögelman et al. (1987) observed three novae with EXOSAT 3 to 7 months post-maximum: the upper limits for the flux obtained with the medium energy (ME) experiment at 6-50 keV were of the order of 10-11 erg cm-2. Our BeppoSAX upper limits are lower than the flux measured in the MECS (regardless of the model assumed for the emission, see below), so we exclude radioactive decay as the main mechanism of emission, because we would measure a lower X-ray flux in the LECS-MECS range than at 16-45 keV with the PDS (see section 1 and Livio et al. 1992). Lacking both a detailed spectral resolution and models of the evolving nebula predicting its X-ray luminosity, the observed X-ray flux of novae up to now has been fitted with thermal plasma models with a foreground absorbing column (Lloyd 1992; Balman et al. 1998). In Table 1 and 2 we show the results of different spectral fits with models available in the XSPEC standard analysis package (Arnaud 1996). We fitted thermal models with and without ionization equilibrium and a power law model for comparison. We note that the latter describes the data less adequately, consistently with the belief that the X-ray emission is due to shocks. The thermal equilibrium model modified for low energy absorption, mekal, is included to compare the data with Mukai and Ishida (2001) and with observations of V838 Her and V1974 Cyg. vmekal is used to test the effect of varying single element abundances. The non-equilibrium model nei is included to test departures from ionization equilibrium. These may be expected when heating (arising from shocks) and subsequent cooling processes operate on a shorter timescale than the ionization/recombination times of individual ions. At the energy range we are studying hydrogen is fully ionized and in ionization equilibrium (see formula 1e of Rossi et al., 1997, for the recombination time), however the metals might be far from equilibrium. nei is a constant temperature and single ionization parameter model; it is useful in characterizing the spectrum although it is not physically detailed. More detailed non-equilibrium models available in XSPEC are not specifically suited to the physics of nova shells. We find that the thermal models yield remarkably similar results, so they are not well constrained by the data.

The first observation is adequately modeled by a thermal plasma at a temperature kT$``$6 keV. We compare this with kT$``$10 keV obtained by Mukai & Ishida (2001) at day 17 post-outburst. These authors found that the plasma temperature cooled again in four subsequent observations done with RossiXTE. The models in Table 1 also indicate unabsorbed luminosity a few 1034 erg s-1 (assuming a distance 2 kpc) and N(H)=0.6-2.7 $`\times `$ 1023 cm-2 s-1, which is unusually high. Mukai & Ishida (2001) derived a similar N(H) value at day 17 and found that later the intrinsic absorption decreased. In our bandpass the absorption is mainly due to photoelectric opacity of carbon and oxygen (Morrison & MacCammon 1983). In the direction of the nova the column density of neutral hydrogen is estimated to be 3.7 $`\times `$ 1021 cm-2 (Dickey & Lockman 1990). Platais et al. (2000) obtained a reddening consistent with N(H)$``$2.5 $`\times 10^{21}`$ cm-2. The large value of N(H) at the early epoch is therefore due to intrinsic absorption of the ejecta, known to be rich in oxygen and probably carbon as well. The gas must have been optically thick to lower energy components in the nebular flux, such as the supersoft emission of the central source. Using the simple assumption that EM=$`<n_e^2>`$ Vshock, where ne is the electron density and Vshock is the volume filled by the shocked mass, the best fit emission measure (EM) in Table 1 is consistent with a shell filled in 15 days with a constant flow at Vej=4000 km s-1 (V$`{}_{shell}{}^{}6\times 10^{44}`$ cm3) and n$`{}_{e}{}^{}2\times 10^6`$ cm-3 (a value which is on the upper range derived for nova shells). However, the shocks could also come dense clumps along the line of sight or from a zone which is deeply buried inside the nova shell, with higher density and much lower volume than the whole nebula. The two thermal models mekal and nei seem to require low abundances for the best fit, however this does not imply low abundance Z of all elements: simply in order to match the data, it is necessary to decrease the strength of the Fe K-$`\alpha `$ line at 6.97 keV. It is understood using the vmekal model, the only one allowing specification of single element abundances. Varying other elements, we derive Fe=0.0-0.39 within the 2$`\sigma `$ confidence level, while enhanced abundances are instead perfectly acceptable for the other elements. The value of $`\chi ^2`$/dof decreases from 3.1 to 1.2 decreasing Fe from 1 to the best fit value 0.21. In Fig. 1 we show (as an example, not implying it is necessarily the right model) the best vmekal fit (thermal plasma modified by low-energy absorption), to the combined LECS, MECS and PDS spectrum. We plot in the figure the data above 1.8 keV because there is no significant flux detection below. We compare the residuals of the fit with reduced abundance and with solar iron. We remind the reader that the continuum optical depth at energy kT=6.97 keV is negligible, $`\tau _{cont}=0.084N_{23}`$ (where $`N_{23}`$=N(H)/10$`{}_{}{}^{23}\mathrm{cm}_{}^{2}`$), and so is the line optical depth ($`\tau _{line}=0.08T_7^{0.5}n_{e,5}L_{15}`$, where $`T_7`$ is the temperature of the emitting region in units of $`10^7`$ K, and $`L_{15}`$ is the region thickness in units of $`10^{15}\mathrm{cm}`$).

