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Bo Gu, Gang Su and Song Gao- Thermodynamics of spin-1 /2 antiferromagnet-antiferromagnet-ferromagnet and ferromagnet-ferromagnet-antiferromagnet trimerized quantum Heisenberg chains

Bo Gu, Gang Su and Song Gao- Thermodynamics of spin-1 /2 antiferromagnet-antiferromagnet-ferromagnet and ferromagnet-ferromagnet-antiferromagnet trimerized quantum Heisenberg chains

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Thermodynamics of spin-1/2 antiferromagnet-antiferromagnet-ferromagnetand ferromagnet-ferromagnet-antiferromagnet trimerized quantumHeisenberg chains
Bo Gu and Gang Su
College of Physical Sciences, Graduate University of Chinese Academy of Sciences, P.O. Box 4588, Beijing 100049, China
Song Gao
College of Chemistry and Molecular Engineering, State Key Laboratory of Rare Earth Materials Chemistry and Applications,Peking University, Beijing 100871, China
Received 26 December 2005; published 27 April 2006
The magnetization process, the susceptibility, and the specific heat of the spin-1/2 antiferromagnet
AF
-AF-ferromagnet
F
and F-F-AF trimerized quantum Heisenberg chains have been investigated by means of thetransfer matrix renormalization group
TMRG
technique as well as the modified spin-wave
MSW
theory. Amagnetization plateau at
m
=1/6 for both trimerized chains is observed at low temperature. The susceptibilityand the specific heat show various behaviors for different ferromagnetic and antiferromagnetic interactions andin different magnetic fields. The TMRG results of susceptibility and the specific heat can be nicely fitted by alinear superposition of double two-level systems, where two fitting equations are proposed. Three branchexcitations, one gapless excitation and two gapful excitations, for both systems are found within the MSWtheory. It is observed that the MSW theory captures the main characteristics of the thermodynamic behaviorsat low temperatures. The TMRG results are also compared with the possible experimental data.DOI:10.1103/PhysRevB.73.134427PACS number
s
: 75.10.Jm, 75.40.Cx, 75.40.Mg
I. INTRODUCTION
Physical properties of low-dimensional magnetic materi-als have attracted considerable attention at the border of con-densed matter physics. In particular, the bond-alternatingquantum magnets with both ferromagnetic
F
and antiferro-magnetic
AF
couplings have been extensively investigatedbecause they have exhibited quite fascinating properties ow-ing to the competition of F and AF interactions. A simple AFbond-alternating chain
BAC
may be a F-AF alternatingquantum Heisenberg chain, and the spin-1/2 copper-basedcompound
IPA
CuCl
3
IPA=isopropylammonium
1
is atypical example in which the Haldane-like behavior has beenobserved. This kind of alternating chain has been activelystudied both theoretically and experimentally in the last de-cades. Another interesting antiferromagnetic BAC is theF-F-AF alternating Heisenberg chain with period
n
=3. Ac-cording to Oshikawa, Yamanaka, and Affleck 
OYA
,
2
theF-F-AF chain with spin
S
may exhibit a magnetization pla-teau at
m
=
S
 /3, where
m
is the magnetization per site. In atypical example of spin-1/2 F-F-AF chain of 3CuCl
2
·2
dx
dx
=1, 4-dioxane
with strong F coupling
 J 
and weak AFcoupling
 J 
 AF 
, however, no plateau in the low-temperaturemagnetic curve has been observed.
3
Such a breakdown of themagnetization plateau in small bond ratio of 
 J 
 AF 
 / 
 J 
 
Ref. 4
suggests that the OYA condition is only a necessary condi-tion.There is another intriguing BAC with period
n
=3, whichconsists of AF-AF-F alternations and is a ferrimagnet. Theexamples of AF-AF-F chains are
Mn
 L
2
N3
2
n
 L
=3-methylpyridine
with spin
S
=5/2,
5
 M 
4,4
bipy

