Indian J Phys

https://doi.org/10.1007/s12648-023-02756-2

ORIGINAL PAPER

Investigation on electronic structure, magnetic, elastic, mechanical,

thermodynamic and thermoelectric properties of Co2MnTi and Co2VZn
full heusler alloys
J Singh1,2*, A Singh1, C Lal3 and S A Dar2*
1
Department of Physics, Shri Jagdish Prasad Jhabarmal Tibrewala University, Vidyanagari, Jhunjhunu, Rajasthan 333010, India
2
Department of Physics, Government Degree College Nowshera, Jammu, Jammu and Kashmir 185151, India
3
Department of Physics, Government General Zorawar Singh Memorial Degree College Reasi, Jammu, Jammu and Kashmir 182311, India

Received: 09 January 2023 / Accepted: 19 April 2023

Abstract: In the current article we have presented a thorough study on structural stability, elastic, mechanical, electronic,
magnetic, thermoelectric and thermodynamic properties of Co2MnTi and Co2VZn full Heusler alloys. Density functional
theory based on Wien2k computational code has been used. For the analysis of structural stability volume optimization for
both materials was carried out in both Fm-3 m and F-43 m space groups. Volume optimization curves present both
materials to be stable in Fm-3 m phase. For computing mechanical properties elastic constants have been used. Computed
values of the elastic constants of each compound confirm its stability criteria. Cauchy pressure (C12–C44) and Pugh’s ratio
(B/G) portray the materials as brittle. The electronic properties obtained by using GGA ? U gave the signs of incorpo-
ration of proclaimed compounds in the category of metallic heusler alloys. The calculated non integral total magnetic
moments (5.14 lB for Co2MnTi and 1.05 lB for Co2VZn) also confirm their metallic nature. Additionally, thermoelectric
properties of both materials have been calculated by using Boltztrap code in a temperature range of 100–1000 K. Both
these materials have been observed to have interesting thermoelectric properties which may be valuable in the production
of energy. Lastly, the thermodynamic performance of each compound has been obtained in terms of heat capacity, thermal
expansion, Grüneisen parameter and Debye temperature using quasi-harmonic Debye approximation.

Keywords: Co2MnTi and Co2VZn; Electronic and Magnetic properties; Elastic and mechanical Properties;
Thermodynamics; Thermoelectric

1. Introduction by de Groot and his co-workers in ternary Heusler alloy

Heusler alloys are a novel class of materials having a
combination of more than two elements with the features
different from its composing elements. These materials
exhibit magnetism even if none of the composing elements
are magnetic. These materials were first discovered by
Friedrich Heusler in 1903 with the discovery of Cu2MnAl
alloy [1], so the name heusler alloys. These materials show
diverse magnetic phenomenon’s like Pauli paramagnetism,
localized magnetism, heavy-fermionic behavior [2–7].
Heusler alloys were first observed to have ‘half-metallicity’
*Corresponding author, E-mail: joginderhep@gmail.com; sa-
jad54453@gmail.com
NiMnSb [8] while studying its band structure diagrams, de
Groot and his co-workers found 100% spin polarization at
Fermi level in NiMnSb with band gap (semi-conducting) in
the minority spin channel, and no gap (metallic) in majority
spin channel. The half-metallicity was not only found in
heusler alloys but was also found in other class of materials
[9, 10] as well. Heusler alloys are magnificent having
active role in spin-injection devices [11–15], Tunnelling
magneto-resistance [16–19], spin filters [20], spintronic
devices and high temperature thermoelectric materials
[21–24], electro-mechanical applications [25], giant mag-
neto résistance (GMR) [26, 27], non volatile magnetic
random access memories [28, 29], magnetic sensors [30].
Further Heusler alloys and other class of materials like
perovskites have been investigated theoretically [31–39]
using density functional theory as well as experimentally