We simultaneously fitted the MECS spectrum and the LECS one above 0.8 keV observed in November 1999 with the same models. Above 0.8 keV, no X-ray emission is expected from the white dwarf atmosphere: preliminary fits to the whole 1-10 keV LECS spectrum indicate that we are also dealing with a separate spectral component. The plasma temperature is much lower, not exceeding 1 keV, and the value of N(H) is around the interstellar value, $`10^{21}`$ cm-2. We note that the large intrinsic absorption of the ejecta almost completely thinned out and the temperature range is comparable with the one derived for N Cyg 1992 six months after optical maximum (Balman et al. 1998). We still derive the best thermal fits with a low value of the total heavy elements abundance. As the vmekal fit indicates, at low energy this is not due (or not only) to iron. It could be to very unusual abundance ratios of different elements, or possibly it is an effect of lack of ionization equilibrium that nei is not sophisticated enough to model. However, ionization equilibrium is commonly assumed after several months from optical maximum (see Contini et al. 1995, and references therein).

The LECS-MECS spectrum above 0.8 keV and the best fit with the vmekal model is shown in Fig. 2 for comparison with the first data set. We found a nebular component even in the range below 0.8 keV, where the flux from the central source was thought to be dominant. “Disentangling” it from the atmospheric continuum is the subject of Paper II. The point we want to make here is that the shell had significantly cooled and there was no X-ray emitting plasma at a temperature above 1 keV. Also, we notice that the total unabsorbed luminosity above 0.8 keV from the shocked shell at this stage had decreased to few 1033 erg s-1 (approximately one order of magnitude).

## 4 Conclusions

A comparison with the observations published by Mukai & Ishida (1999 and 2001) reveals that Rossi-XTE did not detect the nova on the 3rd day after maximum in the 2.5-10 keV band (the upper limit to the flux was 2.5 $`\times 10^{12}`$ erg cm-2 s-1, see Mukai & Swank 1999). As we already mentioned, the nova was observed twice with ASCA shortly after the BeppoSAX observation in the band 0.4-10 keV. The flux was constant or had increased by not more than $``$20% at day 17, and it remained at approximately constant level until day 59 when it was observed for the last time with Rossi-XTE ( Mukai & Ishida, 1999, and 2001). Therefore the peak of X-ray emission occurred during the third week after optical maximum, a few days after the first BeppoSAX observation, and a luminosity “plateau” followed for at least 39 days. In the 0.8-2.4 keV range the unabsorbed X-ray flux was $`8\times 10^{12}`$ erg cm-2 s-1 and $`5\times 10^{13}`$ erg cm-2 s-1 in the first and second BeppoSAX observation respectively. These fluxes can be compared with the ones derived with ROSAT: for of V1974 Cyg the flux in the 1-2.4 keV range reached a few 10 -11 erg cm-2 s-1 at its peak around day 150 post-maximum (Balman et al. 1998). For V351 Pup F$`{}_{x}{}^{}10^{12}`$ erg cm-2 s-1 in the band 0.8-2.4 keV 16 months post-maximum (see Orio et al. 1996). These two nova shells must have been intrinsically more luminous in these energy ranges and for a longer time, however no comparison is possible at energy above 2.4 keV.

