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IC/96/237

United Nations Educational Scientific and Cultural Organization and International Atomic Energy Agency INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS

QUANTUM LATTICE FLUCTUATIONS IN THE GROUND STATE OF AN XY SPIN-PEIERLS CHAIN

H. Zheng International Centre for Theoretical Physics, Trieste, Italy and Department of Applied Physics, Shanghai Jiao Tong University, Shanghai 200030, People's Republic of China.

ABSTRACT An analytical approach, based on the unitary transformation method, has been developed to study the effect of quantum lattice fluctuations on the ground state of an XY spin-Peierls chain, which is equivalent to the spinless Su-Schrieffer-Heeger model in half-filling after the Jordan-Wigner transformation. We show that when the spin-phonon coupling constant /4K decreases or the phonon frequency increases the lattice dimerization and the gap in the fermion spectrum decrease gradually. At some critical value (2 /4K)c or C, the system becomes gapless and the lattice dimerization disappears. This can be attributed to the fact that the ground state fails to develop the spin-Peierls long-range order because of the quantum lattice fluctuations.
2

MIRAMARE - TRIESTE November 1996

Introduction

Recently the physics of quasi-one-dimensional spin-Peierls systems has attracted considerable interests of both theoretists and experimentalists because of the discovery of a spin-Peierls transition at TSP ~ 14K in the cuprate compound CuGeO3[?]. Below TSP the lattice is dimerized[?] and a spin-gap has been observed[?]. From the theoretical point of view, the quasi-one-dimensional spin-Peierls system can be described by the Heisenberg antiferromagnetic chain coupled with lattice phonons. Within the adiabatic approximation, that is, treating the phonon degrees of freedom classically, Bray et al.[?] and Cross and Fisher[?] treated this type of model system and discovered some interesting physics. But the nonadiabatic effect related to the finite phonon frequency, which tends to decrease the Peierls transition temperature and the order parameter, was not taken into account. Very recently, Caron and Moukouri[?] suggested to study the effect of quantum lattice fluctuations in the spin-Peierls system by starting from an XY spin chain in which the phonons interact with the spins by modifying the magnetic interaction,

{^

(i)

Here, SlX and SLY are the spin-12 operators on site l, J > 0 is the usual antiferromagnetic exchange energy, is the spin-phonon coupling constant, ul and pl are the displacement and momentum operators of the magnetic ion on site l. M is the mass of the magnetic ion and K the spring constant. By using the Jordan-Wigner transformation[?]

n<l

12
n<l

(2)

where // and fl are spinless fermion operators, we can get

^ l

This is a Hamiltonian for Jordan-Wigner fermions in a half-filled band. Note that it is the spinless version of the Su-Schrieffer-Heeger model[?] which was introduced in the studies of properties of a quasi-one-dimensional electron-phonon system such as polyacetylene.

As pointed out by Caron and Moukouri, this may be the simplest model but contains the essential elements for a spin-Peierls system. In this work we start from this model. Within the adiabatic approximation the model can be solved easily. In the half-filled case the system undergoes a Peierls instability and the ground state is dimerized with an energy gap 2A at the Fermi points k = / 2 [ ? ] . The theoretical analysis becomes much more difficult when the quantum lattice fluctuations are taken into account. Fradkin and Hirsch[?] have calculated the electronic and lattice structure of the half-filled SSH model by the Monte Carlo simulations, and concluded that for spinless fermions quantum lattice fluctuations destroy the Peierls dimerization for small coupling constant if the ionic mass is finite. Caron and Moukouri[?] calculated the T = 0K phase diagram of the system by using the density matrix renormalization group (DMRG) method. Their results showed a power-law dependence of the critical spin-phonon coupling on the phonon frequency for the onset of a spin gap. They also observed a classical-quantum crossover when the spin-Peierls gap 2 A is of order . In this work, we use the unitary transformation to take into account the fermionphonon correlation[?] and show that when > 0 there may exist a static dimerization of the lattice but the quantum lattice fluctuations play a very important role. When the spin-phonon coupling constant 2 /4K decreases or the phonon frequency increases the lattice dimerization and the spin gap decrease gradually. ( /4K)c
2

At some critical value

or c, the dimerization disappears and the system becomes gapless. This can

be attributed to the fact that the ground state fails to develop a spin-Peierls long-range order because of the quantum lattice fluctuations. Throughout this paper we put h = 1 and kB = 1.