Ó 2023 IACS

[40–42] for thermoelectric and thermo-physical
applications.
In the ongoing years, Heusler alloys have received a lot
of consideration due to their prospective application as
smart materials, Pauli paramagnetism or substantial fer-
mions behavior [43–49]. Heusler alloys involve an enor-
mous gathering of ternary intermetallic compounds. They
belong to the space group Fm-3 m or F-43 m with X2YZ as
general formula. Here the two distinctive transition metals
and the main group element is represented by X, Y and Z,
respectively. A large portion of them organize ferromag-
netically and immerse in feeble applied magnetic field.
Despite the fact that these are metals and have confined
magnetic features, this group of alloys is found to display
some level of atomic disorder. Based on the facts already
stated these alloys are perfect framework for analyzing the
impact of disorder and variation of electronic cluster on
magnetic properties.
The Cobalt-based full heusler alloys such as Co2MnSi,
Co2MnGe have the most prominent Curie temperature as
well as spin polarization and these features enable them to
be used in smart devices [50, 51]. An extra advantage is the
simplicity in their manufacture [52]. Many of the Co-based
full heusler alloys are predicted to be half-metallic (HM)
by the first principle and are found to be the potential
contenders for spintronic devices. Experiments have shown
that only 50–60% of these alloys have spin polarized nat-
ure. There are defects mainly in Cobalt & Manganese
sublattices and the thermally excited magnons that are
responsible for this deficiency in percentage [53–57]. For
the application in the field of spintronics, a material should
have giant spin polarization, large Curie temperature and
customizable electronic structure. Generally, on the basis
of total valence electrons the total magnetic moment/unit
cell of full-Heusler alloys disclose a Slater–Pauling con-
duct and follow the rule Mt = Zt - 24. As a consequence,
HMFs with formula X2YZ, are likely to have an integer
magnetic moment. For stoichiometric compositions this
quantity is very important. A minor deviation from integer
magnetic moment would lead to a significant loss of half
metallicity by having significant electronic DOS around
Fermi level for spins down channel [58]. Conversely to
experiments, for various Co-based alloys the calculations
show non-integral magnetic moment.
It is a perspective that for further development in the
field of information and communication technology mas-
sive amount of data can be stored, processed and trans-
ferred via spintronic devices by assembling spin with
optics [59]. Few years back spintronics and thermoelectric
were supposed as two exclusive disciplines but the dis-
covery of spin, charge and heat dependent properties of the
materials attracted a huge attention of scientists. All the
preceding reasons motivated us to further study the Cobalt-
J Singh et al.
based full heusler alloys and here we have studied two full
heusler alloys Co2MnTi and Co2VZn. We have predomi-
nantly studied the structural stability, elastic, thermody-
namic, electronic and magnetic properties. To check if our
compounds are suitable for spintronics, we have studied the
various properties of our compounds with the help of first
principle calculations. For thermodynamic applications the
conduct of various thermal parameters under the applica-
tion of pressure and temperature is noteworthy to under-
stand limit of expansion or compression, hardness or
softness, order or disorder, lattice vibrations, heat gathering
capacity of the solid.
2. Computational details and methodology
In order to investigate the electronic, magnetic, mechani-
cal, and thermodynamic properties of Co2MnTi and
Co2VZn Heusler alloys, the FP-LAPW method [60] based
on DFT [61] as implemented in WIEN2K code [62] has
been used. Both the materials are found to crystallize in
space group Cu2MnAl- type [63] having ferromagnetic
(FM) ground state. The structural optimization was per-
formed by considering the generalized gradient approxi-
mation (GGA) scheme of Perdew, Burke and Ernzerhof
(PBE) [64]. The energy-volume (E–V) data obtained from
the code was fitted via the Birch Murnaghan’s equation of
state [65]
