Indian J Phys

https://doi.org/10.1007/s12648-022-02583-x

ORIGINAL PAPER

Theoretical study of the physical properties of new quaternary Heusler

alloys based on Cobalt
M Lazizi1,2, M Mokhtari1,2* , F Dahmane1,3, M Mahfoud4, G Benabdellah5, F S Maddouri6*, R Khanata3 and
N Zekri2
1
Laboratoire de Simulation et de Modélisation des Propriétés Magnétique des Hétéro-Structures (LPMH), Département des Sciences de la
Matière, Tissemsilt University, 38000 Tissemsilt, Algeria
2
Laboratoire d’Etudes Physique Des Matériaux, Université Des Sciences Et de Technologies USTO-MB, BP 1505 El M’Naouar, Oran, Algeria
3
Laboratoire de Physique Quantique Et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000
Mascara, Algeria
4
Synthesis and Catalysis Laboratory LSCT, Tiaret University, 14000 Tiaret, Algeria
5
Laboratory of Physical Engineering, University of Tiaret, 14000 Tiaret, Algeria
6
Departement of Information Management Systems, College of Business Administration of Houtat Bani Tamime, Prince Sattam Bin Abdulaziz
University, Al-Kharj 16278, Saudi Arabia

Received: 08 May 2022 / Accepted: 29 December 2022

Abstract: Full Heusler compounds are a promising material for the next generation of spintronic devices. Here, we present
the first investigation of the structural, magnetic, electronic, and thermoelectrical properties of full Heusler compounds
CoXZeGe (X = Rh, Ru). The investigation was performed by using both the Generalized Gradient Approximation (GGA)
and the Modified Becke–Johnson (mBJ) approximation. Both compounds were crystallized in the Cu2MnAl prototype and
in the ferromagnetic phase. The calculated magnetic moment for CoRuZeGe and CoRhZeGe are 1 lB, and 2 lB,
respectively. In addition, the band electronic and density of the states’ structures prove the half metallic behavior of these
compounds with full spin polarization which makes them an excellent choice for the field of spintronics. Moreover, the
thermoelectric properties such as the Seebeck coefficient (S), electronic thermal conductivity (je/s), power factor, and
figure of merit (ZT) have been studied and discussed in detail. Consequently, the investigated compounds were identified
as candidate materials for high technological applications.

Keywords: Heusler; Ab-initio calculation; Electronic structure; Magnetic proprieties; Thermoelectric

1. Introduction for industrial applications [4], and ultra-high sensitive

In recent decades, the use of the electron’s spins, their
charge, and the photons, to control and manipulate electric
currents in ultra-thin films, has led to the development of
high-performance technological systems. This technologi-
cal revolution, known as Spintronic, has allowed for the
emergence of new technological applications such as high-
performance information storage systems [1, 2], highly
sensitive medical platforms [3], low-cost sensing systems
*Corresponding author, E-mail: mohamed.mokhtari@yahoo.fr; f.-
maddouri@psau.edu.sa
magnetometer devices which can work at room tempera-
tures [5]. However, the use of spintronic systems can be
limited in some applications, such as the ones needed for
high sensitivity to detect low magnetic fields of some
nanomaterials [6], and the stability of spintronic systems at
high temperatures [7]. Therefore, the development of
spintronic systems to meet future requirements needs the
increase of both their magnetoresistance ratio (MR) and
their stability in harsh environments.
One promising approach for the aforementioned objec-
tive is the use of half metallic ferromagnets (HMFs)
materials that allow for full spin polarization at Fermi level
(EF). HMF behavior was observed in several materials such

Ó 2022 IACS
 M Lazizi et al.

