Physica E 148 (2023) 115635

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Physica E: Low-dimensional Systems and Nanostructures

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Experimental and theoretical studies of structural, electronic and magnetic

properties of RE2NiCrO6 (RE= ce, Pr and Nd) double perovskites
M. Irfan a, G. Murtaza a, *, Nawaz Muhammad a, Shaista Tahir a, Hafiz Hamid Raza a, B. Sabir b,
Muryam Iftikhar a, S. Sharif c
a
Centre for Advanced Studies in Physics, GC University, Lahore, Pakistan
b
Department of Physics, University of South Florida Interdisciplinary Sciences, USA
c
Department of Physics, GC University Lahore, Pakistan

A R T I C L E I N F O A B S T R A C T

Handling editor: M.W. Wu The structural, electronic and magnetic properties of the double perovskites RE2NiCrO6 (RE = Ce, Pr and Nd)
have been investigated using the experimental route and density functional theory (DFT) approach. The hy­
Keywords: drothermal method was used for the synthesis process. X-ray diffraction results confirm the orthorhombic
Double perovskites structure of the studied compounds. Scanning Electron Microscopy (SEM) images show that well shaped particles
Hydrothermal synthesis
are formed, while Energy Dispersive Spectroscopy (EDS) mapping confirms the existence of Ce, Pr, Nd, Ni, Cr,
Density functional theory
and O with the appropriate compositions. For DFT calculations we have used the full potential linearized
Crystal structure
Optical energy band gap augmented plane wave (FP-LAPW) method implemented in the WIEN2k code. The spin polarized electronic
structures and density of states results revealed the half metallic nature of compounds. The spins states show the
ferromagnetic coupling between the Ni and Cr ions. The hysteresis curves of all the compounds also confirm the
ferromagnetic nature. The calculated values of magnetic saturation for RE2NiCrO6 (RE = Ce, Pr and Nd) double
perovskite oxides were found to be 5.96 emu/g, 7.93 emu/g and 9.95 emu/g respectively The half-metallic
nature and suitable values of magnetic saturation demonstrate that RE2NiCrO6 (RE = Ce, Pr and Nd) double
perovskite oxides are suitable for spintronic applications.

1. Introduction has only been demonstrated by the two families of materials known as
double perovskites and Heusler alloys [9]. In the field of spintronics,
A 100% spin-polarized current is an important feature in the modern double perovskites have the ability to make significant advances
spin based data storage devices that are required for probabilistic because they can be used in tunnelling magnetoresistance based devices
computing and quantum information processing [1,2]. The only way to and as a spin injector [10,11]. Double perovskites are known to display a
achieve 100% spin polarized current is that one should use half metals large number of exotic properties such as ferroelectricity, colossal
[3]. Due to their completely spin-polarized (100%) Fermi surfaces, these magnetoresistance, and high Tc superconductivity [12].
materials exhibit metallic behavior in one spin channel and semi­ Recently, double perovskite oxides having rare earth metals such as
conductor or insulator behavior in the other spin channel. There have RE2TMnO6 (T = Co or Ni) [13,14] have received much attention and it is
been certain half-metals developed so far, such as diluted magnetic observed that these are potential candidates for different multifunc­
semiconductors (DMS) [4], transition metal oxides including spinel [5], tional materials such as excellent magneto-dielectric, promising mag­
perovskites [6] and rutile [7] compounds. However, ferromagnetism netocaloric performances, large magnetoresistance, etc. First principle
may be found in all of these half-metals. The formation of the half-metals investigations were used by J. wang et al. [15] to investigate the
with various magnetic properties will allow us to develop very efficient different properties of La2NiCrO6 double perovskite and it was found
spintronic devices. that it exhibits half metallic characteristics. By using electron correlation
Materials having transition temperatures Tc above room temperature the impact of the cations ordering was illustrated by the Cr and Ni atoms
and half-metallic ground states having fully spin polarized conduction arranged at [111] and [001] positions, respectively. Magnetic properties
electrons are very rare in nature [8]. This unique set of characteristics reveal the ferromagnetic nature of La2NiCrO6 double perovskite.