For energy convergence, RMTkmax = 7.5; where RMT is
the radius of muffin tin and kmax is wave vector and
Lmax = 10, Gmax = 12 (a.u.)-1. In order to minimize the
charge leakage from core, RMT values for Co, Mn, Ti are
2.10, 2.05, 2.00 a.u. for Co2MnTi and 2.05, 2.00, 2.09 a.u.
for Co, V, Zn in Co2VZn. A dense mesh of 10 9 10x10 k
point in the Brillouin zone was used in tetrahedron method
[66] to calculate the density of states. The electronic results
are reported within spin polarized GGA and Hubbard
approximation (GGA ? U) [67]. Self-interaction correc-
tion method (SIC) [68] is used to add U term for the
d-states of Mn and V. U has been varied from 1 to 5 eV
and J was kept 0. The final U value was set to 2.5 eV.
Further to understand nature of forces and bonding prop-
erties Charpin method [69], as implemented in WIEN2k
code was used to calculate elastic constants. We have also
calculated thermodynamic properties with respect to tem-
perature [0–600 K] and pressure [0–24 GPa] using Gibbs
program [70, 71] for understanding and analyzing the heat
treatment results on both the materials. For obtaining
thermoelectric calculations, we have applied Boltztrap
code based on Boltzmann theory [72, 73].
Investigation on electronic structure, magnetic, elastic, mechanical, thermodynamic
3. Results and discussion
3.1. Structural stability
The structural optimization has been performed to obtain
the lattice constant and the ground state energy of each
compound. For this reason, the total energy with volume of
both the compounds has been computed along with the
concerning knowledge of equation of state as well as the
phase stability data which is disclosed in Fig. 1. The E–
V curves represent that at zero pressure both the materials
are more stable in Fm-3 m structure. Equilibrium structural
parameters for the both the compounds are disclosed in
Table 1.
3.2. Elastic and mechanical properties
Nearly all the properties of any system depend upon its
energy. Elastic constants are the key parameters that are
helpful for the measurement of mechanical stability and the
resistance against the applied stress. Elastic constants
provide assistance for the computation of mechanical
properties. Therefore, the study of elastic constants is
important in this regard. Various calculated elastic and
mechanical parameters at ambient pressure are presented in
Table 2. The cubic symmetry must satisfy the following
stability criteria [74].
ðC11  C12 Þ [ 0
C11 [ 0; C44 [ 0
ðC11 þ 2C12 Þ [ 0
C12 \B\C11
The computed values of elastic constants represent that
both Co2MnTi and Co2VZn are mechanically stable as they
follow the stability criteria. Young’s modulus is the
Fig. 1 Optimization plots of Co2MnTi and Co2VZn
measurement of physical toughness of compound. Bulk
modulus is the measurement of the rigidity of crystal while
the shear modules measure the rigidity more perfectly.
With the help of Voigt-Reuss-Hill approximation these
moduli can be calculated by using following relations.
ð3C44 þ C11  C12 Þ
Gv ¼ ð5Þ
5
5ðC11 C12 ÞC44
GR ¼ ð6Þ
½4C44 þ 3ðC11 C12 Þ
Gv þ GR
G¼ ð7Þ
2
9Bo Gv
Y¼ ð8Þ
3Bo þ Gv
The computed values of B, G and Y represent that our
compounds are rigid and can offer good opposition to the
deforming force. Cauchy pressure (C12–C44) and Pugh’s
ratio (B/G) provide criteria for the material’s ductility and
the brittleness. If the value of B/G [ 1.75, the compound is
ductile and the deviation will result in the brittleness of
material [75]. For Co2MnTi the value of Cauchy pressure is
negative so the compound is brittle. Value of B/G for this
compound is 1.41 which is \ 1.75 which further confirm
its brittle nature. The computed values of Cauchy pressure
and B/G for Co2VZn indicate that this compound also
possess brittle nature. To analyze the nature of bonding
between atoms we have calculated the Poisson’s ratio (m).
ð1Þ
The range of poisson’s ratio that determines the nature of
ð2Þ various types of bonding is 0.25–0.50[76, 77]. 0.1 is for
ð3Þ covalent, 0.25 is for ionic and the value of 0.33 is for
metallic bonding. Our calculated value of Poisson’s ratio
ð4Þ for Co2MnTi is in between 0.1 and 0.25 so it has mixed
covalent and ionic bonding between its atoms while
Co2VZn has metallic bonding. The relation used for
calculating Poisson’s ratio is;
 J Singh et al.