as oxide compounds, perovskites [8], magnetic semicon- The value of the highest vector in charge density Fourier
ductors [9], and Heusler alloys [10–12]. The latter has an expansion (Gmax) is 12 (a.u)-1. The cutoff energy, which
exceptional combination of high Curie temperature (Tc), gives the split between the valence and core states, was
half metallicity at room temperature, 100% polarization at taken as -6.0 Ry. During self-consistency cycles, we
Fermi level, and a large half metallic band gap [13]. In choose the charge convergence as 0.0001e. Also, we
addition, the Heusler alloy electrons behave differently ignored the effect of spin–orbit coupling. In addition to
depending on their spins. Usually, the spin up band acts as that, to create the charge density in each self-consistency
a metal, while the spin down band acts as a semiconductor. step, we employ the tetrahedron method with a 12 12 12 k-
These properties make the Heusler compounds an excellent mesh corresponding to 72 special k points in the irreducible
choice for spintronic technologies, especially in enhancing wedge (3000 k points in the full BZ).
the magnetoresistance ratio (MR) for both the magnetic
tunnel junction [14] and the anisotropic magnetoresistive
devices [15]. In the same context, one of the most 3. Structural properties
promising Heusler alloys for spintronic applications is
those based on Cobalt (Co). In addition to the above- To identify the optimized structure of the alloys (CoR-
mentioned properties, the Co-based full Heusler com- uZrGe, and CoRhZrGe) in both ferromagnetic (FM) and
pounds are characterized by their lower damping constant non-magnetic phases (NM), we investigated the depen-
[16] compared to those of the conventional FM materials, dency of the total energy per cell unit on the lattice volume
which reduce the switching current and power consumption in two different configurations Cu2AlMn and Hg2CuTi as
of spin transfer torque devices (STT). The Co-based full shown in Fig. 1a, b. Clearly, the calculated results show
Heusler was used to inject the spin into GaAs [17], to
enhance the magnetoresistive output of giant magnetore-
sistive spin valve devices[18], and to increase the tunneling
magnetoresistance ratio in perpendicular magnetic tunnel
junctions[19].
Motivated by the applications above, we present here
the first theoretical investigations of the structural, mag-
netic, electronic, and thermoelectric properties of
CoXZrGe (X = Rh, Ru) full Heusler compounds by using
both generalized gradient approximation (GGA) and mBJ
approximation. The energies of the compounds were cal-
culated for different lattice constants and different mag-
netic configurations to determine the stable ground state.
After that, we investigated the magnetic, electronic and
thermoelectric properties of our compounds to prove their
half metallic and ferromagnetic behaviors.

2. Method description

Structural, magnetic, and electronic properties of CoXZrGe

(X = Rh, Ru) full Heusler compounds have been studied
using first principles calculations [20] as implemented in
the WIEN2k software [21]. The first principles calculations
were used in many studies to investigate the properties of
the materials [22, 23]. To achieve the calculation of the
properties of our compounds, we use the generalized gra-
dient approximation (GGA) in the scheme of Perdew–
Burke–Ernzerhof (PBE) [24] and mbj approximation. In
our calculations, the convergence of the basis set was
Fig. 1 The calculated total energies of CoRuZrGe (a) CoRhZrGe
governed by a cutoff parameter Rmt * Kmax = 7.0, where
(b) compounds versus volume in L21 and XA-type phase for non-
Kmax is the highest reciprocal lattice vector in the plane magnetic (NM) and ferromagnetic (FM) configurations, (c) the crystal
wave and RMT is the lowest of all atomic sphere radius. structure of the quaternary Heusler alloys CoXZrGe (Ru and, Rh)
Theoretical study of the physical properties

that for both CoRuZrGe and CoRhZrGe compounds, the
Cu2AlMn structure at the ferromagnetic configuration is
the most stable configuration compared to the other con-
figurations (Cu2MnAl at NM, Hg2CuTi at NM, and
Hg2CuTi at FM).
In addition, the corresponding lattice parameters
obtained from the optimization of the energy for both
CoRuZrGe and CoRhZrGe are 6.22 (Å) and 6.26 (Å),
respectively. Also, from this study, we conclude that the Co
atom occupies the A (0,0,0) Wyckoff-position, and the Ru
(or Rh), Zr, and Ge atoms occupy B (1/2,1/2,1/2), C(1/4,1/
4,1/4), and D (3/4,3/4,3/4) Wyckoff-positions, respectively,
as shown in Fig. 1c. Moreover, the values of lattice con-
stant (a0), bulk modulus (B0), a derivative of bulk modulus
(B’), and ground-state energies (Emin) for both CoRuZrGe
and CoRhZrGe compounds are summarized in Table 1. For
the two Heusler compounds, the values of the lattice con-
stant decrease when the magnetic phase of compounds
transits from the ferromagnetic phase to the non-magnetic
phase. Also, for both compounds, the values of the lattice
constant at Hg2CuTi –type are always higher than those
obtained from Cu2AlMn–type.
4. Magnetic properties
The use of full Heusler compounds in spintronic applica-
tions requires a deeper understanding of their magnetic
properties. Subsequently, we investigate in this section the
magnetic moments of both CoRuZrGe and CoRuZrGe
alloys. According to the Slater–Pauling rule, the total
magnetic moment of the Heusler alloys can be calculated
by the following relation:
M ¼ Nv  24
where M is the total magnetic moment, and Nv is the
number of electrons in the valance band. By using GGA,
mbj approximations, and the Slater–Pauling rule, we cal-
culated the magnetic moment of both CoRuZrGe and
CoRhZrGe compounds.
Table 2 summarizes the calculated values of the total
spin magnetic moments, the spin magnetic moments for
each atom, the gap energies, and the half metallic band gap
energies of both CoRuZrGe and CoRhZrGe compounds.
The calculations results show that both methods, GGA and
mbj approximations, give similar results for the total spin
magnetic moments, and the Slater–Pauling rule has a good
description of the magnetic behavior of the compounds.
However, for the individual spin magnetic moment, the
values obtained by each approximation (GGA, and mbj)
are different. This is clearly shown in the values of the
magnetic moment of Ru atom, where the calculated value
by GGA is 0.16838 lB and the calculated value by mbj is
0.10144 lB. Moreover, based on the calculated results, the
total spin magnetic moments of both CoRuZrGe and
CoRhZrGe compounds are mainly caused by the magnetic
moments of the Cobalt atom which have a value of 1.19 lB
for CoRuZrGe compound and 1.58 lB for CoRhZrGe
compound. These high values of the Cobalt magnetic
moment are caused by the huge exchange split between
spin up states and spin down states of Co atom [25]. In
addition, the negative magnetic moments of Ge and Zr in
CoRuZrGe and the negative magnetic moment of Zr in
CoRhZrGe have a negligible effect on the total spin mag-
netic moment of the compounds. Therefore, both CoR-
uZrGe and CoRhZrGe have a ferromagnetic behavior.
5. Electronic proprieties
ð1Þ The band structure is an excellent approach to studying the
quantum–mechanical behavior of electrons and under-
standing the optical and electrical properties of both
compounds. The Fermi level allows us to determine the