* Corresponding author.
E-mail address: [email protected] (G. Murtaza).

https://doi.org/10.1016/j.physe.2022.115635
Received 20 October 2022; Received in revised form 23 December 2022; Accepted 28 December 2022
Available online 29 December 2022
1386-9477/© 2022 Published by Elsevier B.V.
M. Irfan et al. Physica E: Low-dimensional Systems and Nanostructures 148 (2023) 115635

Ramesh at el [16]. synthesized the nanoparticles of Gd2MnFeO6 by using

the co-precipitation method and later used DFT calculations to study the
electronic and magnetic properties of the compound. The material’s
orthorhombic crystal structure was revealed by X-ray diffraction. The
spin polarized electronic band structure of Gd2MnFeO6 shows that it has
a half metallic nature. The [M-T] graph depicts the compound’s ferro­
magnetic nature and it was concluded that it can be used in spintronic
applications.
It is found from the literature that La2NiCrO6 [15], Nd2CoMnO6 [17],
Pr2FeCrO6 [18], Gd2FeCrO6 [19], Pr2FeMnO6 [20] and R2NiMnO6 (R =
Pr, Nd and Y) [21] double perovskites have demonstrated remarkable
magnetic characteristics among other double perovskites due to the
presence of different 3d transition elements in their crystal structure.
Even though scientists have successfully synthesized a number of double
perovskites having applications in spintronic based devices, up to our
best knowledge no study on the RE2NiCrO6 (RE = Ce, Pr and Nd) double
perovskites have been reported yet. In the present paper, we have syn­
thesized RE2NiCrO6 (RE = Ce, Pr, and Nd) double perovskites using a
hydrothermal route and investigated their structural, electronic, and Fig. 1. XRD patterns of the RE2NiCrO6 (RE = Ce, Pr, and Nd) double perov­
magnetic properties through DFT simulation code. skite oxides.

2. Methodology 0.0001 Ry, respectively.

2.1. Experimental methodology 3. Results and discussion

The hydrothermal method was used for the synthesis of RE2NiCrO6 3.1. Structural analysis
(RE = Ce, Pr and Nd) double perovskites. The general formula shown
below was used to determine the required weight of the chemicals which The Goldschmidt factor (t) can be used to get information about the
are used in the synthesis process. structure of double perovskites. The tolerance factor is typically 1, for
Molarity × Molecular weight × volume of solvent cubic structures and 1.00 > t > 0.97 for tetragonal structures. The oc­
Required Weight = (1) tahedrons are twisted or tilted when the tolerance factor is less than
1000
0.97, which causes lower symmetries like monoclinic or orthorhombic.
Ce(NO3)3⋅6H2O, Ni(NO3)2⋅6H2O and Cr(NO3)3⋅6H2O were dissolved The formula given below was used to find the values of the tolerance
into 50 ml of distilled water having the stoichiometric ratio of 2:1:1. factor [24],
These precursors were fully dissolved with the help of magnetic stirrer at
room temperature and then citric acid and ethylene glycol were added rA + rO
t = √̅̅̅( rNi +rCr ) (2)
into the solution in the following ratio 1(metal ions): 1(citric acid): 4 2 2 + rO
(ethylene glycol) [22]. Again the solution was stirred for 1 h at room
temperature and then it was transferred into a 100 ml stainless steel- where rA represent the ionic radii of Ce, Pr and Nd while rNi, rCr, and rO
Teflon lined autoclave. The autoclave was sealed up and treated hy­ are ionic radii of Ni, Cr, and O. Tolerance factor (t) was calculated by
drothermally for 24 h at 1000 ◦ C, and then it was allowed to cool using the following ionic radii: 1.01 Å (Ce+3), 0.99 Å (Pr+3), 0.98 Å
naturally at room temperature. The resulting product was then dried (Nd+3), 0.60 Å (Ni+3), 0.62 Å (Cr+3), and 1.40 Å (O− 2). The calculated
overnight in an oven at 150 ◦ C after being washed many times with values of the tolerance factors were found 0.85, 0.84, and 0.84,
ethanol and deionized water to increase the product purity. After drying respectively for RE2NiCrO6 (RE = Ce, Pr, and Nd) double perovskites,
the product was ground with the help of a mortar and pestle. The indicating that the compounds have monoclinic or orthorhombic
resultant powder was sintered at 1000 ◦ C for 6 h as the last step in the structures.
sample preparation process. The compounds Pr2NiCrO6 and Nd2NiCrO6 Fig. 1 shows the XRD patterns of the double perovskite oxides. All of
were also synthesized using the same process. the compounds have shown sharp peaks that resembled the crystallinity
of the material. XRD spectrum reveals that all three compounds exhibit
orthorhombic structures and belong to pbnm space group [25]. All the
2.2. Computational methodology
compounds exhibit orientations such as, [(110), (112), (022), (220),
(310), (312), (224), and (420)] which are consistent with JCPDS card no
Computational calculations were performed using the WIEN2k code,
(00-089-1442). The Debye-Scherrer equation was used for the average
which is an implementation within the scheme of DFT. Self-consistent
crystallite size calculations.
calculations were carried out by full-potential linearized augmented
plane wave (FP-LAPW), in order to calculate the structural character­ Kλ
D= (3)
istics [23]. The equilibrium volume was calculated using Brich-Murna­ β cos θ
ghan’s equation. The structural parameters which were obtained from
the XRD spectrum of the compounds are used for the DFT calculations. Where D is the average crystallite size, K is the Scherrer constant, λ is the
The space of the unit cell was divided into two regions known as the radiation wavelength, β is FWHM (full width half maximum), and θ is
interstitial region (IR) and muffin tin radius (RMT). The value of the the Bragg angle. RE2NiCrO6 (RE = Ce, Pr, and Nd) double perovskites
muffin tin radius was set in such a way that there is no overlap between were found to have average crystallite sizes of 30.46 nm, 29.36 nm, and
atomic spheres. The cut off energy was used as − 9.0 Ry and 1000 32.21 nm, respectively.
k-points were used to have a k-mesh of (10 × 10 × 10) in the first
Brillouin zone. The converging limit was set as (Rmt × Kmax = 7.0) to 3.2. Computational structural properties
investigate the different properties of the compounds. The conditions for
charge convergence and energy convergence were set at 0.0001 eV and The optimized structural parameters such as atomic coordinates and