Table 1 Lattice constant (Å), unit cell volume (a.u)3, bulk modulus (B in GPa), derivative of bulk modulus (B’), ground-state energy (E0 in eV)
for Co2MnTi and Co2VZn
Compound Prototype a0 (Å) V0 B0 B0 E0

Co2MnTi Fm-3 m 5.83 335.36 186 4.7 - 9598.89

F-43 m 5.80 330.10 188 5.0 - 9598.85
Co2VZn Fm-3 m 5.71 315.36 208 5.25 - 11,064.78
F-43 m 5.79 325.162 198 3.97 - 11,064.71

Table 2 Calculated values of elastic constants (C11, C12, C44)in

(GPa), Bulk Modulus B (GPa), Shear Modulus G (GPa), Young’s
of these materials for high temperature device applications
modulus Y (GPa), B/G ratio, Cauchy pressure (C12–C44), Zener ani-
sotropy factor A, and melting temperature Tm (K) for Co2MnTi and we have calculated the melting temperature using the
Co2VZn relation, Tm = [553 ? 5.11(C11) ± 300] with a standard
GGA Co2MnTi Co2VZn
error of ± 300 [79]. The values of the calculated elastic
and mechanical parameters including the melting temper-
C11 295 220 ature of both these materials are presented in Table 2.
C12 126 184 These values are in nice agreement with some similar
C44 159 211 reported compounds [80, 81, 82, 83]
B 183 196
GV 129 133 3.3. Electronic properties
GR 117 39
G 123 86 The electronic essence of the compounds can be deter-
Y 302 227 mined by the two key parameters (i) band structures (ii)
B/G 0.22 2.25 density of states. Therefore, spin polarized band structures
C12–C44 - 33 - 27 of Co2MnTi and Co2VZn have been investigated by using
A 1.88 11.72 GGA ? U and are disclosed in Fig. 2(a–d). From Fig. 2(a–
Tm 2296 ± 300 1853 ± 300 d) it is clear that both the compounds are gapless for
majority and minority spin channels. This confirms the
metallic nature of each compound as the Fermi level has
been crossed by various states. Further, for the deeper
3B  2G insight into electronic properties we have analyzed the total
v¼ ð9Þ and the partial density of states of proclaimed compounds.
2ð3B þ GÞ
Total Dos and the partial Dos of Co2MnTi are shown in
To estimate the hazards to incite the micro cracks in the Fig. 3(a) while total Dos and the partial Dos of Co2VZn are
crystals we have also calculated the elastic anisotropic shown in Fig. 3(b). The results of TDOS of each compound
factor (A). The value of A decides the isotropic and fits excellent with the results of their band structures.
anisotropic nature of materials. The material is isotropic if Moreover, figures indicate that the TDOS of the com-
A = 1 and deviation from unity represents anisotropic pounds are asymmetric. PDOS of Co2MnTi and Co2VZn
nature. It is also helpful in identifying the conduct of indicate that Co, Mn, Ti and V atoms contribute more in
various properties ,such as electronic and magnetic the asymmetry of their respective TDOS. Upon concen-
properties along different orientation of crystal structure. trating our attention on the PDOS of each compound near
It can be calculated by using the following formula [78]; the Fermi level it is clear that the states that are crossing the
2C44 Fermi level in the band structures are the d states of Ti
A¼ ð10Þ atom in Co2MnTi and the d states of Co and V atoms in
C11  C12
Co2VZn.
The computed value of A for both the compounds
indicate their anisotropic nature as A [ 1 for each 3.4. Magnetic properties
compound.
The materials with high melting temperature are usually The asymmetric nature of the TDOS predicted the mag-
preferred as they are firm and stable over a wider tem- netic nature of the compounds. The computed total and
perature range. Thus to know the prospective applications resolved magnetic moments for Co2MnTi and Co2VZn in
Investigation on electronic structure, magnetic, elastic, mechanical, thermodynamic
Fig. 2 (a–d) Spin polarized
band structures of Co2MnTi
andCo2VZn
(a)
(c)
their most stable phase at the optimized lattice constant are
given in Table 3. From the computed data it is clear that in
Co2MnTi the magnetic moment mainly originated from
Mn atom and it is also confirmed by the highly asymmetric
nature of its DOS. However the contribution of Co atom is
also prominent in Co2MnTi. The negative magnetic
moment of Ti atom indicates its least contribution in the
total magnetic moment of the compound. It is assumed that
the magnetic moment of Cobalt atom strongly depend upon
its local environment [84]. Therefore, in case of Co2VZn
the magnetic moment of Co atom has a major contribution
in the total magnetic moment of compound while other two
atoms have negligible contribution. The non-integral total
magnetic moments of both compounds confirm their
Co2MnTi (b) Co2MnTi
Co2VZn
(d) Co2VZn
metallic nature and are consistent with the results of their
band structure and DOS.
3.5. Thermoelectric properties
Threat of extinction of conventional energy resources and
the sharp rise in the demand of energy makes thermo-
electric (TE) materials as the subject of interest. The sci-
entific community is interested in studying TE materials
because of their ability to produce environmentally friendly
energy by reducing the production of greenhouse gases.
Further, these materials are capable of converting waste
heat into electricity [85, 86]. Efficiency of TE materials can
be calculated with the help of a dimensionless parameter
known as figure of merits defined as: ZT = (S2r/j) T. For
 J Singh et al.