From our observations, and from the comparison with the ASCA and RossiXTE light curve derived between them by Mukai and Ishida (2001), we concluded the following points:

1. We attribute the hard X-ray emission to shocks in a small portion of the the ejected nebula, in agreement with Mukai and Ishida (2001). Comptonized X-rays from radioactive decays are not definitely ruled out but are not the main source of the hard X-ray flux detected in these observations;
2. The unabsorbed X-ray luminosity in the range above 0.8 keV was few times 1034 erg s-1 15 days post-maximum. After a period of constant level, it decreased to few times 1033 erg s-1 five and a half months later;
3. In the first observation large intrinsic absorption of the ejecta prevented detection of X-ray flux below 2 keV, while the ejecta were transparent to supersoft X-ray radiation in the second observation;
4. The observed X-ray emitting nebular plasma was at a temperature in the several keV range at 15 days, it reached 10 keV at day 17 and immediately started cooling. It cooled to a temperature below 1 keV at 6 months;
5. There is a high probability that the shocked material was significantly depleted in iron and that abundance ratios of different elements were quite peculiar, although we cannot be more specific. While Mukai and Ishida (2001) dismiss the derived iron abundance as due to non-availability of completely adequate models, we suggest that it might actually be real;
6. A comparison with ROSAT observations of V1974 Cyg and V838 Pup shows that the evolution and cooling of the hard X-ray component from nova nebulae occurs on quite different time scales.

## Acknowledgments

We thank L. Piro, BeppoSAX Mission Scientist, for support; we are grateful also to M. Della Valle for useful discussions, to C. Markwardt for computer support, and to K. Mukai who shared the ASCA results with us. M. Orio has been supported by ASI and by the UW College of L&S; J. Greiner by the German Bundesministerium für Bildung, Wissenschaft, Forschung und Technologie (BMBF/DLR) under contract No. 50 QQ 9602 3.


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# Influence of the anion potential on the charge ordering in quasi-one dimensional charge transfer salts

\[

## Abstract

We examine the various instabilities of quarter-filled strongly correlated electronic chains in the presence of a coupling to the underlying lattice. To mimic the physics of the (TMTTF)2X Bechgaard-Fabre salts we also include electrostatic effects of intercalated anions. We show that small displacements of the anion can stabilize new mixed Charged Density Wave-Bond Order Wave phases in which central symmetry centers are suppressed. This finding is discussed in the context of recent experiments. We suggest that the recently observed charge ordering is due to a cooperative effect between the Coulomb interaction and the coupling of the electronic stacks to the anions. On the other hand, the Spin-Peierls instability at lower temperature requires a Peierls-like lattice coupling.

PACS: 75.10.-b, 75.50.Ee, 71.27.+a, 75.40.Mg

\]

Site-centered Charge Density Wave (CDW) or Bond Order Waves (BOW) states are generic in one-dimensional (1D) chains at commensurate fillings. It is known that a strong enough short range electronic repulsion leads to a ($`4k_F`$) charge instability  Molecular crystals such as quasi-1D charge transfer salts  present a very rich physics due to the interplay between electron-electron and electron-phonon interactions. Several systems have been observed to show transitions towards charge ordered phases where the molecules of the conducting stack exhibit unequal electron densities. The sulfur series of the Bechgaard-Fabre salts family, namely $`(\mathrm{TMTTF})_2\mathrm{X}`$ ($`\mathrm{X}=\mathrm{PF}_6`$, $`\mathrm{A}\mathrm{sF}_6`$), consists of quarter-filled ($`\overline{n}=1/2`$) molecular chains with very anisotropic transport properties . Below the Mott localization crossover temperature  evidences for a true transition towards a symmetry broken state have been recently provided by dielectric response measurements  and NMR . This lower symmetry phase is characterized by the disappearance of all central symmetry centers in the crystal . The Spin-Peierls (SP) transition observed at lower temperature  is characterized by a freezing of remaining spin fluctuations (opening of a spin gap) and it is accompanied by a tetramerization of the chains .