II

Theoretical analysis

In Hamiltonian (3) the operators of the lattice modes, ul and pl, can be expanded by using the phonon creation and annihilation operators, (4) (5) N is the total number of sites. Q2 = ^ - sin 2 (q/2). Then H becomes (6)
k,q

where tk = Jcos(k) is the band function. The coupling function g(k + q, k) is g(k + q,k) = -iaJ1(sink
y 2Mujq

- sin(k + q)).

(7)

In order to take into account the fermion-phonon correlation a unitary transformation is applied to H, H' = exp(5)Jffexp(-5), where the generator S is (8)

9{k +

"^^

t .

(9)

Here we introduce a function 6(k', k) which is a function of the energies of the incoming and outgoing fermions in the fermion-phonon scattering process. The form of 5(k',k) will be defined later. We divide the original Hamiltonian into H = H + H1, where H contains the first two terms and H1 the last term. Then the transformation can proceed order by order,
H' = H + H + [S, H] + [S, H ] + 1[[H, S],S] + O( ).
1 1 3

The first-order terms in H' are

H1 + [S, H] = ^J29(k

+ q, k)(blq + bq)fl+qfk

J2g(k + q, k)(k + q, k)(blq + bq)fl+qfk


k,q

J2g{k
k,q

+ q k)

' (ek

- ek+q)5(k + q, k)(blq - bq)fl+qfk.

(10)

Now we can choose the functional form of (k + q, k) to make the contribution of these first-order terms as small as possible. Note that the ground state \go) of H, the noninteracting system, is a direct product of a filled Fermi-sea \FS) and a phonon vacuum state |ph, 0): \go) = \FS)\ph,0). Applying the first-order terms on \g0) we get (11)

q, k ) b l q f k + q f k

[ l - 5 ( k + q,k) +

(k + q , k ) | \g0), ( 1 2 )

since bq|ph, 0) = 0. As the band is half-filled the Fermi energy tp = 0. Thus 0 only if tk+q > 0 and tk < 0. So, if we choose q,k) we have (H + [S,H])|g0>=0.
1

fk+qfk\FS)

= 1/(1 + \ek+g-ek\/ug),

(13)

(14)

We believe that this form of 6(k', k) makes the contribution of first-order terms as small as possible. The second-order terms in H' can be collected as follows:

q,k)g(k' + q',k')
LOqLOqi

q, k)5(k' + q', k')[fLqfk'8k'+q'tk


UJq

fl+qjk(
q, k)
fi+a'fk$k+q,k'

-5(k

+ g, k)5(k' + g',fc/)][/fc+o/fc'^fc'+')fc-

,+q,

q, k)5(k> - q, ')]flf+qflfl_qfk, k')]fl fk


k

(15)

$k'+q',k is the Kronecker symbol. All terms of order higher than 2 will be omitted in the following treatment. Then we make a displacement transformation to H' to take into account the static phonon-staggered ordering, H Here = exp(JR)Jff/exp(-JR). (16)

and exp(R) is a displacement operator: ^ (


b

-q + bq) ^M^)-

(18)

If the ground state of H is \g), then the ground state of H is l^f'): \g) = exp(S) exp(R)\g') We assume that for \g') the fermions and phonons can be decoupled: \g') ~ \fe)\ph, 0),

where |/e) is the ground state for fermions. After averaging H over the phonon vacuum state we get an effective Hamiltonian for the fermions, Heff = {ph,0\H\ph,0)

= 2Ku20N + E0(k)ftfk
k

+ ]T zA0(k)(flfk.n - fl_Jk)
k>0
+ g> fc)[2

_ i
7V y

g(fc + g , % ( f c - g , f c ) j ( f c
q k,k'
U

_^

_ g> w

/fc/j

/fc

,. (1

where $ (k',k), )]. We find by means of the variational principle


2

(20) (21)

no = --^-y:2aSm(k)[l-5(k,k-n)](fe\ftfk^-fljk\fe).

