Physica B 607 (2021) 412866

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Physica B: Physics of Condensed Matter

journal homepage: http://www.elsevier.com/locate/physb

Structure stability, half metallic ferromagnetism, magneto-electronic and

thermoelectric properties of new zintl XCr2Bi2 (X=Ca, Sr) compounds for
spintronic and renewable energy applications
Zeshan Zada a, Hayat Ullah b, *, Rifaqat Zada c, Sabeen Zada d, Amel Laref e, Sikander Azam f, g, **,
Abdul Ahad Khan h, Muhammad Irfan i
a
Materials Modelling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan
b
Material Modeling and Simulation Lab, Department of Physics, Women University of Azad Jammu & Kashmir Bagh, Pakistan
c
Institute of Chemical Science, University of Peshawar, KPK, Pakistan
d
Department of Chemistry, Women University Swabi, KP, Pakistan
e
Department of Physics and Astronomy, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia
f
Division of Computational Physics, Institute for Computational Science, Ton Duc Thang University, Ho Chi Minh City, Viet Nam
g
Faculty of Electrical and Electronic Engineering, Ton Duc Thang University, Ho Chi Minh City, Viet Nam
h
Department of Physics, University of Peshawar, KP, Pakistan
i
Department of Physics, University of Sargodha, Sargodha, Punjab, Pakistan

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

Keywords: Employing full-potential linearized augmented plane waves (FP-LAPW) methods, the structural stability, elec­
Zintl materials tronic nature, magnetic and thermoelectric properties of XCr2Bi2 (X = Ca, Sr) were theoretically investigated for
DFT calculations the first time. The structure stability of these materials was confirmed by formation energy and cohesive energy.
GGA+U
Based on its electronic properties, the energy band gaps were decreased from 1.55 eV to 1.53 eV and from 1.93
Half metallic ferromagnetism
Formation energy
eV to 1.6 eV for CaCr2Bi2 and SrCr2Bi2 respectively in the spin down channel in the valence band regime, when
Thermoelectric properties we used GGA + U instead of PBE-GGA approximation. The calculated magnetic optimization and larger magnetic
moments shows strong ferromagnetism in these compounds. The computed partial density of states (PDOS) plots
predicts that the bonding is mainly achieved due to hybridization of Cr-d with Bi-p states. Using Boltztrap code
we have calculated the variation of thermoelectric properties of these compounds that is electrical conductivity
(σ/τ), Seebeck coefficient (S), electronic thermal conductivity (k/τ) and essentially Power factor (PF) in both spin
channels.

1. Introduction
Recently Zintl compounds have attracted an increasing interest in
scientist society due to inspirational potential in their physical proper­
ties such as structural, electronic, magnetic, optical, elastic, and ther­
moelectric properties [1–4]. Amongst these the half-metallic Zintl
compounds, have gained much more attention due to their potential
applications in spin based electronics [5]. For possible significant ap­
plications in the spintronics domain, it is essential to determine novel
materials with ferro-magnetism at room temperature while it shows
absolute spin polarization (100%) at Ef (Fermi level) [6]. A half-metallic
magnet is proved to be the encouraging material for spintronics domain
[5]. These promising materials hold large interest in technological entity
such as “colossal” or “giant” magneto-resistive (C-MR or G-MR) mate­
rials while magneto-resistance in metallic thin films is able of varying
the resistivity as a function of external magnetic field [7]. Although the
major application of G-MR can be adopted in spin filters, spin valves and
magnetic field sensors [8,9], which are utilized in the mechanism of
computer hard disk drives, micro-electromechanical systems (M-EMS),
biosensors, and other designed devices. On the other side we are not
simply study the charge of the electron but also its spin in order to create
high processing speed in advanced electronic appliances [10–12].
Moreover, a variety of many structures are found in the Zintl phases,
despite the fact that Zintl phases have been studied for remarkable

* Corresponding author.
** Corresponding author. Division of Computational Physics, Institute for Computational Science, Ton Duc Thang University, Ho Chi Minh City, Viet Nam.
E-mail addresses: hayatphys@gmail.com, hayatullahphys@wuajk.edu.pk (H. Ullah), sikander@tdtu.edu.vn (S. Azam).

