ARTICLE IN PRESS

Journal of Magnetism and Magnetic Materials 320 (2008) 2149–2154

www.elsevier.com/locate/jmmm

Monte Carlo simulation of magnetic ordering in the Gd3Fe5O12 Ising

ferrite with garnet structure
Nicolae Stanicaa,, Fanica Cimpoesua, Gianina Dobrescua,
Gabriel Munteanua, Soong-Hyuck Suhb
a
Institute of Physical Chemistry, Coordination Chemistry, Splaiul Independentei 202, Bucharest 77208, Romania
b
Department of Chemical Engineering Keimyung University, Taegu 704-701, Republic of Korea
Received 27 August 2007; received in revised form 11 March 2008
Available online 8 April 2008

Abstract

The simulation of magnetic properties in extended quantum spin networks can be done in good conditions with Ising models within
Monte Carlo–Metropolis algorithms, as our systematic studies, employing original computer codes, proved. The present analysis
provides interesting insights into the exchange interactions governing the magnetic behavior of the Gd3Fe5O12 system, taken as a
prototype for ferrites with garnet structure. Effective exchange interaction parameters are estimated by fitting the computed with
experimental compensation temperature and temperature dependence of the magnetization.
r 2008 Elsevier B.V. All rights reserved.

Keywords: Ferrimagnet; Garnet-type lattice; Ising Hamiltonian; Monte Carlo algorithms

1. Introduction finite size and low-dimensionality effects. Here we present a

Cubic iron garnets based on various rare-earth ions form
a prototypic class of ferrimagnetic oxides with applications
in magneto-optical devices, waveguide optical isolators and
magnetic bubble memories [1]. The study of ultrathin
metallic magnetic films is an active field, many efforts being
devoted to investigate the dimensionality and interfacial
effects, anisotropy, giant magnetoresistance and magneto-
optical properties [2]. At low dimensionality the properties
depart from those of bulk materials, due to the new balance
of magnetic interactions. Therefore, thin magnetic oxides
are interesting study objects, both in fundamental and in
application aspects.
The Monte Carlo (MC) simulation of magnetic ordering
is a valuable tool for explanatory and predictive insight
into the properties of Ising ferrites and related materials.
Due to good tractability in large-scale calculations, the MC
procedure coupled with Ising approach is suitable to design
various numerical experiments, e.g. the simulation of the
Corresponding author. Tel./fax: +40 21 312 11 47.
E-mail address: nstanica@icf.ro (N. Stanica).
case study on finite size portions of gadolinium iron garnet,
Gd3Fe5O12, giving a systematic account of spin Hamilto-
nian parameters, in relationship with experimental magne-
tization curve details.
It is worth recalling some generalities about the garnet
crystal structure. Thus, for a general formula A3B3X2O12,
with ideal O10 h Ia3d space group, the A ions occupy
distorted cube sites, while B and X octahedral and
tetrahedral ones, respectively [3,4]. In the rare-earth iron
garnets (REIG) Ln3Fe5O12 and ytrium iron garnet
Y3Fe5O12 (YIG) [5], the FeIII ions show octahedral or
tetrahedral environment, while the rare-earth ions are in
the centers of deformed cubes. Depending on the manner
of counting the anion neighborhood, i.e. including the
slightly more distant oxygen centers, the lanthanide
environment can also be considered a dodecahedral
distorted type. The ions placed in octahedral and
tetrahedral positions are antiferromagnetically coupled
[6,7]. In REIG, the iron sublattice is the same as in YIG
systems and the magnetic moment of Ln3+ set is
antiparallel to the total magnetic moment of the iron
sublattices [8].

0304-8853/$ - see front matter r 2008 Elsevier B.V. All rights reserved.
doi:10.1016/j.jmmm.2008.03.045
 ARTICLE IN PRESS
2150 N. Stanica et al. / Journal of Magnetism and Magnetic Materials 320 (2008) 2149–2154

parameters of the iron sublattice, taken transferable from

previous analyses of the YIG system [10,11]. The YIG
system represents the diamagnetic reference for the
trivalent ions, adding here the new quantum spin of Gd
(III) as a new step in the systematization of magnetism in
REIG complex lattices.