(22)

We note that in the adiabatic limit where = 0 one has 5(k', k) = 0 and Heff goes back to the adiabatic mean-field Hamiltonian,
k 7T

k>0

- -fljk).

(23)

On the other hand, in the antiadiabatic limit where > oo, we have u0 = 0, 5(k', k) = 1, and Heff becomes
; q

-g,fc)ft

Jk+qJkJk'-qJk

f ft

kN

q k,k>

Returning to the real space, this Hamiltonian is

Heff(uv

- oo) = - ^ XXtf/j+i + flji)

+ ^ Y.UUiflifi+1 - fUi)- (25)

This is the antiferromagnetic XXZ model (through the Jordan-Wigner transformation) [?]. It can be solved exactly and there exists a transition point at 2 /4K = J[?]. Thus our effective Hamiltonian works well in these two limits. adiabatic limit to the antiadiabatic limit. The last term in Heff is a four-fermion interaction. As we are dealing with a onedimensional system, how to treat the four-fermion interaction is a difficult problem. Since the case for the small , < 2J, is very different from that for the large , > 2J, we treat Heffin
m

When 0 < < oo, we have

0 < 5(k', k) < 1 and our effective Hamiltonian Heff is complicated and evolves from the

these two cases with different methods. 6

III

< 2 J

In this case the four-fermion term can be treated as a perturbation and the unperturbed Hamiltonian is

Heff = 2KulN + YE0(k)ftfk + y iAQ(k)(flfk-n - f! Jk).


k k>0

(26)

The four-fermion term can be re-written as


ITi
e//

^_ y^ y^
AT 2-^i 2-^i k+q-TTJk-TTjKJk'-qJk' ~ JU'-q-itlk'-n)

q,k-

7v)g(k' -q,k' - )

^(fc + g,fc-7r)[2-^(fc

-g,fc

-TT)]

q, k-ir)g(k' ^j
X

-q, k'- )

,
(27)

(fc + g,fc-7r)[2-(fc -9,fc -TT)]

[fk+qfk-Trfk'-qfk'-TT + fk+g-Trfkfk'-g-Trfk'J

In these terms we have the constraints


k + q>0, k>0, k'-q>0, k' > 0.

We can distinguish between different physical processes. The first term in (27) is the forward scattering one (g2 and g4 terms in the g-ology language[?]), the second is the back scattering one (g1 term), and the last is the Umklapp scattering one (g3 term). q 7^ 0 in the first term means that there are no phonons of q = 0. We use the Green's function method to implement the perturbation treatment [?]. It is more convenient to work within a two-component representation, *fc = ( f
k

),

(28)

in which k > 0. Thus the Hamiltonian becomes


Heff0 = 2Ku20N + ] T E0(k)VlazVk + ] T iA0(k)^liay^k,
k>0 -

(29)

,, = 4 N 1
N

k>0

k,k'

, k-ir)g(k' -q, k'- n) .


k,k>

(k + q , k - n ) [ 2 - d ( k

.,

,
-q,k

g(k + q, k ir)g(k' q, k vr)


y /v,/v

. .

+ q , k - K ) [ 2 - 6(k' -q,k'-

TT)

x (*l+,^*fc*l-,^*fc' + *l+ g ^*fc*L^x*fc').


(T/j ( = x,y,z) is the Pauli matrix.