https://doi.org/10.1016/j.physb.2021.412866
Received 14 September 2020; Received in revised form 11 November 2020; Accepted 22 January 2021
Available online 28 January 2021
0921-4526/© 2021 Elsevier B.V. All rights reserved.
Z. Zada et al. Physica B: Physics of Condensed Matter 607 (2021) 412866

correctly [Cr2Bi2]2-, is separated by non magnetic X 2+ cations, which

Fig. 1. (a) The crystal structure of XCr2Bi2 (X = Ca, Sr) (left side), and on right
side view of Cr–Bi (hexagonal) sublattice.
magnetic properties which are highly valuable for variety of important
applications such as single molecule magnets [13], and read heads [14].
In addition single molecular magnets are good candidate materials for
magnetic cubits, high-density information storage, and are mainly used
in cryogenic refrigeration applications.
Generally Zintl formalism gives a simple method on behalf of
bonding within CaAl2Si2 sort of materials. Especially in the case of
XCr2Bi2, a covalent layer of [Cr2Bi2]2- is supported through charge
transfer of X2+. Whereas the structures characteristic corrugated layers,
shows attractive magnetic properties. Previous reports on this series and
several inspiring behaviors other than superconductivity are well-
known, e.g., mainly itinerant antiferro-magnetism are initiated in
CaCo2P2 [15] and BaCr2As2, [16]. BaMn2As2 are analyzed as
antiferro-magnetic insulator [17], Pauli paramagnetic metallic behavior
in CaNi2P2 [18] as well as CaFe2P2, [16], moreover the compounds
LCu2Pn2 (L = Sr, Ba; Pn = Sb, Bi) [19–21] demonstrate merely and
barely T-independent diamagnetism with metallic behavior. Further
superconductivity occur in SrNi2P2 (TC < 4 K) [22], and BaNi2P2, [23].
Calder et al. [24] performed Neutron scattering measurements on a
single crystal BaMn2Bi2 compound. When the temperature reached 390
K, the compound BaMn2Bi2 formed a G-type AFM spin configuration.
The arranged moment is up to ~75% considered likely to spin value,
showing divergence and achievable hybridization. Delocalized Fe − 122
systems did not seem to stay nearer to local-moment extent as compared
to the compound BaMn2Bi2. Single-crystal diffraction measurements
mentioned for BaMn2Bi2 were extremely important structural transi­
tions, just like Fe-122 material but BaMn2As2 is not similar to Mn-122
materials. The common characteristic of the Fe-122 system was spin
gap appearance which was noticed in inelastic neutron measurement.
Certainly structural transitions were not changed by spin excitations.
The J1-J2-Jc Heisenberg model reported to a great extent for spin exci­
tation and showed a smaller energy scale in BaMn2Bi2 compared to
BaMn2As2 and Fe-122. Most intermediate qualities between the local

Table 1
Calculated theoretical total energy (Eo), individual energies of Ca, Sr, Cr, and Bi, formation energy (Ef) and cohesive energy (Ec) of XCr2Bi2 compounds.
Compounds E0(Ryd) Eca/Sr(Ryd) ECr(Ryd) EBi (Ryd) Ef(Ryd) Ec(eV)

CaCr2Bi2 − 91890.35 − 1360.66 − 2101.14 − 43163.07 − 1.27 17.28

SrCr2Bi2 − 96889.55 − 6359.60 − 210.14 − 43163.07 − 1.53 20.82

Table 2
Calculated Structural parameters for Spin polarized phases.
Compounds Lattice constant (Å) V0(a.u)3 B(GPa) Bp E0 (Ry)

a c FM AFM NM

CaCr2Bi2 4.43 7.52 997.69 48.1 3.42 − 91890.35 − 91890.34 − 91890.23

SrCr2Bi2 4.45 7.55 1015.5 69.7 1.24 − 96889.26 − 96889.14 − 96889.11

Fig. 2. Optimization plots showing energy verses volume for CaCr2Bi2 and SrCr2Bi2.