8 8
a) Co2MnTi EF Spin up EF
Spin down b) Co Total
s up
6 6
p up
d up
4 4

DOS (States/eV)
2 2
DOS (States/eV)

0 0

-2 -2

-4 -4

-6 -6

-8 -8
-12 -9 -6 -3 0 3 6 9 12 -12 -9 -6 -3 0 3 6 9 12
Energy (eV) Energy (eV)

4 6
Total c) Ti EF Total
b) Mn EF
s
s p
3 p
4 d
d
2

2
DOS (States/eV)

1
DOS (States/eV)

0 0

-1
-2

-2

-4
-3

-4 -6
-12 -9 -6 -3 0 3 6 9 12 -12 -9 -6 -3 0 3 6 9 12
Energy (eV) Energy (eV)

Fig. 3 (a) TDOS & PDOS for Co2MnTi. (b) TDOS & PDOS for Co2VZn

achieving higher efficiency, material must achieve higher
values of S, r and lower value of j. The achievement of the
higher value of efficiency is tricky because all these
parameters strongly depend upon each other. Thermal
conductivity can take place due to both electron and pho-
non. In conductors electrons are responsible for both
electrical and thermal conductivity, in insulators thermal
conductivity takes place only due to phonon while in
semiconductors both electrons and phonons play their role
for thermal conductivity. The presence of flat bands near
the Fermi level of Co2MnTi and Co2VZn motivated us to
study their TE properties. For this purpose we have applied
Boltztrap code based on Boltzmann theory [72, 73]. Right
here we have investigated carrier concentration/unit cell
triggered as a result of temperature, electrical and elec-
tronic thermal conductivity in conjunction with seebeck
coefficients plus the PF for both the spin networks. The
outcomes acquired for each compound are delineated in
Fig. 4(a, b). All TE parameters have been studied in a
temperature range of 100–1000 K. N versus T plots imply
that the majority charge carriers for spin up channels are
electrons while for spin down the majority charge carriers
are holes for both the compounds. The variation of elec-
tronic thermal conductivity with the variation in tempera-
ture for both the compounds has been disclosed in Fig. 4(a,
b). Figures indicate that both compounds follow the iden-
tical trend and the thermal conductivity of each compounds
rises linearly with the rise in temperature. It can also be
Investigation on electronic structure, magnetic, elastic, mechanical, thermodynamic