The interplay between electronic correlations and lattice effects in 1D quarter filled chains have been addressed in a number of previous theoretical studies  where interesting modulated phases have been proposed. Generically, lattice modulations (or BOW) were shown to be always accompanied by CDW’s of weaker amplitudes . However, the potential created by the intercalated anions have also been invoked  as an extrinsic cause to the 4kF dimerization. In that case, a weaker lattice coupling is sufficient to produce a similar 2kF instability (tetramerization). In this work, we extend our previous model of Ref.  to include the crucial effect of the anion potential. The following approach is based on the realistic two-dimensional (2D) structure of the charge transfer salts depicted in Figure 1 (for more details see also Figs. 1 & 8 of Ref.  or Fig. 3.3 of Ref. ). We only focus here on the most anisotropic compounds of the sulfur series where inter-chain charge transfer can be safely neglected.

Our model consists of a 2D array of electronic (extended) Hubbard chains (hereafter called E-chains) coupled to classical lattice degrees of freedom;

$`H`$ $`=`$ $`{\displaystyle \underset{i,j,\sigma }{}}t(i,j)(c_{i1,j;\sigma }^{}c_{i,j;\sigma }+h.c.)+U{\displaystyle \underset{i,j}{}}n_{i,j;}n_{i,j;}`$ (1)
$`+`$ $`V{\displaystyle \underset{i,j}{}}n_{i1,j}n_{i,j}+H_{\mathrm{elas}}+H_{\mathrm{anions}},`$ (2)
where $`i`$ ($`j`$) are site (chain) labels, $`n_{i,j;\sigma }=c_{i,j;\sigma }^{}c_{i,j;\sigma }`$ and $`n_{i,j}=n_{i,j;}+n_{i,j;}`$. We have included a nearest neighbor (NN) interaction $`V`$. Small local displacements of the molecules along the E-chains can couple strongly to the electrons via modulations of the single particle hoppings of the Peierls type,

$`t(2p1,j)`$ $`=`$ $`t_1^0(1+\delta _{2p1,j}^B),`$ (3)
$`t(2p,j)`$ $`=`$ $`t_2^0(1+g\delta _{2p,j}^B),`$ (4)
with an elastic energy

$$H_{\mathrm{elas}}=\frac{1}{2}K_B\underset{i,j}{}(\delta _{i,j}^B)^2.$$
(5)
The electron-lattice couplings have been (partially) absorbed in the re-definition of the bond modulations $`\delta _{i,j}^B`$ so that the strength of the lattice coupling scales like $`1/K_B`$. Let us now consider the role of the charged $`X^{}`$ anions located on the so-called A-chains as shown in Fig. 1. They introduce a new periodicity of 2 lattice spacings on the E-chains which, a priori, might lead to a dimerization of the bare electronic transfer integrals along the chain i.e. $`t_1^0t_2^0`$. Hereafter, the mean value $`t=(t_1^0+t_2^0)/2`$ is set to 1 and we assume $`t_1^0t_2^0=0.1t`$. However, the qualitative conclusions of this work do not really depend whether $`t_1^0`$ and $`t_2^0`$ are assumed to be equal or not. For simplicity, we shall take $`g=1`$. The anions can play a dominant role if they are allowed to undergo small displacements (along some arbitrary direction) leading to local changes of the on-site electronic energies. In lowest order in these displacements $`\delta _{p,j}^A`$ one gets,

$`H_{\mathrm{anions}}={\displaystyle \underset{p,j}{}}\{(\lambda \delta _{p,j}^A\delta _{p,j+1}^A)n_{2p,j}`$ (6)
$`+(\delta _{p,j}^A\lambda \delta _{p,j+1}^A)n_{2p+1,j}\}+{\displaystyle \frac{1}{2}}K_A{\displaystyle }_{p,j}(\delta _{p,j}^A)^2,`$ (7)
where $`p`$ labels the positions of the anions in the chain direction. Note that all displacements (for molecules and anions) are defined with respect to the high-symmetry (high-T) phase shown in Fig. 1. The parameter $`\lambda `$ ($`0\lambda 1`$) accounts for the non-equivalent location of each given anion with respect to the two nearest molecules in each of the two neighboring chains. Hereafter, results are obtained for an intermediate value $`\lambda =0.3`$.