2. Result and discussion

Following the well-known crystallographic notation of

the garnet lattice sites, the octahedral FeIII ions will take
the ‘‘a’’ label, while the tetrahedral FeIII centers the ‘‘d’’
one. The dodecahedrally coordinated GdIII ions will be
marked by ‘‘c’’ label.
For each site, of type r(r=a, d or c) and a given order
number r (1prp512 or 1728, respectively, for 8 or 27 full
cubic elementary cell (FCEC) [10,11,26]), having the
system in general configuration, ascribed by the set Sz of
Fig. 1. Gd3Fe5O12 unit cell.
all-site spin projections, one may assign a site Ising energy,
as follows:
In order to define the topology of the generated clusters,
taken as large multiples of the unit cell, the crystal data X
na X
nd
E Ising
rðrÞ fS z g ¼  2J ra SrðrÞ aðiÞ
z S z  2J rd SrðrÞ
z Sz
dðjÞ
from Ref. [9] were used. i¼1 j¼1
Based on these crystal data for ferrimagnetic Y3Fe5O12,
X
nc
a useful drawing of the unit cell of Gd3Fe5O12 is obtained S rðrÞ cðkÞ
 2J rc z Sz , (1)
(Fig. 1). k¼1
One of us (NS) developed a FORTRAN computer code,
where the sums running over all coupling types, with a, d
and initiated a systematic investigation of related prototype
and c ions, of corresponding order indices i, j, k,
systems in a series of papers [10,11,26]. The Ising Spin
respectively, are found in the neighborhood of the
model is appropriate for the systems with magnetic
accounted r(r) center. The quantities labeled by na, nd
anisotropy, as the networks behaving as magnets implicitly
and nc, respectively, are the coordination numbers.
are. Besides, it can account for transition to long-range
The magnetic field will add the Zeeman term on each ion
order at a finite, non-zero temperature [12]. The MC
technique , based on the Metropolis algorithm [13], E Zeeman
rðrÞ fSz g ¼ grðrÞ mB H z S rðrÞ
z . (2)
generates a sampling of states following the Boltzmann
distribution that preferentially contains configurations The energy of the given configuration Sz can be written
which minimize the interaction energy of the system and as
bring important contribution to the magnetization at X 1 Ising

Zeeman
temperature T [14]. EfS z g ¼ E rðrÞ fSz g þ E rðrÞ fS z g , (3)
r
2
The modeling with appropriate Hamiltonians such as the
Ising one is expected to illuminate more complex intricacies where the 12 factor in the Ising term summation is taken in
related with magnetic anisotropy [15], spin canting [16] and order to eliminate the double count of coupling interac-
other effects that determine the properties of a magnet tions. The spin on a and d centers is 52, meaning that the Saz
[17,18], from macroscopic respects to nanoscale and the and Sdz spin projections take values in the (752, 732, 712)
microscopic causalities [19,20]. Particularly, the inadequa- set. For GdIII, the spin 72 implies the (772, 752, 732, 712) set
cies of the traditional molecular-field models must be noted for the Scz spin projections.
[21]. For instance, due to the negligence of the energy We have considered the following nearest-neighbor
associated with short-range order, such models lead to a exchange parameters: Jad, Jdc, for antiferromagnetic
large overestimation of the ordering temperature. interactions and Jac, Jaa, Jdd, Jcc for ferromagnetic
We shall demonstrate that Ising–MC simulation based interactions.
on the Metropolis algorithm gives the possibility to In order to minimize the errors related to the edge
determine the Néel (or Curie) temperature TN (TC), the perturbation in finite samples and accelerate convergence
compensation temperature Tcomp [29] and the variation of towards the infinite lattice limit, periodic boundary
the spontaneous sublattice magnetizations or of the conditions (PBC) were adopted [22]. The calculations are
magnetic susceptibility with temperature. The results of performed on large clusters, multiplying in all directions
MC simulations on the Ising ferrimagnet represented by the FCEC and adding the periodic boundary links, that
the Gd3Fe5O12 case (GdIG) are initiated starting from the enforce the formal topological contact between opposed
 ARTICLE IN PRESS
N. Stanica et al. / Journal of Magnetism and Magnetic Materials 320 (2008) 2149–2154 2151