N
3
2
n
bipy=bipyridine
with
=Co
S
=3/2
and Ni
S
=1
,
6
and
Mn
N
3
2
bpee

n
bpee=trans-1,2-bis
4-pyridyl
ethylene
with
S
=5/2.
7
These compounds have strong F and weak AFcouplings, and no magnetization plateaus have been seen ex-perimentally. If the ratios
 J 
 AF 
 / 
 J 
are large enough, the pla-teaus could be expected during the magnetizing process. Wenote that the plateau has been observed experimentally in aF-F-AF-AF BAC compound, Cu
3-Clpy
2
N
3
2
3-Clpy=3-Chloropyridine
,
8,9
which possesses a relatively large ra-tio
 J 
 AF 
 / 
 J 
.
10,11
Inspired by the exotic magnetic properties of the BACcompounds with period
n
=3 observed experimentally, in thispaper, we shall invoke the transfer matrix renormalizationgroup
TMRG
technique
13
to study the thermodynamicproperties of the AF-AF-F chain and F-F-AF chain, respec-tively. The rest of this paper is organized as follows. In Sec.II, we shall construct the model Hamiltonian for the trimer-ized
-
 J 
-
 J 
Heisenberg spin chain. In Sec. III, we shallpresent our TMRG results on the thermodynamic behaviorsof the systems. The comparisons between the TMRG resultsand the results of the modified spin-wave
MSW
theory willbe discussed in Sec. IV. Finally, a brief summary will begiven.
II. MODEL
Let us consider a trimerized
S
=1/2
-
 J 
-
 J 
Heisenbergquantum spin chain. The Hamiltonian of the system reads
 H 
=
 j
 J 
S
3
 j
−2
·
S
3
 j
−1
+
S
3
 j
−1
·
S
3
 j
+
S
3
 j
·
S
3
 j
+1
h
 j
S
 j z
,
1
where
and
are exchange integrals with
,
0 denotingthe antiferromagnetic coupling and
,
0 the ferromag-
PHYSICAL REVIEW B
73
, 134427
2006
1098-0121/2006/73
13
 /134427
10
 /$23.00 ©2006 The American Physical Society134427-1
 
netic coupling,
h
is the external magnetic field, and we take
g
 B
=1. The schematic spin arrangements of the system areshown in Fig. 1. When
=
 J 
=
 J 
or
 AF 
, the system be-comes a uniform
S
=1/2 Heisenberg ferrimagnetic
or anti-ferromagnetic
chain.When
 J 
, as indicated in Fig. 1, if 
=
 J 
 AF 
,
=
 J 
, it isa ferrimagnetic spin chain
i.e., the configuration is AF-AF-F
; if 
=
 J 
,
=
 J 
 AF 
, it becomes an antiferromagnetic system
i.e., the configuration is F-F-AF
. The competition of F andAF couplings in these two trimerized chains would give riseto plenty of interesting characteristics. The magnetic proper-ties of this model with
S
=1/2, 1, 3/2, and 2 in a magneticfield at zero temperature have been investigated by use of thedensity matrix renormalization group method.
12
It is the pur-pose of this paper to study the thermodynamic properties of these trimerized quantum Heisenberg spin chains by meansof the TMRG technique.
13
III. TMRG RESULTS
The TMRG method was detailed in two nice reviews,
14
and we shall not repeat the technical skills here for brevity’ssake. In our calculations, the number of kept optimal states istaken as
m
=64 for the susceptibility
 