2
Z. Zada et al.
Fig. 3. (a) Electronic band structure of CaCr2Bi2 and SrCr2Bi2 using PBE- GGA in Ferromagnetic calculations in both spin modes. (b) Electronic band structure of
CaCr2Bi2 and SrCr2Bi2 using GGA + U in Ferromagnetic calculations in both spin channels.
moments antiferromagnetic Fe-system was related to traditional super­
conductivity of BaMn2Bi2.
Gibson et al. [25] reported the magneto-electronic properties of
hexagonal corrugated layered CaMn2Bi2. The compound CaMn2Bi2
examined as an anti-ferromagnetic structured with a TN of 150 K,
whereas it did not illustrate Curie-Weiss performance when the tem­
perature are reached 250 K higher than TN, which clearly highlights
excellent magnetic correlations at high temperatures. They reported
ab-initio electronic calculations for the electronic structure of CaMn2Bi2,
exposed that Mn d orbital hybridization is essential for the arrangement
of the band gap. Zeshan et al. [6] reported that the compounds
CaMn2Bi2 shows semiconducting behavior and SrMn2Bi2 shows semi
metallic character. They confirmed favorable phase for each of these
compounds which are existed in AFM phase.
Lots of researchers have worked to examine the physical properties
of Zintl based compounds both experimentally and theoretically. Even
though there is no prominent experimental/theoretical work largely on
structural, thermodynamic stability, suitable phase, electronic, mag­
netic and thermoelectric properties of XCr2Bi2 (X = Ca, Sr) compounds
by proposing DFT. Therefore we performed these calculations in order to
provide reference data to the experimentalist and to complete the
existing data on this important class of materials. Currently, our atten­
tion is primarily focused on the structure stability, magnetic and ther­
moelectric properties of XCr2Bi2 (X = Ca, Sr) compounds by employing
FP-APW method.
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Physica B: Physics of Condensed Matter 607 (2021) 412866
2. Method of calculation
The XCr2Bi2 (X = Ca, Sr) compounds are categorized as Zintl phase
and exists in trigonal crystal structure having space group (No, 164)
with the following Wyckoff position: 1b for Ca/Sr and 2d position for
both Cr and Bi atoms respectively. Calculations are carried out for these
compounds using density functional theory (DFT) [26,27], based upon
mainly on FP-APW technique as implemented in WIEN2K code [28]. For
exchange as well as correlation potential, we utilized approximation
scheme mainly named as Perdew, Burke as well as Ernzerhof’s gener­
alized gradient approximation (PBE-GGA) [29] and GGA + U [30,31].
However Spherical harmonics are produced with the help of these two
main functions electron densities (E-D) and also probably potential by a
circular atomic sites with a cutoff of lmax = 10, while the charge density
was Fourier expanded up to Gmax = 12 atom unit (au)− 1, where Gmax is
leading vector in Fourier expansion. The wave functions are increased in
extent to interstitial domain (ID) with plane waves with a cutoff of Kmax
= 7.0/RMT, Whereas average radius of muffin-tin spheres gives us RMT
and Kmax which represents the higher magnitude value of K vector in the
plane wave. We have taken the valuate value of non-overlapping muf­
fin-tin radii as (2.5, 2.3, 2.1) au and (2.5, 2.3, 2.0) au For (Ca, Cr, Bi) and
(Sr, Cr, Bi) elements respectively. We have purposed 1000 k points
Monkhorst–Pack mesh [32,33] in the Brillion zone for these compounds
in PM, FM and AFM phases respectively.
Z. Zada et al.
Fig. 3. (continued).
3. Results and discussion
3.1. Total energy and structure stability
XCr2Bi2 has arranged in hexagonal crystal-structure [Fig. 1 (a)] [25],
linked to the pristine CaAl2Si2-type compounds. The primary difference
is in the geometry of the transition metal layers: In XCr2Bi2, the Cr
bilayer can be considered as a corrugated Cr honeycomb; however these
compounds crystallize in the trigonal CaAl2Si2 structure if the transition
element has a spherically symmetric d-electron distribution (d◦ , d5, d10
configuration) in the electronic configuration. When these conditions
are fulfilled, the radius ratio ra: rb is also decisive for the possibility of
forming this structure [6], whereas the size of the X element has small
influence. The studying of ThCr2Si2 structure type is inspiring one
because of a large number of compounds own this structure type as well
as these compounds demonstrate exclusive properties as compared to
CaAl2Si2 structure. Lesser amount of compounds crystallizes on CaAl2Si2
structure type; this is because obvious features between these com­
pounds are electronic flexibility [6]. In the previous case of ternary
compounds of the composition AB2X2 here, B-site can be filled by a
change of transition elements with various d electrons count. CaAl2Si2
structure type is found only when the B-site element has d0, d5, or d10
configurations [35]. The CaAl2Si2 structure type is supportable as
compared to ThCr2Si2 structure for d0 and d10 configurations [35].
Initiating from their stability side it has been cleared that there is no
experimental and theoretical work on XCr2Bi2(X = Ca, Sr) compounds.
Consequently we required to confirm their stability in regards to
4
Physica B: Physics of Condensed Matter 607 (2021) 412866
decomposition into its bulk constituents and the structural stability in
the ground state by investigating the formation energy and cohesive
energy respectively. Both the energies were computed analytically by
the process initiated in our previous effort [34]. From the negative
values of formation of XCr2Bi2 (X = Ca, Sr) compounds listed in Table 1
one can state that these Zintl compounds are thermodynamically stable.
It is also seen from Table 1 that the cohesive energy of SrCr2Bi2
(20.82eV) is greater than CaCr2Bi2 (17.28eV), which shows that
SrCr2Bi2 is most stable in the ground state due to its strong chemical
bond (see Table 2).
3.2. Structural properties
The structural parameters such as lattice parameter a (Å), bulk
modulus, B (GPa), and pressure derivative (Bp) were computed by
means of volume optimization process in the Birch Murna-ghan’s
equation of state [34]. To determine the suitable phase of trigonal
XCr2Bi2, three different calculations have been done for these com­
pounds: specifically in paramagnetic (PM), antiferromagnetic (AFM)
and ferromagnetic (FM), structures. Fascinatingly, In the case of
PBE-GGA, the studied material stabilizes in the FM phase. In addition to
GGA we have also proposed GGA + U approximations in the FM phase
for XCr2Bi2 compounds. Our calculated theoretical structural parame­
ters and optimization plots are shown in Table 1 and Fig. 2 respectively.
However there is no experimental/theoretical data available in the
literature to be compared with our results, therefore further experiments
could be tested these results.
Z. Zada et al. Physica B: Physics of Condensed Matter 607 (2021) 412866