margins of the whole cube. The simulations were per- sweeping through the lattice and flipping the spins one at a
formed on such periodic boundary ‘‘garnet lattice’’ finite time, according to the heat-bath algorithm. To do one
samples with 512 (8 FCEC) or 1728 (27 FCEC) sites. To sweep implies to visit randomly all the spins, every spin at
obtain stable results, the optimal sizes of the samples were least once. The parameters Jad, Jaa, Jdd, Jac, Jdc were
determined by carrying out simulations on a range of replaced by following reduced parameters:
different sample sizes. The minimum size that showed a
kT J aa J dd J ac jJ dc j
finite-size effect for the studied reduced temperature range P0  ; P1  ; P2  ; P3 ¼ ; P4 ¼ .
jJ ad j jJ ad j jJ ad j jJ ad j jJ ad j
kT/|Jab| was even for one FCEC only.
The results presented in this work are obtained using 8 (6)
FCEC samples. In order to check the size consistency For Gd3Fe5O12 case, parameters P1 and P2 were kept
statistics, we also tried the 27 FCEC sample in the same frozen at the respective 0.05 and 0.11 values [11], obtained
run-time (about 100 h for each case). The results are found from comparison between simulated and experimental
to be practically the same in both cases, certifying the data [24].
reliability of the obtained parameters and data (critical and We present the results of 183 runs for a sample with 8
compensation temperatures, magnetizations or susceptibil- FCEC, where P3 and P4 are fixed for each run at one of the
ities). For the accuracy of the present study and its aims values presented in Table 1 for the first 153 sets; more 30
using the 8 FCEC samples and PBC seems to be a good runs for the compensation temperature parameter (P0)comp
choice as far as the results obtained using large samples, in in the proximity of 5.6 value along the linear curve between
the same run-time, are not different. The determination of P3 and P4 reduced exchange parameters are also included
efficient size sample is important since CPU time increases in Fig. 2. P0 is varied by Eq. (4), which gives ‘‘the cooling
significantly with the size of the MC problem. For each rate’’.
site, at least 104 MC steps were performed while the first The critical temperatures, Tc or (P0)critkTc/|Jad|, were
5  103 ones were discarded as the initial transient stage located at the inflexion point in M versus T curve [25],
[22]. To avoid freezing of the spin configuration, we have yielding practically the same value, 11.2 [11], for all the 183
used a low cooling rate, according to the following runs.
equation: In Gd3Fe5O12 case, there is another significant material
ðP0 Þiþ1 ¼ 0:99  ðP0 Þi , (4) data, (P0)compkTcomp/|Jad|9, where Tcomp is the compen-
sation temperature (TcompoTc); at Tcomp, the three
where P0 ¼ kT/|Jad| is the reduced temperature parameter. sublattice magnetizations cancel out to other [29].
The FORTRAN code allows terms accounting for The internal magnetic interaction energy, the specific
noncollinear configurations. However, it was reasonable magnetic heat, the sublattice magnetizations and their
to fit the data on YIG and GdIG garnets assuming sum, as well as the associated susceptibilities, are cal-
collinear spin arrangement, because GdIII has no intrinsic culated with equations given elsewhere [26]. Variation of
anisotropy. At the same time, one must foresee that in the (P0)compkTcomp/|Jad| with P3 ¼ Jac/|Jad| and P4 ¼ |Jdc|/
case of other rare-earth garnets the saturation magnetiza- |Jad| is shown in Figs. 2 and 3. These results are confirmed
tion calculated at 0 K from the Nèel model, for example, is for layered, bimetallic ferrimagnets [27] that show both com-
different from that observed experimentally. This discre- pensate and non-compensate behavior at low temperatures.
pancy has been attributed [20] to canting within the ‘‘c’’ The results represented in Fig. 2 are well fitted with a
sublattice, due to the strong anisotropy field of LnIII ions. plane equation
In order to avoid the over-parameterization, we system-
atically considered parameter transferability from previous kT comp J ac jJ dc j
¼ 100:7  þ 137:3   3:1, (7)
results [5,17,23] imposing also Jcc=0. For the Y3F5O12 jJ ad j jJ ad j jJ ad j
case, Jad, Jaa and Jdd have been computed [11] from obtained by a linear least-squares fit.
comparison between simulated and experimental data [24]. From the intersection between this plane and an
Since amongst the rare-earth iron garnets Tc is approxi- horizontal one defined by (kTcomp/|Jad|) 5.6 for Gd3Fe5O12,
mately constant, it can be assumed that the FeIII–FeIII corresponding to experimental values [18,24]
interaction exchange parameter Jad is dominant; thus, the
value obtained from the Y3Fe5O12 case remains constant T Gd Gd
comp ¼ 280 K and T Curie ¼ 560 K,
  !
for Gd3Fe5O12 and for all the REIGs. kT Curie
For each MC step, one site of the lattice is randomly ¼ 11:2 , (8)
jJ ad j Gd3 Fe5 O12
picked and the spin state is changed. If this event produces
a lower energy, the change is accepted automatically; if not, one obtains the relation (9) between P4 and P3:
the change is accepted with the probability [13]
P4 ¼ 0:73 P3 þ 0:063, (9)
p ¼ eDE=kT , (5)
which is the line shown in Fig. 3.
where DE is the energy difference between the new and the Fig. 3 shows the P4 vs. P3 parametric correlation,
old spin state. Configurations were generated by randomly obtained as described in text from the intersection between
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Table 1
The first 153 runs with the compensation temperature (P0)comp obtained as a function of reduced exchange parameters P3 and P4