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M. Irfan et al. Physica E: Low-dimensional Systems and Nanostructures 148 (2023) 115635

Table 1 3.3. SEM and EDS analysis

Experimental and theoretically calculated parameters of RE2NiCrO6 (RE = Ce,
Pr, and Nd) double perovskite oxides. Fig. 3(a–c) show the surface morphology of the RE2NiCrO6 (RE = Ce,
Ce2NiCrO6 Pr2NiCrO6 Nd2NiCrO6 Pr, and Nd) double perovskites. It is observed from the SEM images that
Experimental a = 5.41 b = 5.43 a = 5.41 b = 5.44 a = 5.44 b = 5.45
well shaped particles are formed [27]. Some agglomeration is also
parameters c = 7.70 c = 7.71 c = 7.71 observed which may be due to the higher rate of precipitation during the
Optimized a = 5.42 b = 5.43 a = 5.41 b = 5.45 a = 5.44 b = 5.45 synthesis process [28]. In order to determine the mean particle size,
parameters c = 7.71 c = 7.72 c = 7.71 non-agglomerated particles were considered and the linear intercept
Volume (a.u)3 771.37 768.07 729.51
method was used. The value of average particle size for Ce2NiCrO6 was
Eo (Ryd) − 41508.74 − 43018.36 − 44567.48
Bo (GPa) 152.83 184.12 654.86 observed at 0.45 μm, while it was found 0.42 μm for Pr2NiCrO6 and 0.49
Bo’ (GPa) 9.60 5.92 2.10 μm for Nd2NiCrO6.
Energy dispersive X-ray spectroscopy (EDS) was used to analyze the
chemical composition of the prepared samples. EDS confirms the exis­
lattice parameters along with bulk modulus (B0) optimized volumes tence of Ce, Pr, Nd, Ni, Cr, and O with the appropriate compositions. The
(V0), a derivative of the bulk modulus (B′ ) and minimum energy values weight percentage observed for Ce, Pr, Nd, Ni, Cr, and O was found in
(E0) are tabulated in Table 1. It is observed that the lattice parameters good agreement with the calculated values. Similarly, the observed
calculated from the optimization are in good agreement with the atomic percentage and nominal starting composition are also compa­
experimentally calculated values of lattice parameters as shown in rable. SEM-EDS mapping was used to observe the elemental distribution
Table 1. The atomic volume versus total energy and structural stability in the prepared compounds as shown in Fig. 4(a–c). The homogenous
of the compounds have been examined by using an exchange correlation distribution of Ce, Pr, Nd, Ni, Cr, and O inside the perovskite samples is
function known as Perdew-Burke-Ernzerhof generalized gradient observed in the mapped area. All the prepared samples have homoge­
approximation (PBE-GGA). The optimized plots of all three compounds neous incorporation of Ni and Cr. The stoichiometry of the elements in
are shown in Fig. 2(a–c). According to the optimized structure, it is RE2NiCrO6 (RE = Ce, Pr and Nd) double perovskites was therefore
observed that the structure is made up of a regular arrangement of NiO6 confirmed by SEM-EDS mapping, which also confirms the homogeneity
octahedra and CrO6 octahedra and their corners are linked in three- in the perovskites.
dimensional array which is a major characteristic of double perov­
skites. The total energy was fitted to Murnaghan’s equation of states to
3.4. UV–vis spectroscopy
get these structural characteristics [26].
The difference between excited state and ground state energy often
determines how much energy is absorbed by the compound. The rela