Fig. 4. (a). DOS plots for CaCr2Bi2 and SrCr2Bi2 in both spin channels using PBE-GGA. (b). DOS plots for CaCr2Bi2 and SrCr2Bi2 in both spin channels using GGA + U.

Table 3 Table 4
Magnetic moments of the mainly interstitial region, as required individual atoms Magnetic moments of the mainly required interstitial region, individual atoms as
as well as total cell of XCr2Bi2 (X = Ca, Sr) compounds intended for spin well as total cell of XCr2Bi2 (X = Ca, Sr) compounds intended for ferromagnetic
ferromagnetic configurations in PBE-GGA scheme in units of Bohr magnetons configurations in GGA + U (Ueff = 7eV) scheme in units of Bohr magnetons (μB ).
(μB ). Compounds mc
mInst mCa/Sr mCr mBi
Compounds mInst mCa/Sr mCr mBi mc
CaCr2Bi2 0.22768 − 0.06466 4.04944 − 0.13002 8.00186
CaCr2Bi2 0.86609 − 0.00369 3.63969 − 0.06795 8.00586 SrCr2Bi2 0.11256 − 0.04960 4.07830 − 0.11169 7.99618
SrCr2Bi2 0.80135 − 0.00875 3.74928 − 0.06104 8.16908

spin up in both of the compounds under investigation show metallic

3.3. Electronic properties
For the analysis of the primarily bonding position in these com­
pounds with CaAl2Si2-type structure we have computed the electronic
band profiles and projected DOS. PBE-GGA and GGA + U method were
adopted within the spin polarization in order to get more information
about electronic nature of XCr2Bi2 compounds. In Fig. 3(a), Majority
nature while the conduction band (CB) minimum pass over the EF along
M and K point in both spin-up modes. However, in minority spin states
both compounds show semiconducting nature having band-gaps of 1.55
eV and 1.93 eV for CaCr2Bi2 and CaCr2Bi2 respectively. Finally both
compounds show half metallic nature. Similarly reliable results were
acquired by adding a term U (coulomb repulsion) to the Cr-3d states in
these calculations. Under usual circumstances the addition of (U = 7 eV)

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Z. Zada et al. Physica B: Physics of Condensed Matter 607 (2021) 412866

Fig. 6. Fluctuation of electronic thermal conductivity with respect to temper­

ature for both spin channels of XCr2Bi2(X = Ca, Sr).