Following the method of Ref.  based on Exact Diagonalisation (ED) of small clusters supplemented by a self-consistent procedure we obtain the lowest (T=0) energy lattice configuration without any assumption on the super-cell order of the broken symmetry ground state (GS). The condition that the energy $`E(\{\delta _{i,j}^B,\delta _{p,j^{}}^A\})`$ is minimum with respect to the sets of distortions/displacements $`\{\delta _{i,j}^B\}`$ and $`\{\delta _{p,j^{}}^A\}`$ reads,

$`K_B\delta _{i,j}^B`$ $`+`$ $`t<c_{i1,j;\sigma }^{}c_{i,j;\sigma }+h.c.>=0,`$ (8)
$`K_A\delta _{p,j^{}}^A`$ $`+`$ $`\lambda (<n_{2p,j^{}}><n_{2p+1,j^{}1}>)`$ (9)
$`+`$ $`<n_{2p+1,j^{}}><n_{2p,j^{}1}>=0.`$ (10)
Here $`<\mathrm{}>`$ is the GS mean value obtained by ED (using the Lanczos algorithm) of Hamiltonian (2) on periodic $`M\times L`$ clusters. Typically, $`M=2`$ units ( 2 electronic chains and 2 anionic chains) were considered in the transverse direction (so that modulated structures with $`k_{}=0`$ or $`\pi `$ can spontaneously appear) with up to $`L=12`$ ($`L/2=6`$) electronic (anionic) sites in the E-chains (A-chains). The non-linear coupled equation (8) can be solved by a generalization of the iterative procedure of Ref. . Note that since spin and charge are conserved in each electronic chain, each of them can be diagonalized independently. Note also that, for finite lattice coupling, finite size effects are in general quite small.

Our numerical results show a very rich phase diagram with mixed CDW-BOW structures. Quite generally the largest supercell unit is four lattice spacings long along the E-chains and has two basic (E-chain+A-chain) units in the transverse direction. Therefore, in order to discuss our results, it is convenient to parameterize the real space behavior of the various observables in the following way;

$`\mathrm{\Delta }n_{i,j}`$ $`=`$ $`\rho _{4k_F}(1)^i\mathrm{cos}(k_{}j)+\rho _{2k_F}\mathrm{cos}({\displaystyle \frac{\pi }{2}}i+k_{}j+\mathrm{\Phi }_{2k_F}),`$ (11)
$`\delta _{i,j}^B`$ $`=`$ $`\delta _{4k_F}^B(1)^i\mathrm{cos}(k_{}j)+\delta _{2k_F}^B\mathrm{cos}({\displaystyle \frac{\pi }{2}}i+k_{}j+\mathrm{\Phi }_{2k_F}^B),`$ (12)
$`\delta _{p,j}^A`$ $`=`$ $`\delta _0^A\mathrm{cos}(k_{}j)+\delta _\pi ^A(1)^p\mathrm{cos}(k_{}j),`$ (13)
where $`\mathrm{\Delta }n_{i,j}=(<n_{i,j}>\overline{n})/\overline{n}`$ is the relative change of the electronic density. Note that the periodicity of the 4kF (resp. 2kF) modulation corresponds to 2 (resp. 4) lattice spacing of the E-chains while a uniform ($`k_{}=0`$) or a staggered ($`k_{}=\pi `$) arrangement occur in the transverse direction. Note that both the $`4k_F`$-BOW (dimerization), the $`2k_F`$-BOW sequence X–0–$`\overline{\mathrm{X}}`$–0 ($`\mathrm{\Phi }_{2k_F}^B=0`$) and the $`2k_F`$-CDW sequence B–B–$`\overline{\mathrm{B}}`$$`\overline{\mathrm{B}}`$ ($`\mathrm{\Phi }_{2k_F}=\pi /4`$) preserve at least one of the central symmetries of Fig. 1 ($`\overline{\mathrm{X}}=X`$).