Fig. 2(a–c). Energy vs volume optimization curves of (a) Ce2NiCrO6 (b)Pr2NiCrO6 and (c) Nd2NiCrO6 double perovskite oxides.

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M. Irfan et al. Physica E: Low-dimensional Systems and Nanostructures 148 (2023) 115635

Fig. 3(a–c). SEM images of the (a) Ce2NiCrO6 (b)Pr2NiCrO6 and (c) Nd2NiCrO6 double perovskite oxides.

tionship between the two states is inverse, such as the larger the 3.5. Electronic structure
wavelength, the smaller will be the difference between the energy levels.
The optical properties of RE2NiCrO6 (RE = Ce, Pr and Nd) double pe­ RE2NiCrO6 (RE = Ce, Pr, and Nd) double perovskites electronic
rovskites were investigated by using UV–Vis spectroscopy reflectance structures were calculated by using DFT calculations. We introduced the
measurements. Kubelka-Munk equation given below was used for the most appropriate approximations to deal with the exchange and corre­
calculation of bandgap energy [29]. lation potentials such as the generalized gradient approximation (PBE­
sol-GGA), as well as the Coulomb interaction method (GGA + U). U is
(1 − R)2 K the electrostatic repulsion parameter in the Hubbard Hamiltonian. Fig. 6
F(R) = = (4)
2R S (a–f) show the spin polarized band structures of RE2NiCrO6 (RE = Ce, Pr
where F(R) is the K-M function, K is the absorption coefficient (twice and Nd) compounds. The results demonstrate that the valence states of
Beer’s law absorption coefficient), S is twice the scattering coefficient, R all the compounds are passing the Fermi level in the up-spin channel,
is the reflectance. The K-M theory is a two-constant theory that relates indicating the presence of free charge carriers and the metallic nature of
the reflectance characteristics to the ratio of absorption to scattering. all the compounds. While in the down-spin channel there is a gap be­
The Tauc equation discussed by Mott and Davis [30], has been used to tween the states of valance and conduction bands and the Fermi level
calculate the band gap of the samples given as, lies in the forbidden gap. Spin-down channels, therefore, demonstrate
the half metallic ferromagnetic nature of the compounds [31]. The
(F(R) hv)1/n = A(E − Eg) (5) calculated values of band gaps in the down spin channel for RE2NiCrO6
(RE = Ce, Pr, and Nd) with GGA + U approximation are found as, 1.37
Where E defines the incident photon energy, Eg is the Bandgap energy, A eV, 1.27 eV and 1.17 eV, respectively. While with GGA these values were
is Constant, and n is 1/2, 3/2, 2 and 3 for direct allowed, direct 1.32 eV, 1.21 eV and 1.12 eV, respectively. The nature of the band gaps
forbidden, indirect allowed and indirect forbidden, respectively. The was found indirect because the valance band maxima and conduction
energy band gaps of the prepared samples are shown in Fig. 5(a–c), band minima do not lie on the same value of electron momentum at the
which are calculated from [(F(R) hv)2 vs. hν]. The calculated values of symmetry point’s Г-Х. The indirect band gap in the down spin channel is
the band gaps are found as 1.51 eV, 1.39 eV and 1.28 eV, respectively. due to the exchange splitting [32]. Ni-d states which hybridize with the

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M. Irfan et al. Physica E: Low-dimensional Systems and Nanostructures 148 (2023) 115635

Fig. 4(a–c). Energy-dispersive X-ray spectroscopy (EDS) mapping and quantitative analysis of (a) Ce2NiCrO6 (b)Pr2NiCrO6 and (c) Nd2NiCrO6 double perov­
skite oxides.