(30)

The matrix Green's function is defined as (the

temperature Green's function is used and at the end T > 0) G(k,r) = - ( T T * f c ( r ) * I ( 0 ) ) = T^exp(-zcc; r i r)G(fc, w n ). The Dyson equation is G(k, n ) where G0(k, n ) = {iun - E0(k)z + Aoi^ay}'1 (33) can be calculated by the = G0(k,n) + G0(k,n)(k,n)G(k,n), (32) (31)

is the unperturbed Green's function. The self-energy (k,n) perturbation theory[?],

iV

fc'>0

x JT[iG(fc
^
V

,k)[2 fc'>0 "i fc'>0 ^fc'-fc

5(k,k')}{G0(k',ujm)

T
N

g(k,
k' k'>0

x i iayGo(k', m)iy axGo(k', m)x

(34)

Here (k) = (k,k ) and Tr[...] is the trace of .... When making the perturbation calculation we have taken into account the fact that the forward and back scattering terms do not contribute to the "charge" gap[?]. Then, by using the Dyson equation we can get G(k,n) = in E(k)z + A(k)(jy > . (35)

From G(k,n) the fermionic spectrum in the gapped state can be derived W(k) = E2(k) + A2(k). (36)

The renormalized band function is

E(k) =

E0(k)-^-j:^{^
iV

fc'>o

k' - IT, k)[2 - 5{k' - IT,


The gap function is k) = 2auosm(k)[c-d5(k)}, where

fc)]}-_^22_

(37)

(38)

c = 1 + l-sin(fcWfc) . A(fc) J Nt2K 2/E(k) ^(k)'


d = l-ly;-^sin(fc)[l-5(fc)]
The equation to determine U0 is

(39)
(40)

. A(fc)

In the non-adiabatic case u0 is a variational parameter and cannot be measured by experiment or Monte Carlo simulations. The quantity which can be measured is mp, mp =

I E<(-1)^> = ^ E(-l)1 E \l^r{90-q

+ bq)e\g)

= ^E(-i)'E
k>0

A(fc)

).

(42)

These are basic equations for the < 2J case. If = 0 we have #(&', k) = 0 and c = 1, (41) becomes the same as that in the adiabatic theory. In our theory (k) has a sharp peak at the Fermi point and, since l-6(k)
1 m Ww 2J

'cos(fc)l
,

(43)
( }

+ 2J|cos(k)|

the logarithmic singularity in the integration of Eq.(41) in the adiabatic case is removed by the factor 1 (k) as long as the ratio /J is finite.Comparing Eq.(38) with that in the adiabatic case, A(k) = 2u 0 sin(k), we have the gap in the non-adiabatic case, A = A(7r/2) = 2cra o (c-d). (44)

This is the true gap in the fermionic spectrum. Fig.1 shows the density of states (DOS) of fermions,

for some and g

= /4KJ

values. One can see that a nonzero DOS starts from

the gap edge and, for smaller values of /J, there is a peak above the gap edge with a significant tail between it and the true gap edge. The inverse-square-root singularity at the gap edge in the adiabatic case[?] disappears. The adiabatic theory predicts a ratio A/amp that A/amp = 2[?, ?, ?]. But our calculations show is around or smaller than 1 when > 0. The DMRG results of Caron

and Moukouri[?] is similar to ours. This fact seems to indicate that there might be a discontinuous transition of the ratio between = 0 and > 0. But if we use the peak position in the DOS, peak, to calculate the ratio peak/mp there will be no discontinuity because, for smaller , peak ~ 2A. From an experimental point of view, when /J <i 1, detection of the true gap may be difficult and could be misinterpreted. We list some of our numerical results in the following figures. Note that the fermionphonon coupling used in this work is different from that of Caron and Moukouri[?] (theirs is denoted as cm): = cm2M. Besides, they used dispersionless phonons with (m p 0 is the adiabatic
/C (C

frequency cm and we assume cm = . Thus we have the relation cm2/J2 = g2/2J. Fig. 2 shows the normalized dimerization parameter mp/mp0 value when

= 0) as functions of the normalized phonon frequency

is the

critical frequency of the transition) for several coupling constant g2 values. It is obvious that quantum lattice fluctuations reduce the dimerization gradually as increases. The behavior is not universal with respect to different g2. For smaller g2, it is easier to reduce the long-range dimerization order than for larger coupling constant. In this figure the corresponding values of the critical frequency c are listed. Fig. 3 shows the dimerization parameter 2mp/J as functions of the coupling constant g2 in the cases of = 0.025J, 0.3J and J. As pointed out by Caron and Moukouri[?], there exists a classical-quantum crossover when 2mp ~ . For the classical region where 2mp > the behavior of the dimerization mp, as a function of g2, can be described by the form of an adiabatic mean-field solution, 1
g12