Fig. 5. Fluctuation of Seebeck coefficient with respect to temperature for both

spin channels of XCr2Bi2(X = Ca, Sr).
Cr-d, Bi-p and Sr-d, Cr-d, Bi-p states (See Fig. 4 (a) and (b)) for CaCr2Bi2
and SrCr2Bi2 correspondingly in both spin modes. Cations (Ca-d, Sr-d)
and anion (Bi-p) are positioned in CB and VB commonly in both spin
term is predictable to work on d electron states to push away from EF
modes. It is clears that the transition metals (T-M) from the right side of
level and avoid hybridization. In view of Fig. 3(b), the conduction band
the periodic table tend to form smaller P–P distances as compared to the
(CB) minimum of both compounds crosses the Fermi level Ef just like
right side. However it is also the effects of (T-M) substitution on inter-
same in both spin up channels used in PBE-GGA scheme but in minority
layer (P–P) bonding [36,37]. The calculations show that the CB near
spin channels both compounds show small band gaps in spin down states
Ef consists mainly of fairly non dispersive Cr-3d states in both plots. The
of 1.53 eV and 1.6 eV for compounds CaCr2Bi2 and SrCr2Bi2 respectively
Bi-p, Cr-d band refers to the fact that these bands derive essentially from
as compared to PBE-GGA scheme.
both Cr-d and Bi-p orbitals, demonstrating that the unoccupied Cr-d
In order to be aware of the half metallic nature of XCr2Bi2 com­
states are powerfully hybridized with the occupied Bi-p orbitals in
pounds, electronic structure calculations were performed that included
valence band regime. These calculations confirm a slight energy overlap
the theoretically determined FM ordered state of the Cr. The calculations
between the VB and CB states due to the common DFT underestimation
of PDOS are plotted versus energy for these compounds using spin
of the band gap, but the distinction between valence band and con­
polarized GGA and GGA + U approximations are shown in Fig. 4 (a) and
duction band states is clear. The designed TDOS are not balanced due to
(b) respectively. The most leading states in these compounds are Ca-d,
the exchange splitting occurring in both of the compounds. The chief

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Z. Zada et al. Physica B: Physics of Condensed Matter 607 (2021) 412866

Table 5
Seebeck coefficient (V/K), Thermal conductivities (W/Kms), Electrical conductivities (1/cm), Power factor (W/mK2s) and Figure of marit (ZT) in both spin channels for
XCr2Bi2 (X = Ca, Sr) compounds.
Compounds Seebeck coefficient (V/K) Thermal conductivities (W/Kms) Electrical conductivities (1/cm) Power factor (W/mK2s) ZT
15 14 20 10
SrCr2Bi2, 0.00045 Up 0.0024 Dn 3.0 × 10 Up 2.0 × 10 Dn 3.6 × 10 Up 0.002 × 10 Dn 1.30 × 1013 Up 0.014 × 1010 Dn 0.7 Up 3.2 Dn
CaCr2Bi2, 0.0027 Up 0.0027 Dn 2.0 × 1014 Up 0.1 × 1014 Dn 9.0 × 1018 Up 0.03 × 1010 Dn 1.70 × 1011 Up 3.0 × 105Dn 1.3 Up 0.1 Dn

contributions of d (Cr) states are highly buried in VB for both compounds
which are not the identical approximating to DOS of transition metal
(Mn, Fe). High spiky peaks of Cr-d states are observed in VB in both
compounds. The energy bands in VB are strongly dominated by hy­
bridized Cr-3d and Bi-p states. Hybridization for FM phase is vital for
partial d-band filling on description of the super or double exchange.
These plots show half metallic character in both of these Zintl
compounds.
3.4. Magnetic properties
conversion wastage of heat into useful electrical energy. It is observed
from Fig. 5, that spin up and down channels for SrCr2Bi2 exhibits posi­
tive behavior while CaCr2Bi2 shows positive behavior only in the spin
down case and it is negative for the up channel. Thermal conductivity is
the heat flow in a conductor due to the difference in temperature
gradient towards high to lower temperature regions. In metals heat is
conducted due to free electrons while in semiconductors it is due to
lattice vibrations. For good thermoelectric material, computations of
thermal conductivity play an important role and its value must be small