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M. Irfan et al. Physica E: Low-dimensional Systems and Nanostructures 148 (2023) 115635

Fig. 5(a–c). Energy band gap calculations of (a) Ce2NiCrO6 (b)Pr2NiCrO6 and (c) Nd2NiCrO6 double perovskite oxides.

Cr-p states are the reason behind the splitting of spins. The strong p-d magnetic field at room temperature was used to examine the magnetic
hybridization that has been found in the compounds can be the main properties of the compounds as shown in Fig. 8(a–c). The presence of a
cause of the materials half-metallicity. The half-metallicity in the com­ magnetic hysteresis curve having residual values of magnetization and
pounds suggests that these are suitable for the spintronic application. coercivity reveals that ferromagnetism is present in the RE2NiCrO6 (RE
= Ce, Pr, and Nd) compounds at room temperature [34]. According to
3.6. Density of states (DOS) the Goodenough-Kanamori rule, the ferromagnetic nature of the com­
pounds results from the virtual transfer of an electron from one transi­
Total Density of States (TDOS) and Partial Density of States (PDOS) tion metal ion to another transition metal ion. Table 2 shows the
are computed with the help of GGA to demonstrate the electronic experimentally calculated values of the Magnetic Saturation Ms, Coer­
properties of RE2NiCrO6 (RE = Ce, Pr, and Nd) compounds in detail and civity Hc and Retentivity Mr. The values of the magnetic moment for all
to provide an explanation for the actual cause of the ferromagnetic the compounds were calculated by multiplying the value of magneti­
behavior observed in the compounds. Results reveal that spin-up states zation with the weight of the powder which is as 4.76 μB, 6.32 μB and
in TDOS curves cross the Fermi level which results in the metallic nature 7.96 μB which are in good agreement with the literature [35].
of the compounds, but in spin-down channel, there is a gap between the Fig. 9 shows the temperature-dependent magnetization (MT) curves
valence and conduction bands states and compounds are semiconductor of RE2NiCrO6 (RE = Ce, Pr and Nd) double perovskite oxides and are
[33]. DOS results also confirm the half metallic nature of the compounds recorded with a 100 Oe applied magnetic field between 0 and 300 K. It
(see Fig. 7). Individual electronic contributions of Ce, Pr, Nd, Ni/Cr and can be seen from the graph that the value of magnetization decrease
O are explained in partial DOS, and up and down spins are denoted by up with the increase in temperature and it is due to the magnetic phase
and down arrows. It is observed that in the energy range between − 2 transition temperature from ferromagnetic to paramagnetic [36]. The
and 2 eV, up spins of the Ni/Cr 3d electrons are dominating near the well-known superexchange exchange phenomenon causes a ferromag­
maximum of the valence band, whereas down spins of the Ce, Pr, Nd 4f netic to a paramagnetic phase transition, which is confirmed by the MT
electrons are dominating at the minimum of conduction band minimum. curve [37]. To find the values of Curie temperature (Tc) the temperature
According to the PDOS curve, the occupancy of the Ce-s, p, d, Pr-s, p, d, dependences of dM/dT for all samples are presented in the inset of Fig. 9.
Nd-s, p, d, Ni-s, p, Cr-s, p, and O-s states is very small. The Curie temperatures for the RE2NiCrO6 (RE = Ce, Pr and Nd) double
perovskite oxides are found to be 143, 130, and 112 K, respectively. It is
defined as the minimum of the dM/dT curve.
3.7. Magnetic properties
The calculated values of total magnetic moments for RE2NiCrO6 (RE
= Ce, Pr, and Nd) and partial magnetic moments of Ce, Pr, Nd, Ni, Cr and
The variation in the magnetization with respect to the applied

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M. Irfan et al. Physica E: Low-dimensional Systems and Nanostructures 148 (2023) 115635

Fig. 6(a–f). Spin-up (left) and spin-down (right) band structure of (a–b) Ce2NiCrO6 (c-d)Pr2NiCrO6 and (e–f) Nd2NiCrO6 double perovskite oxides using GGA + U
calculations.