Before discussing the generic phase diagram of the model, it is interesting to comment on the special limit $`K_A=\mathrm{}`$, i.e corresponding to fixed anion positions ($`\delta _{p,j}^A=0`$). In that case, the E-chains decouple from each other and the problem reduces to the single Peierls-Hubbard chain . The phase diagram of this model  exhibits, for sufficiently large lattice coupling, an instability towards two different translation symmetry breaking phases $`D_1`$ and $`D_2`$; (i) in the weak coupling regime (let’s say $`U/t<3`$), a strong 2kF BOW with $`\mathrm{\Phi }_{2k_F}^B=\pi /4`$ i.e. corresponding to a X–X–$`\overline{\mathrm{X}}`$-$`\overline{\mathrm{X}}`$ type of sequence of the bonds occurs. This modulation coexists with a weaker 2kF site-centered CDW (A–0–$`\overline{\mathrm{A}}`$–0 type of sequence of the on-site relative charge densities), and an even weaker 4kF (i.e. A–$`\overline{\mathrm{A}}`$–A–$`\overline{\mathrm{A}}`$) CDW component; (ii) at larger $`U/t`$, a superposition of a lattice dimerization (4kF BOW) together with a tetramerization (2kF BOW with $`\mathrm{\Phi }_{2k_F}^B=0`$) both coexisting with a weak $`2k_F`$ CDW component (with $`\mathrm{\Phi }_{2k_F}=\pi /4`$) occurs. It is interesting to notice that the dimerization observed in experiments on Bechgaard-Fabre salts  is absent in the weak coupling $`D_1`$ phase. In addition, the $`D_2`$ phase, a natural candidate to describe the low temperature SP phase, still exhibits one center of symmetry (e.g. $`C_2`$) while recent experiments  point towards the disappearance of all center of symmetries below the charge ordering transition. Therefore, we believe that the anions may play an important role in stabilizing new lower symmetry CDW-BOW phases.

The T=0 phase diagram of our model is shown in Fig. 2 for typical parameters in Bechgaard-Fabre salts. A rich variety of charge ordered phases are found and schematically depicted in Figs. 3. We note that (at least on finite clusters) finite values of the electron-lattice couplings are necessary to stabilize these translation symmetry breaking phases. At small Peierls coupling, the coupling to the anion displacement field generates a $`𝐤_e=(4k_F,0)`$ electronic CDW simultaneously with a dimerization in the chain direction (hereafter named as ”a-phase”). This charge ordering is accompanied by a uniform $`𝐤_A=(0,0)`$ displacement of the anions with respect to their symmetric positions as shown in Fig. 3(a). On the other hand, the $`D_2`$ phase of the single chain system (see Ref. ) at large enough $`1/K_B`$ coupling is weakly affected by the coupling to the anions and continuously evolves into a two-dimensional in-phase array (i.e. $`k_{}=0`$) of mixed $`2k_F`$-CDW/$`2k_F`$-BOW/$`4k_F`$-BOW chains (named as b-phase here) which extends in a wide region of the phase diagram. Note that, as soon as $`1/K_A`$ is finite, this mixed CDW-BOW phase is accompanied by a $`𝐤_A=(\pi ,0)`$ component of the anion displacement field (see Fig. 3(b)) so that the translation symmetry is fully preserved in the transverse direction. As for the single chain $`D_2`$ phase, the two-dimensional b-phase arrangement preserves the symmetry centers $`C_2`$ and $`C^{}`$. Novel interesting phases are obtained in the region of intermediate $`1/K_A`$ and $`1/K_B`$ couplings. The c-phase of Fig. 3(c) \[resp. d-phase of Fig. 3(d)\] is realized by a superposition of a uniform $`𝐤=(0,0)`$ displacement and a $`𝐤_A=(\pi ,0)`$ \[resp. $`𝐤_A=(\pi ,\pi )`$\] modulation of the anion positions. The charge ordering is characterized by the superposition of a $`4k_F`$-CDW with a $`2k_F`$-CDW whose phase $`0<\mathrm{\Phi }_{2k_F}<\pi /4`$ depends on the model parameters. Similarly the lattice modulation contains a $`4k_F`$-component (dimerization) superposed with an out-of-phase (i.e. $`0<\mathrm{\Phi }_{2k_F}^B<\pi /4`$) $`2k_F`$-BOW. While all the E-chains are in-phase in the c-phase, they are alternating in the d-phase. It is important to notice that only the uniform phase and the b-phase preserve at least one center of symmetry of the crystal.