To get some additional information concerning the magnetic prop­

erties of XCr2Bi2, we evaluate the local magnetic moments as well as the
magnetic interactions in these compounds. The G-MR material has a
large magneto-electrical property; therefore it has great potential as next
generation magnetic field sensing devices. During the last decade,
transition metals are extensively studied in many fields however
research efforts have expanded to develop sensors based on giant
magneto-resistance (G-MR) material, both based on inorganic materials
and organic materials. Many applications of G-MR sensor are: linear as
well as rotational position sensor, current sensor, biosensor, non-volatile
magnetic memories, Magnetic field sensor, aerospace, power systems,
biomedical field, modern transport system and are usefully used in head
recording. Their magneto-resistive effects are given important strong
interests. It was cleared that the application of a magnetic field to a Cr
multilayer resulted in a significant reduction of the electrical resistance
of the multilayer 1. This effect originated to be much larger than either
common or anisotropic magnetoresistance and was, therefore, called
“giant magnetoresistance” (G-MR). A similar, though reduced effect was
concurrently discovered in Fe/Cr/Fe tri-layers.
We have employed GGA + U approximation, so the function of the (U
= 7eV) parameter shows to get better localization of transition-metal
element (Cr). The total magnetic moments of each cell, mc for each of
the compounds as well as their individual atomic magnetic moments
with GGA and GGA + U are given in Table 3 and Table 4 respectively. It
can be seen (Tables 3 and 4) that the magnetic moments of Ca/Sr and Bi
atoms in both of the compounds are negative, which means they are
anti-parallel to the magnetic moments of Cr atom. When we use GGA +
U instead of GGA the magnetic moments decrease which are cleared
from the analysis of Table 3 as well as Table 4. Larger magnetic moments
of these compounds point up strong ferromagnetic behavior.

3.5. Thermoelectric properties

For the calculations of transport properties of XCr2Bi2(X = Ca, Sr),

we have used semi-classical theory (Boltzmann) which is employed in
Boltzmann code. For good thermoelectric materials, it must have high
value of electrical conductivity, large Seebeck coefficient and lower
electronic thermal contribution. The difference in temperature allows
producing the voltage, this effect is called Seebeck effect and its
V
magnitude is given by Seebeck parameter ΔT . This represents the ratio
between voltage and temperature difference. The value of thermal en­
ergy at hot end is very large as compared to cold end, when two different
conductors are at different temperatures, resultantly electrons motion is
an indication towards colder end. The electrons on the colder end,
assumed to be negative gives net accumulation of electrons due to po­
tential difference. The higher value of Seebeck coefficient is the indi­ Fig. 7. Fluctuation of electrical conductivity with respect to temperature for
cation of high figure of merit, which shows greater capability of both spin channels of XCr2Bi2(X = Ca, Sr).

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Z. Zada et al. Physica B: Physics of Condensed Matter 607 (2021) 412866

Fig, 8. Fluctuation of thermoelectric power factor (S2 σ/τ) with respect to

temperature for both spin channels of XCr2Bi2(X = Ca, Sr).