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M. Irfan et al. Physica E: Low-dimensional Systems and Nanostructures 148 (2023) 115635

Fig. 7(a–c). Calculated spin-up and spin-down total density of states (TDOS) and Partial density of states (PDOS) of (a) Ce2NiCrO6 (b)Pr2NiCrO6 and (c) Nd2NiCrO6
double perovskite oxides.

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M. Irfan et al. Physica E: Low-dimensional Systems and Nanostructures 148 (2023) 115635

Fig. 8(a–c). Magnetization curves of (a) Ce2NiCrO6 (b)Pr2NiCrO6 and (c) Nd2NiCrO6 double perovskite oxides.

Table 2
Experimentally calculated values of Magnetic Saturation Ms, Coercivity Hc and
Retentivity Mr of RE2NiCrO6 (RE = Ce, Pr, and Nd) double perovskite oxides.
Compounds Ms (emu/g) Mr (emu/g) Hc (kOe)

Ce2NiCrO6 5.96 1.11 0.22

Pr2NiCrO6 7.93 1.56 0.25
Nd2NiCrO6 9.95 2.05 0.27

O were also computed (see Table 3). It was observed that there was no
difference between the GGA and GGA + U values. The Exchange split­
ting of Ce-4f, Pr-4f, Nd-4f, Ni-3d, and Cr-3d states electrons are
responsible for the total values of magnetic moments [38]. The differ­
ence in the values of magnetic moment produced by the up and down
spin states is known as the total magnetic moment of a material. As the
studied compounds have orthorhombic structures, so d-states of Ni and
Cr atoms in the octahedral are further divided into five degenerate
singlet states, known as dxy, dyz, dzx, dx2-y2, and dz2. A significant split­
ting between the d-states of Ni and Cr was observed by employing the
on-site Coulomb potential. These ions filled d-states are pushed into the
lower region of the valence band, whereas their unfilled states are
moved toward the upper side of the conduction band and results in a Fig. 9. Temperature dependent magnetization under the magnetic field of 100
significant exchange splitting across majority and minority spin d-states Oe, inset show variation of dM/dT curve with temperature.
electrons. It can be seen from the DOS images that Ni d-states are filled
more than half while on the other hand all d-states of Ni are found in the
conduction band. This demonstrates that Ni d-states are only in a
partially filled configuration. Thus, the spin magnetic moment found in
the Ni and Cr is due to the exchange splitting of d-states [39]. Due to the
simultaneous presence of both chemically distinct characteristics, i.e.,

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M. Irfan et al. Physica E: Low-dimensional Systems and Nanostructures 148 (2023) 115635

Table 3
Theoretically calculated magnetic moment values of RE2NiCrO6 (RE = Ce, Pr and Nd) double perovskites.
Compounds Total (μB) A(μB) Ni (μB) Cr (μB) O (μB) Interstitial
A = Ce, Pr, Nd

Ce2NiCrO6 5.99988 0.82074 1.42742 1.76480 0.06172 0.79587

Pr2NiCrO6 7.99979 2.01248 1.36564 1.62086 0.03579 0.77361
Nd2NiCrO6 10.00001 3.16888 1.26466 1.52565 0.02112 0.76649

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Ankit Gupta, Avneesh Anshul, Structural, electronic, magnetic and optical
all the compounds exhibit magnetic order such as a high value of the
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perovskite Gd2FeCrO6 nanoparticles: structural, magnetic and optical properties,
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The authors declare that they have no known competing financial [20] Kaipamangalath Aswathi, , Jasnamol Pezhumkattil Palakkal, Manoj RaamaVarma,
interests or personal relationships that could have appeared to influence Magnetization sign reversal, exchange bias, and Griffiths-like phase in
the work reported in this paper. orthorhombic perovskite Pr2FeMnO6, J. Magn. Magn Mater. 476 (2019) 45–53.
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