Table 1 Calculated values of the equilibrium lattice constant (a0), CoRuZrGe and CoRhZrGe, and Cu2MnAl for alloy within the two
bulk modulus (B0), derivative of bulk modulus (B0), unit) and ground- magnetic configuration viz NM, and FM
state energies (E0) calculated in Hg2CuTi –type and Cu2AlMn for
Alloys Calculation method a(Å) B (GPa) B0 Emin (eV) Ef

CoRuZrGe–Hg2CuTi—type GGA 6.2886 5.0106 5.0106 -23,247.240799 – NM

6.3164 157.6121 5.1174 -23,247.262714 – FM
CoRuZrGe–Cu2AlMn—type GGA 6.2054 197.6286 5.1459 -23,247.378941 -1.82 NM
6.2165 192.3709 5.1414 -23,247.387185 – FM
CoRhZrGe–Hg2CuTi—type GGA 6.2940 163.7688 4.9815 -23,754.133999 – NM
6.3233 150.4110 4.7932 -23,754.145012 – FM
CoRhZrGe–Cu2AlMn—type GGA 6.2327 184.1372 5.0742 -23,754.224697 -1.66 NM
6.2573 172.9748 4.9273 -23,754.239892 – FM
 M Lazizi et al.

Table 2 Calculated spin magnetic moments (individual spin magnetic moment, total spin magnetic moment), calculated by GGA,mbj
approximations and Slater–Pauling rule for CoRuZrGeand CoRhZrGe compounds
lTot lCo lRu lZr lGe Eg

CoRuZrGe– Cu2AlMn–type
GGA 1.03376 1.18671 0.16838 -0.13275 -0.01135 0.3634
mbj 1.00000 1.23000 0.10144 -0.11449 -0.01661 1.1573
Slater–Pauling 1
CoRhZrGe–Cu2AlMntype
GGA 2.00040 1.58428 0.42104 -0.03420 0.05673 0.4633
mbj 2.00001 1.68527 0.33937 -0.01527 0.05703 0.7333
Slater–Pauling 2