for applications as thermoelectric generators. The electronic thermal

conductivity for XCr2Bi2(X = Ca, Sr), for both spin channels against Fig. 9. Variation of figure of merit (ZT) with respect to temperature for both
temperature as shown in Fig. 6 and are tabulated in Table 5. Form spin channels of XCr2Bi2(X = Ca, Sr).
Fig. 6., it is clearly shown that the investigated materials exhibit good
thermoelectric response in lower temperature regions, because the value
metallic ions, resultantly relaxation time increased and resistivity of the
of thermal conductivity is at minimum where the figure of merit (ZT) is
system increases. Therefore, electrical conductivity decreased for metals
higher (Fig. 9). The smallest value is obtained at 50 K for both spin up
by increasing temperature range. For CaCr2Bi2 compound, the electrical
and down polarizations as shown in Fig. 6.
conductivity for the up case increases on increasing temperature, here
The movements of electric charges in the material are termed as
the material shows semiconducting nature. It is due to the fact; the
electrical conductivity. For good performers of thermoelectric, materials
electrons gain sufficient energy on increasing temperature where elec­
must contain a large value of electrical conductivity. As due to joule
trons cross the barrier at Fermi level. The electrical conductivity of
heating effect heat is produced in the conductor which is minimized due
XCr2Bi2 compounds are tabulated in Table 5. The calculated power
to higher electrical conductivity. The calculated values of electric con­
factor (P.F = S2 σ) for the materials under investigation are shown in
ductivity (σ) for the materials under studies in both spin channels are
Fig. 8. Fig. 8 shows the response of PF with variations of temperature for
shown in Fig. 7 from 50 to 800 K. The value of σ increases for the spin up
both spin states. The value of PF increases firstly for spin up channels
case and shows a minute changes for the spin down channels for both of
from 50 to 150K, while after this the material SrCr2Bi2, shows
the investigated compounds. The material shows a metallic trend in
decreasing trend while others have stable response. So, CaCr2Bi2,
decreasing regions due to fast collisions of electrons and positive

8
Z. Zada et al.
material could be good in applications point of view as waste heat
management. Figure of merit (ZT) is a transport parameter used for the
measurement of efficiency of thermoelectric materials. The material is
said to be more efficient if it acquired a high value of figure of merit, it
happened at high electrical conductivity, seebeck coefficient and lower
value of thermal conductivity as observed in Fig. 9. The highest values of
ZT are presented in Table 5.
4. Summary
In this article, we have studied the structural, thermodynamic sta­
bility, electronic, magnetic and thermoelectric properties of XCr2Bi2
employing first-principle calculations. We have established that the
ferromagnetic arrangement of these compounds is more favorable than
AFM and PM configurations. The computed DOS show a readable hy­
bridization of d (Cr, Sr) and p (Bi), orbitals in a broad energy range.
Besides, the total magnetic moment of these compounds originates
strongly from Cr magnetic spins ordering that establishes the ferro­
magnetic behavior with them. The electronic based results show half-
metallic nature for these compounds, metallic in spin-up channels and
semi-conducting for spin-down channels. The band-gaps in spin-down in
the VB regime are decreased when we use GGA + U approximations.
Therefore these materials may be novel candidates for spintronics and
magnetic applications. Furthermore based upon Boltztrap code we have
calculated the variation of electrical conductivity (σ/τ), Seebeck co-
efficient (S), electronic thermal conductivity (k/τ) and Power factor
(P–F) in both spin-up and down channels for these compounds.
CRediT author contribution statement
Zeshan Zada: Conceptualization, Data curation, Formal analysis,
Investigation, Methodology, Validation, Visualization, Writing – orig­
inal draft; Hayat Ullah: Conceptualization, Data curation, Formal anal­
ysis, Investigation, Methodology, Project administration, Resources,
Software, Supervision, Validation, Visualization, Writing – review &
editing; Rifaqat Zada: Formal analysis, Visualization, Methodology;
Sabeen Zada: Formal analysis, Investigation, Methodology, Writing –
review & editing; Amel Laref: Conceptualization, Resources, Validation,
Visualization, Writing – review & editing; Sikander Azam: Conceptual­
ization, Data curation, Formal analysis, Investigation, Methodology,
Validation, Visualization; Abdul Ahad Khan: Formal analysis, Investi­
gation, Methodology; Muhammad Irfan: Conceptualization, Data cura­
tion, Formal analysis, Investigation, Methodology, Validation,
Visualization.
Declaration of competing interest
The authors declare that they have no known competing financial
interests or personal relationships that could have appeared to influence
the work reported in this paper.
Physica B: Physics of Condensed Matter 607 (2021) 412866
Acknowledgment
This research project (for A. Laref) was supported by a grant from the
“Research centre of the Female Scientific and Medical Colleges”,
Deanship of Scientific Research, King Saud University.
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