_
=

4 /
A

4ci!2mp:\~1
p

41 ~ J2B2

but the mean-field parameters are renormalized by the quantum lattice fluctuations. In (46) E[m] and K[m] are first- and second-type complete elliptic functions. A and B are 10

fitting parameters and in the adiabatic case A = 1 and B = 1. In Fig.4 we show the fitted values of A and B for < 0.5 J. Both A and B increase with increasing , however, in our case A < B but in Caron and Moukouri's work A > B. For the quantum region where 2mp < we use the form

gc ( / - ^ r e x p [ - 6 ( , 2 - , c 2 ) - 0 - 5 ]

(47)

to fit our calculations, where b is a fitting parameter. We find that the form used by Caron and Moukouri[?],

ex (/-^)- 0 - 5 exp[-6(/-^ 2 )- 0 - 5 ],

(48)

is not good for fitting our calculations compared with the form of Eq. (47). We believe this is because of the retardation effect of the spin-phonon interaction. Fig.5 shows the phase diagram. We use /( + 2J), instead of , as the variable because it goes to 1 when > line is gc2 = 0.857125 \] . (49) . The solid line is the result of this section. The dashed

We can see that a power-law is quite good to fit our calculations. The power-law relationship gc 2 CJ'4 is the result of Caron and Moukouri[?] (they showed (cm2)c ~ CM1.4 and we have the relation cm2 /J2 = g2/2J and cm = ).

IV

> 2 J

In this case Heff can be re-written as

^ ^ 2ifcos{k+q/2)
<? k , k

cos{k

' ~

wti+qhfi'-qfv

oik) - pQek)fkfk

i V

+ 2^ *Ao(fc)(/fc/fc-^ - fk-nfk)
k>0
i

11
2K

/n\

11 I

k,k'

{6(k + q, k)[2 - 6(k' - q, k')] - V}ft+qfkfl_qfk,,


where
9

(50)

k), 11

(51)

^
N 3

-q,k )}.
q k,k>

(52)

One can show that 0 < 1 and V < 1. When > 2J, U0 is a small quantity and the last three terms can be treated as perturbation because they go to zero when > unperturbed Hamiltonian is . The

" ^E E ^
1 k,k'

cos(fc + 9/2) cos(fc' - q/2)fl+qfkfl_qfk,

It is the antiferromagnetic XXZ model with JX = JY = J0 and JZ = 2V/4K.

This

means that, because of the spin-phonon coupling, when > 2J we can get an effective XXZ model as the unperturbed Hamiltonian with a phonon-induced Z interaction 2V/4K and the XY magnetic interaction being renormalized by a factor 0. The result of Yang and Yang[?] shows that there exists a transition point at JX = JY = JZ, that is, at 2V/4K = J0. (54)

The transition points determined by this equation are shown in Fig.5 by the dashed-dotted line. The dotted line is a fit by

c2 =
One can see that, although the formula is very simple, the interpolated result is, at least, qualitatively correct. Note that the power-law of Eq.(49) cannot be used for the whole range 0 < < oo because it leads to gc 2> oo when > oo.

Conclusions

An analytical approach has been developed to study the effect of quantum lattice fluctuations on the ground state of an XY spin-Peierls chain, which is equivalent to the spinless Su-Schrieffer-Heeger model in half-filling after the Jordan-Wigner transformation. We have shown that when the spin-phonon coupling constant g2 decreases or the phonon frequency increases the lattice dimerization mp and the gap function A(fc) in the fermionic spectrum decrease gradually. At some critical value gc2 or c, the system becomes gapless and the lattice dimerization disappears. This can be attributed to the fact that the ground state fails to develop the spin-Peierls long-range order because of the quantum lattice fluctuations. A phase diagram in the g2 ~ plane is derived. 12