P3 P4

.000 .005 .010 .015 .020 .025 .030 .035 .040 .045 .050 .055 .060 .065
.000 0.3325 1.0190 1.706 2.392 3.079 3.765 4.4520 5.160 5.82
.005 0.1495 0.8360 1.5220 2.209 2.896 3.582 4.269 4.9550 5.650
.010 0.6530 1.3400 2.0260 2.713 3.399 4.086 4.900 5.5000 6.060
.015 0.4700 1.1570 1.8430 2.5300 3.216 3.903 4.710 5.180 5.9100 6.630
.020 0.2870 0.9735 1.6600 2.3470 3.0330 3.720 4.406 5.210 5.730 6.3000 7.260
.025 0.1040 0.7905 1.4770 2.1640 2.8500 3.5360 4.223 4.950 5.590 6.240 6.8300 7.790
.030 0.6075 1.2940 1.9800 2.6670 3.3530 4.0400 4.835 5.450 6.000 6.730 7.6700 8.270
.035 0.4245 1.1110 1.7980 2.4840 3.1710 3.8570 4.6850 5.235 5.940 6.630 7.260 7.9760
.040 0.9280 1.6150 2.3010 2.9880 3.6740 4.4400 5.0500 5.760 6.370 7.040 7.793
.045 1.4320 2.1180 2.8050 3.4910 4.1780 4.9250 5.5050 6.180 7.075 7.670
.050 1.9350 2.6220 3.3080 3.9940 4.7500 5.4200 6.0600 6.665 7.630
.055 2.4380 3.1250 3.8120 4.5500 5.2350 5.8000 6.5300 7.260
.060 2.9420 3.6290 4.4400 5.0500 5.8000 6.4000 6.9700
.065 3.4460 4.2200 4.8100 5.4800 6.1500 6.9700
.070 4.0500 4.6200 5.3150 6.0600 6.6950
.075 4.4400 5.1600 5.8500 6.4650
.080 4.9500 5.5050 6.3000 7.2200
.085 5.4500 6.1800 6.8330
.090 5.9400 6.8300

8 8

6
6
(P0)comp

4
(P0)comp

2
2 0.07
0.06
0.05
0.04 -0.01
0.100 0.00
0.03 0.01
0 0.02 P4 0.08
0.02
0.00 0.06 0.03
0.02 0.01
0.04 0.04 0.04
0.00 P4
0.06 0.05
P 0.08 P 0.02
-0.01 3 0.06
0.10
0.01 0.07