electrical nature of the compound if it is a metal, a semi-
conductor, or an insulator. Although most of the known
materials can be electrically classified into one of the
previous three categories, some materials have unique
properties in which the energy band of the spin-up is
separated, reflecting the behavior of a semiconductor,
while the conduction band overlaps with the valence band
for spin down, reflecting a metal behavior. These materials
are known by the term half-metals as we mentioned earlier
in the introduction. In this section, we investigated the
electrical behavior of both CoRuZrGe and CoRhZrGe
compounds by using both GGA and mbj approximations.
Figure 2a–d shows the band structure alongside the high
symmetry directions in the Brillouin zone of both spin up
and spin down of CoRuZrGe Heusler compound obtained
by both GGA and mbj approximations. The band structures
show clearly a strong spin polarization of energy states in
which the spin up structure reflects a metallic behavior and
the spin down reflects a semiconductor behavior. The spin
polarization ratio can be obtained by the following
equation:
N " ðeF Þ  N # ðeF Þ
P¼ ð2Þ
N " ðeF Þ þ N # ðeÞ
where N " ðeF Þ and N # ðeF Þ are the DOS of the majority-
spin and the minority-spin states at the Fermi level,
respectively. Consequently, the CoRuZrGe compound is a
half metallic ferromagnet compound. The band gap ener-
gies obtained by the GGA and the mbj approaches are
0.36 eV and 1.16 eV, respectively. The metallic and the
semiconductor behavior of the spin up and spin down
induce a 100% spin polarization which is an important
property in using such materials in spintronics applications
[26].
In addition, we calculated the variation in the total and
the partial density of the state as a function of the energy at
the optimized lattice structure as shown in Fig. 3 by using
both GGA (Fig. 3a) and mbj approximations (Fig. 3b). The
density of states of the material is done by the number of
states at each energy level. We can clearly observe the
existence of a gap in the spin down reflecting a semicon-
ductor behavior and a metallic behavior for the spin up,
reflecting a metal behavior which proves a full spin
polarization. This full spin polarization is mainly induced
by the contribution of the cobalt atom as shown clearly in
Fig. 3a, b. The high contribution of the cobalt atom in the

Fig. 2 Band structure of spin up and spin down of CoRuZrGe compound calculated using both GGA and mBJ approximation
Theoretical study of the physical properties
Fig. 3 Total and partial density of state of CoRuZrGe calculated by (a) GGA and (b) Mbj approximations
spin polarization of Heusler compounds has been observed
in many previous studies [27–29]30.
The same investigation is done for the second compound
CoRhZrGe. We studied the band structure of the
CoRhZrGe alongside the high symmetry directions in the
Brillouin zones shown in Fig. 4a–d by using both GGA and
mbj approximations. For both approximations, we
observed a semiconductor behavior for the spin down and a
metal behavior for the spin up. This behavior proves the
full polarization nature of the CoRhZrGe. In addition, the
obtained band gaps by both GGA and mbj methods were
0.46 eV and 0.73 eV, respectively.
Figure 5 shows the variation in the total and partial
density of the state as a function of the energy at the
optimized lattice structure. The calculated results were
obtained by using both GGA and mbj approximations.
From Fig. 5, the non-symmetry behavior of the density of
states confirms the magnetic character of the CoRhZrGe
compound. The existence of the electron up states at the
Fermi level proves the metallic behavior of the spin up
channel. On the other hand, the absence of the electrons
down states at the Fermi level reflects the semiconductor
behavior of the spin down channel. This half metallic
Fig. 4 Band structure of spin up and spin down of CoRhZrGe compound calculated using both GGA and Mbj approximation
behavior is mainly due to the contribution of the d orbitals
of the cobalt atom. The results indicate that CoRhZrGe and
CoRuZrGe compounds have a perfectly complete (100%)
spin polarization ratio around the Fermi level.
6. Thermoelectric properties
In this part, we will use the BoltzTraP package to deter-
mine the thermoelectric properties of the compounds. It is
generally known that a material with a high electrical
conductivity, a large Seebeck coefficient, and a low ther-
mal conductivity lattice has a superior thermoelectric
performance.
Since the BoltzTraP package estimates this parameter
from the energy bands and their derivatives, we have only
examined the thermal conductivity electronic (je/s), in our
situation. Because the phonon energy is minimal, we
ignored phonon–phonon and electron–phonon interactions.
The Seebeck coefficient (S), thermal conductivity elec-
tronic (je/s), power factor (PF), and figure of merit (ZT) of
three materials are investigated in their stable phase and are
 M Lazizi et al.

Fig. 5 Total and partial density of state of CoRuZrGe calculated by (a) GGA and (b) mbj approximations

Fig. 6 Seebeck coefficient (S), electrical conductivity (r/s), electronic thermal conductivity (je/s), power factor PF and the figure of merit (ZT)
for CoRuZrGe, and CoRhZrGe compounds