, and
m
=80 for thespecific heat
, where the width of the imaginary time sliceis taken as
=0.1. We have used different
m
and
to verifythe accuracy of calculations. At high temperature, the errorcaused by the Trotter-Suzuki decomposition is important andis of the order
3
for a fixed
m
. At low temperature, the errorresulting from the basis truncation becomes important, whichdrops exponentially with increasing
m
initially and reachesto a finite value. The Trotter-Suzuki error is less than 10
−3
,and the truncation error is smaller than 10
−6
in our calcula-tions. The physical quantities presented below are calculateddown to
=0.025
in units of 
.
IV. MAGNETIZATION
Figure 2
a
shows the magnetization per site
m
as a func-tion of magnetic field
h
at different temperatures for the AF-AF-F chain with
 AF 
 / 
 J 
=1. At zero temperature, a magneti-zation plateau at
m
=1/6 was observed.
12
As illustrated inFig. 1
a
, the ground state of the
S
=1/2 AF-AF-F chain inthe absence of the magnetic field corresponds to
m
=1/6.When the external field is applied, the ground state with
m
=1/6 still persists for
h
 / 
 J 
1.3, which is consistent withthe OYA condition.
2
For
h
 / 
 J 
1.3 the plateau state is de-structed, and
m
h
increases rapidly with increasing the field.When the field is increased to
h
 / 
 J 
=1.6,
m
h
becomes satu-rated, and the ground state becomes a fully polarized state.When the temperature is increased, the magnetization pla-teau retains at low temperature and is gradually smeared outat high temperature owing to the thermal fluctuations. It isworth noting that the magnetization
m
h
as a function of 
h
at finite temperature starts from zero; that is nothing but theresult of Mermin-Wagner theorem.Figure 2
b
gives the temperature dependence of the mag-netization
m
under different magnetic fields for the AF-AF-F chain with
 AF 
 / 
 J 
=1. It can be seen that
m
behavesdistinctly for different ranges of the external field. At
h
0.6,
m
first decreases rapidly and then declines slowlywith increasing temperature; at 0.6
h
1.4,
m
first in-creases and then declines slowly with increasing tempera-ture; at
h
1.4,
m
declines with increasing temperature.At
h
=0.6 and 1.4,
m
appears to remain constant with zerocurvature at low temperature and declines slowly with tem-perature. It is found that just below and above
h
=0.6 and 1.4,the curvature of 
m
changes abruptly with opposite signs,implying that
h
=0.6 and 1.4 could be viewed as the cross-over fields. This observation is also consistent with Fig. 2
a
,where there are two crossing points in the curves for differ-ent temperatures at
h
=0.6 and 1.4.Figure 3
a
shows the field dependence of the magnetiza-tion per site
m
h
at different temperatures for the F-F-AFchain with
 AF 
 / 
 J 
=1. A magnetization plateau at
m
=1/6 isalso observed at zero temperature. As indicated in Fig. 1
b
,the ground state of the
S
=1/2 AF-AF-F chain in the absenceof a magnetic field corresponds to
m
=0. With increasing themagnetic field,
m
first increases until
m
=1/6 at
h
 / 
 J 
0.2,then goes into the plateau state with
m
=1/6 for
h
 / 
 J 
0.7,beyond which the plateau state is destroyed, and
m
h
thenincreases rapidly to a saturation at
h
 / 
 J 
=0.8 where the sys-tem becomes fully polarized. The occurrence of the plateaustate with
m
=1/6 is also consistent with the OYA condition.
2
It is seen that at low temperature the magnetization plateaustill persists, though the width of the plateau is getting nar-row. At high temperature, the plateau is gradually smearedout by thermal fluctuations, and
m
h
increases nonmono-
FIG. 1. Spin arrangements of the
-
 J 
-
 J 
trimerized spin chainwith
S
=1/2, where
denotes spin up and
denotes spin down,
and
are exchange couplings.
a
AF-AF-F chain,
=
 J 
 AF 
,
=
 J 
;
b
F-F-AF chain,
=
 J 
,
=
 J 
 AF 
.FIG. 2.
Color online
For the AF-AF-F chain with
 AF 
 / 
 J 
=1:
a
the magnetization per site
m
as a function of magnetic field
h
atdifferent temperatures: and
b
the temperature dependence of 
m
under different magnetic fields.GU, SU, AND GAO PHYSICAL REVIEW B
73
, 134427
2006
134427-2
 