The modulation amplitudes are plotted vs $`1/K_B`$ in Figs. 4(a,b) for two characteristic values of the electron-anion coupling constants. These plots show clearly that the Peierls coupling stabilizes BOW’s while the coupling to the anions rather stabilizes $`4k_F`$-CDW. We believe that the competition between these two effects produces the interesting mixed 4-component CDW-BOW phases at intermediate $`1/K_A`$ and $`1/K_B`$ values. In the c-phase and d-phase the phase of the $`2k_F`$ CDW \[resp. $`2k_F`$ BOW\] increases rapidly from $`0`$ to $`\pi /4`$ \[resp. decreases from $`\pi /4`$ to $`0`$\] for increasing Peierls coupling to eventually become locked to the value $`\pi /4`$ \[resp. 0\] in the b-phase (analogous to the 1D $`D_2`$ phase). Note that all center of symmetries are removed by the $`4k_F`$-CDW component in the a-phase, c-phase and d-phase and/or also by the $`2k_F`$ CDW and/or BOW components in the c-phase and d-phase as soon as $`\mathrm{\Phi }_{2k_F}\pi /4`$ and/or $`\mathrm{\Phi }_{2k_F}^B0`$. Note also that electronic interaction (e.g. $`U`$) tends to suppress both $`2k_F`$ CDW and BOW components as seen in Ref. .

We finish by a discussion of our results in the light of the recent experiments  providing evidences of a charge modulated state in (TMTTF)2X (X=PF6, AsF6). Although the spontaneously dimerized phase  ($`D_2`$ phase) of the (uniform) single chain Peierls-Hubbard model is a reasonable candidate for the charge ordered state , it seems in contradiction with the conclusion of the dielectric response measurements due to its remaining central symmetry center. Hence, although the single chain Peierls-Hubbard model contains most of the relevant features of the experimental system, a correct understanding still requires to consider the effective coupling of these (electronically decoupled) chains via the anion potential. We believe that the dimerized a-phase stabilized above a critical value of $`1/K_A`$ might be a fair description of the ordered phase with 2 inequivalent sites in agreement with NMR spectroscopy results . Clearly Coulomb interaction ($`V`$ term) also cooperates with the electrostatic anion potential to generate the $`4k_F`$ CDW instability. The small additional $`2k_F`$ BOW and CDW components of the c-phase (or d-phase) might also explain the additional translation symmetry breaking (and the spin gap opening) occurring at the SP transition. Indeed, although at $`T=0`$ we obtain first order lines between the various GS (by varying the parameters), continuous transitions could appear at finite temperature (and once lattice dynamics is introduced) between let say the uniform phase and the a-phase at high temperature and the a-phase and the c-phase (or d-phase) at lower temperature. Incidently, this scenario then implies that the charge ordering must be accompanied by a (probably quite small) global shift of the anions with respect to their symmetric locations and that the subsequent SP transition is linked to an additional (even smaller) $`𝐤_A=(\pi ,0)`$ or $`𝐤_A=(\pi ,\pi )`$ modulation.

Computations were performed at the School of Computational Science & Information Technology (CSIT) and at the Academic Computing and Network Services at Tallahassee (Florida) and at IDRIS, Orsay (France). Support from ECOS-SECyT A97E05 is also acknowledged. We are indebted to S. Ravy for many useful suggestions and comments.