shown in Fig. 6 for quaternary compounds in spin up/down We can see from Fig. 6 that the Seebeck coefficient
channels. (S) of two compounds has a considerable value at low
temperatures; the greatest value for quaternary CoRuZrGe
Theoretical study of the physical properties
Table 3 Elastic constants for both CoRuZrGe and CoRhZrGe quaternary compounds
Compound C11 (GPa) C12 (GPa)
CoRuZrGe 250.8691 157.9891
CoRhZrGe 178.6606 166.2495
in p-type for spin-up channels is 14 9 10–4 V. K-1
and 9 10–4 V. K-1 in n-type for spin down channels. In
CoRhZrGe, the highest values for the two spin-up/down
channels are 16.85 9 10–4 V. K-1 and 25.96 9 10–4 V.
K-1, respectively, and are located in the p-type and n-type
regions, respectively. However, these parameters clearly
reflect the behavior of the materials, as they decrease in
intensity around the Fermi level (EF) for both materials
(CoRuZrGe, CoRhZrGe), then increase after EF, which
explains the semiconductor behavior of these materials in
their spin states.
These factors are also proportional to temperature, as
high temperatures can modify the bandgap of materials and
enhance mobility while reducing electrical conductivity,
which has an opposite effect on thermoelectric perfor-
mance. The meritocratic figure at 300 K, three compounds
exhibit a large figure of merit (ZT), 0.91 and 0.92 for
CoRuZrGe in the n-type and p-type range, respectively.
Both maximum values are located in the spin-up channel.
On the other hand, for CoRhZrGe, the maximum values are
located in the spin-up channel, with 0.97, 0.97, respec-
tively. As a result, we may deduce that the materials can be
used as thermoelectric materials due to their semiconductor
behavior.
7. Mechanical properties
In order to investigate the mechanical stability of both
CoRuZrGe and CoRhZrGe quaternary alloys, the obtained
elastic constants of these alloys are presented in Table 3.
From the elastic constants the anisotropy factor A, Young’s
modulus Y, and Poisson’s ratio v are calculated since these
are the most interesting elastic properties of any materials.
Moreover, for a cubic crystal, there are only three inde-
pendent elastic constants, C11, C12, and C44. Hence, a set of
three equations is needed to determine all these constants.
Here, from symmetry, we have the following conditions:
C11 = C22 = C33; C12 = C23 = C13and C44 = C55 = C66.
The necessary and sufficient mechanical stability condi-
tions of the elastic constants for a cubic crystal are
C11  C12 [ 0; C44 [ 0; C11 þ 2C12 [ 0 ð3Þ
The above equations for the cubic crystal system are
C44 (GPa) A (GPa) Y v
103.3496 2.09 211.664 0.313
92.8271 14.958 156.699 0.346
well known, and often called the ‘‘Born stability criteria.’’
Our calculated elastic constants satisfy the above
conditions, and therefore, both CoRuZrGe and
CoRhZrGe compounds are elastically stable.
For CoRuZrGe and CoRhZrGe alloys, the Voigt
approximation was used to calculate the bulk modulus and
shear modulus [31]. Bulk modulus B and Voigt Shear
modulus Sv for cubic structure can be calculated from the
following equations:
1
B ¼ ðC11 þ 2C12 Þ
3 ð4Þ
1
Sv ¼ ðC11  C12 þ 3C44 Þ
5
The elastic anisotropy A is an important parameter to
measure the degree of anisotropy of materials [32]; A can
be calculated by the following formula:
2C44
A¼ ð5Þ
C11  C12
The Poisson’s ratio (v) provides useful information
about the nature of the bonding. In most cases, covalent
solid has v = 1.0 and a metallic material v = 0.33 [33]. In
the present work, the Poisson’s ratio (v) for CoRuZrGe and
CoRhZrGe quaternary alloys is to be 0.313 and 0.346,
respectively. In the present calculations, the Poisson’s ratio
(v) of case CoRuZrGe and CoRhZrGe quaternary
Compounds indicates that both compounds have ionic
bands. Poisson’s ratio gives other information about the
material. It can be used also as criterion to assess brittle or
ductile materials. The threshold value of v is 0.26, so
materials with v-value smaller than 0.26 are brittle, while
ductile material has v-value larger than 0.26 [34]. In our
case, both CoRuZrGe and CoRhZrGe quaternary
compounds behave a ductile nature. To our knowledge,
this is the first theoretical elastic constant results on
Zr2RhAl which still await experimental confirmation.
8. Conclusions
In summary, we investigated in this work the structural,
magnetic electronic, and thermoelectrical properties of
both CoRuZrGe and CoRhZrGe full Heusler compound by
using GGA and mbj approximations. We found that both

compounds are crystallized in Cu2MnAlprototype in fer-
romagnetic phase. In addition, the calculation of spin
magnetic moments proves the ferromagnetic behavior of
the compounds which is mainly due to the magnetic
moment of the cobalt atom. Moreover, the calculation of
the electronic band, the total density of state and the partial
density of state prove the half metallic nature of the
compound and the existence of full spin polarization.
Based on this investigation of CoRuZrGe and CoRuZrGe,
we expect this compound to be an ideal choice for future
spintronic applications, whether those related to informa-
tion storage or detection applications. Finally, the results
of the thermoelectric responses of the investigated mate-
rials have been proved to be efficient candidates for ther-
moelectric devices.
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