From our work we can see that the main effect of quantum lattice fluctuations is twofold. One is to lower the effective dimerization potential seen by Jordan-Wigner fermions, as is represented by the factor 1 (k) in Eq.(41). The other is to induce a four-fermion interaction term. In this work the standard perturbation approach is used to treat the interaction term. In our model system, quantum lattice fluctuations compete with the long-range dimerization order and the physical properties of the system should be determined by this competition. When 2mp > the long-range dimerization order dominates and the system is in the classical region. In this region the behavior of the dimerization mp can be described by the form of an adiabatic mean-field solution but the mean-field parameters are renormalized by the quantum lattice fluctuations. For the quantum region where 2mp < the behavior of mp can be described by an exponential function of (g2 g2)'0'5 which is similar to, but different from the fitting formula of Caron and Moukouri[?]. We believe that this type of difference comes from the retardation effect of the spin-phonon coupling. In this work we concentrated mainly on the long-range ordering phase, where mp > 0 and there is a gap in the fermionic spectrum, and the phase transition point. The properties of the disordered phase with gapless fermions are also of interest because the disordered phase should be a Luttinger liquid with fermion-phonon interaction. This will be the topic of a future work.

Acknowledgments
The author would like to thank Prof. Yu Lu for stimulating discussions on these and related topics. This work was supported partly by the China National Natural Science Foundation and the China State Committee of Education.

13

References
[1] M. Hase, I. Terasaki, and K. Uchinokura, Phys. Rev. Lett. 70, 3651 (1993). [2] J.P.Pouget et al., Phys. Rev. Lett. 72, 4037 (1994); K.Hirota et al., Phys. Rev. Lett. 73, 736 (1994). [3] M.Nishi, O.Fujita, and J.Akimitsu, Phys. Rev. B50, 6508 (1994); M.C.Martin et al. Phys. Rev. B53, 14713 (1996). [4] J.W.Bray et al., Phys. Rev. Lett. 35, 744 (1975). [5] M.Cross and D.S.Fisher, Phys. Rev. B19, 402 (1979). [6] L. G. Caron and S. Moukouri, Phys. Rev. Lett. 76, 4050 (1996). [7] P. Jordan and E. Wigner, Z. Phys. 47, 631 (1928). [8] W.P.Su, J.R.Schrieffer, and A.J.Heeger, Phys. Rev. Lett. 42, 1698 (1979); Phys. Rev. B22, 2099 (1980). [9] E.Fradkin and J.E.Hirsch, Phys. Rev. B27, 1680 (1983). [10] H.Zheng, Phys. Rev. B50, 6717 (1994); H.Zheng and S.Y.Zhu, Phys. Rev. B53, 3107 (1996). [11] C.N.Yang and C.P.Yang, Phys. Rev. 150, 321, 327 (1966). [12] V.J.Emery, in Highly Conducting One-Dimensional Solids, edited by J.T.Devreese, R.P.Evrard and V.E.van Doren (Plenum, New York, 1979). [13] See, for example, A.L.Fetter and J.D.Walecka, Quantum Theory of Many-Particle Systems, McGraw-Hill, New York, 1971. [14] J.Solyom, Adv. Phys. 28, 209 (1979); J.Voit, Rep. Prog. Phys. 58, 929 (1995).

14

Figure Captions
Fig.1 The density of states of fermions for (a) g gc = 0.15 with = 0.002J,
2 2 2

0.025J, and 0.3J, and (b) = 0.025J with g - gc2 = 0.03, 0.15, and 0.3. Fig.2 The normalized dimerization parameter mp/mp0 as functions of the normalized phonon frequency /C for g = 0.2 (curve 1), 0.3 (2), 0.4 (3), and 0.5 (4). Fig.3
2 2

The dimerization parameter 2mp/ J as functions of the coupling constant

g in the cases of (a) = 0.025J, (b) 0.3J and (c) J . The solid lines are results of our theory, the dashed lines are fitted results of Eq.(46), and the dashed-dotted lines are fitted results of Eq.(47). Fig.4 Fig.5 The values of fitting parameters A and B in Eq.(46). The phase diagram. See text for details.

15

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