tonically until the saturation with increasing the magneticfield.The temperature dependence of the magnetization per site
m
under different fields for the F-F-AF chain with
 J 
 AF 
 / 
 J 
=1 is presented in Fig. 3
b
. One may see that
m
shows different behaviors at low temperature in differentranges of the magnetic field. At
h
0.2,
m
increases firstand then declines smoothly with increasing temperature; at0.2
h
0.4,
m
decreases dramatically at low tempera-ture and then slowly with increasing temperature; at 0.4
h
0.7,
m
increases at low temperature and then de-clines slowly with increasing temperature; at
h
0.7,
m
declines remarkably with increasing temperature. At
h
=0.4and 0.7,
m
remains almost unchanged at lower tempera-ture and then declines slowly with increasing
. Again, thecurvature of 
m
changes abruptly with opposite signs justbelow and above
h
=0.4 and 0.7. The results presented in Fig.3
b
suggest that at low temperature the system may enterinto different states in different ranges of the magnetic field;namely, for
h
0.2, the system is in an ordering state; for0.2
h
0.4 the system could go into the spin-canting state;for 0.4
h
0.7 the system enters into the plateau statewhere the excitations are gapful; and for
h
0.7 the systemgoes into another ordering state before saturation.It is interesting to note that the magnetization as a func-tion of magnetic field and temperature exhibits different be-haviors for the AF-AF-F chain and the F-F-AF chain, for theformer is a ferrimagnet, while the latter is an antiferromag-net. However, both systems show a magnetization plateauwith
m
=1/6 at low temperature, being in agreement with theOYA condition.
V. SUSCEPTIBILITY
Let us now present the TMRG results of the susceptibility
 
as a function of temperature
for the AF-AF-F chain.In the absence of the magnetic field, the susceptibility di-verges when the temperature tends to zero and, with increas-ing temperature,
 
decreases rapidly, as shown in Fig. 4
a
.For different
 AF 
 / 
 J 
,
 
exhibits similar behaviors at low
, but distinct behaviors at moderate
, as manifested in theinset of Fig. 4
a
, where
 
versus
is plotted for various
 J 
 AF 
 / 
 J 
, and a low-
divergence and a round minimum areobserved for
 AF 
 / 
 J 
1, indicating that when the F interac-tion
predominates, the system shows a ferromagnetic be-havior; when the AF interaction
 AF 
is predominant, the sys-tem falls into a trimerized bond state. In the presence of themagnetic field, the susceptibility
 
shows quite different be-haviors, as presented in Figs. 4
b
and 4
c
at
 AF 
 / 
 J 
=1.Unlike the case of 
h
=0,
 
under nonzero
h
exhibits a peak atlow temperature except
h
=0.6 and 1.4 where with increasing
,
 
first increases and then drops slowly for the former andgoes to divergence at low temperature for the latter. With theincrease of 
h
, the peak of 
 
appears to become rounded, andthe peak height of 
 
gets suppressed for
h
0.6, then in-creased for 0.6
h
1.4, and then becomes suppressed againfor
h
1.4. These observations show again that the systemcan enter into different states within different ranges of themagnetic field.For the F-F-AF chain, the temperature dependence of thesusceptibility
 
for different
 AF 
 / 
 J 
and
h
is shown in Figs.4
d
–4
, respectively. In the absence of the magnetic field,the susceptibility reveals peaks at low temperature for differ-ent
 AF 
 / 
 J 
, and
 
=0 at
=0. When
 AF 
 / 
 J 
is either smalleror larger, e.g.,
 AF 
 / 
 J 
=0.25, 2, 4,
 
shows one peak; while
 J 
 AF 
 / 
 J 
=0.5 and 1,
 
shows a double-peak structure, as mani-fested in Fig. 4
d
. The calculated results indicate that thesystem shows an AF behavior. It seems that the double-peak structure comes from the two different kinds of excitationsinduced by the competition between F and AF interactions.In the presence of the magnetic field, the temperature depen-dence of the susceptibility
 
at
 AF 
 / 
 J 
=1 for different exter-
FIG. 3.
Color online
For the F-F-AF chain with
 AF 
 / 
 J 
=1:
a
the magnetization per site
m
as a function of the magnetic field atdifferent temperatures and
b
the temperature dependence of 
m
under different fields.FIG. 4.
Color online
The temperature dependence of the sus-ceptibility
 
. For the AF-AF-F chain
a
at
h
=0 for different
 AF 
 / 
 J 
and
b
and
c
at
 AF 
 / 
 J 
=1 for different external fields, where theinset of 
a
depicts
 
against
for different
 AF 
 / 
 J 
. For theF-F-AF chain
d
at
h
=0 for different
 AF 
 / 
 J 
and
e
and
at
 J 
 AF 
 / 
 J 
=1 for different external fields.THERMODYNAMICS OF SPIN-1/2 ANTIFERROMAGNET-
¼
PHYSICAL REVIEW B
73
, 134427
2006
134427-3

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