Fig. 2. The compensation temperature parameter (P0)comp ¼ kTcomp/|Jad| obtained as a function of reduced exchange parameters P3 ¼ Jac/|Jad| and
P4 ¼ |Jdc|/|Jad|. (b) is a rotated form of (a) in order to see its planar shape.)

kTcomp/|Jad| plane and a horizontal plane described by
(kTcomp/|Jad|) 5.6 for Gd3Fe5O12.
Below the Nèel temperature of a collinear ferrimagnet,
there is a spontaneous magnetization, like in the ferro-
magnets. However, in this case the magnetization is the
vector sum of the magnetizations of the three sublattices
and therefore has the magnitude given by
M S_Res ¼ jM S_c  jM S_d  M S_a jj.
Because the sublattice magnetizations have quite differ-
ent temperature dependences, the MS vs. T curves are not
restricted to a Brillouin-type shape, as in the case of
ferromagnets.
It was shown [28] that, using the molecular field
approximation, the MS vs. T data could be fitted with
more than one set of exchange constants. Consequently, it
was necessarily to note that based on the actual Ising
(10) model and MC–Metropolis procedure, the computed MS
 ARTICLE IN PRESS
N. Stanica et al. / Journal of Magnetism and Magnetic Materials 320 (2008) 2149–2154 2153

20
0.07

Resultant and sublattices magnetizations / μB

15
0.06 P4= - 0.728∗P3 + 0.063
0.05 10
P4 = | Jdc | / | Jad |

0.04 5

0.03 0

0.02 -5

0.01 -10
0.00 resultant magnetization
-15 dodecahedral Gd(24c) sublattice magnetization
-0.01 tetrahedral Fe2(24d) sublattice magnetization
0.00 0.02 0.04 0.06 0.08 0.10 -20 octahedral Fe1(16a) sublattice magnetization

P3 = | Jac | / | Jad |
0 100 200 300 400 500 600 700
Fig. 3. The linear dependence of P4 vs. P3 parameters yielding the same T/K
compensation temperature (P0)comp ¼ kTComp/|Jad| ¼ 5.6.
Fig. 5. Calculated resultant and sublattice spontaneous magnetizations,
respectively, MS_res, MS_a, MS_d, MS_c, as functions of temperature.

18
magnetization of the unsaturated sites decreases with T
16 faster than that of the saturated sites, so that MS_Res
Magnetization / chemical formula / μB

14
calculated decreases if it is parallel to the unsaturated sites (Fig. 5).
experimental data for G3Fe5O12d

12 3. Conclusions
10
(1) We have demonstrated that a simple model can
8
reproduce the ferrimagnetic behavior of garnets,
6 particularly for Gd3Fe5O12 case. Stable results explain-
ing the behavior of Gd3Fe5O12 garnet were obtained
4
using an Ising model with MC procedure.
2 (2) The parameters corresponding to iron network sub-
system Jad, Jaa, and Jdd were taken by transferability
0
from previous [11] analyzed magnetic data on
-2 Y3Fe5O12 [24]. The new parameters for Gd3Fe5O12
-100 0 100 200 300 400 500 600 700 are Jac and Jdc, considering the spins in collinear
T/K arrangement.
Fig. 4. Calculated and experimental [24] resultant spontaneous magneti- (3) Further related work will consider the next intricacies
zation in Bohr magnetons as a function of temperature, MS_res [mB] vs. T of modeling the REIG magnetism, such as the
[K]. anisotropy effects in magnetization vs. temperature
dependence. With the outlined procedure, it is also
possible to study the magnetic properties of 1D or 2D
samples, in order to understand dimensionality and
vs. T curves show distinct dependences on the set of
anisotropy effects.
exchange constants. Thus, the fit (Fig. 4) of simulated data
with the experimental ones [24] becomes unique for the
corresponding reduced parameters
Acknowledgments
kT J aa J dd
P0  ¼ 11:2; P1  ¼ 0:05; P2  ¼ 0:11,
jJ ad j jJ ad j jJ ad j This work was supported by the CNCSIS-UEFISCU
and for the corresponding absolute values: ‘‘IDEI’’ 874/2007 research grant.

J ad ¼ 34:7 cm1 ; J aa ¼ 1:7 cm1 ; J dd ¼ 3:9 cm1 . References

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