20 8
Spin up EF Total
a) Co2VZn EF a) Co s
Spin down
p
15 6
d

10 4

5 2

DOS (States/eV)
DOS(States/eV)

0 0

-5 -2

-10 -4

-15 -6

-20
-8
-12 -9 -6 -3 0 3 6 9 12 -12 -9 -6 -3 0 3 6 9 12
Energy (eV) Energy (eV)

6 20
EF Total-V Total-Zn
b) V EF
V-s c) Zn Zn-s
V-p 15 Zn-p
4 V-d Zn-d

10

2
5
DOS(States/eV)

DOS(States/eV)

0 0

-5
-2

-10

-4
-15

-6 -20
-12 -9 -6 -3 0 3 6 9 12 -12 -9 -6 -3 0 3 6 9 12
Energy (eV) Energy (eV)

Fig. 3 continued

Table 3 Calculated magnetic moment for Co2MnTi and Co2VZn observed that for each compound there is a sharp rise in
using GGA, and GGA ? U (in bohrmagneton ðlB) thermal conductivity for spin up channel as compared to
Compound Method MCo MMn MTi MTot spin down channel. Electrical conductivity (S/t) versus
Temperature (T) plot for Co2MnTi shows that the electrical
Co2MnTi GGA 1.22 3.06 - 0.32 5.006 conductivity in case of spin up channel decreases with
GGA ? U 1.43 3.49 - 0.65 5.14 increase in temperature while for spin down channel the
Others – – 4.92 [63] behavior is contrary. S/t versus T plot for Co2VZn repre-
Compound Method MCo MV MZn MTot sents the upsurge in electrical conductivity with the rise in
temperature for each spin channel. Seebeck coefficient
Co2VZn GGA 0.64 - 0.13 - 0.01 1.02
(S) is a key parameter and is mainly related with the band
GGA ? U 1.27 - 1.02 0.04 1.05
structures and it also provides information about dominant
Others – – – 1.01 [63] charge. The computed S of the proclaimed compounds as a
function of temperature is reported in Figs. 4(a, b). It can
be seen from the plots that the value of S for Co2MnTi is
negative for the entire range of temperature which indicate
 J Singh et al.

Fig. 4 (a) Computed transport parameters of Co2MnTi for spin up and spin down channels. (b) Computed transport parameters of Co2VZn for
spin up and spin down channels
Investigation on electronic structure, magnetic, elastic, mechanical, thermodynamic
Fig. 4 continued
the n type nature of the compound for both the spin con-
figuration. The S versus T plot in Fig. 4(b) indicates the p
type nature of Co2VZn. For spin down value of S rises with
rise in temperature and it attains an optimum value of
72.76 lVK-1 at 500 K. For higher values of temperature
its value goes on decreasing. Nevertheless, it is obvious
from these plots that value of S for both compounds is
dominant in spin down channel. PF is directly related with
rS2 and is also calculated here and is shown in Fig. 4(a, b).
For Co2MnTi value of PF shows a slight increase in its
value for spin up however for spin down its value rises
abruptly after 500 K and attain a maximum value of 429.88
Wm-1 K-2 s-1 at 1000 K. PF versus T plot for Co2VZn
highlights that PF values for spin down are more dominant
than spin up values. Values of PF increase monotonously
and have a maximum value of 1139.0 Wm-1 K-2 s-1 at
500 K while attain a minimum value of 396.7 Wm-1 -
K-2 s-1 at 1000 K for spin down.
 J Singh et al.

350 325
a) Co2MnTi T= 0 K a) Co2VZn T= 0 K

T= 300 K T= 300 K

T= 600 K
320 T= 600 K

340
315

310
330

V (Bohr)3
V (Bohr)3

305

320
300

295
310
290

300 285
0 8 16 24 0 5 10 15 20 25
P (GPa) P (GPa)
360 400
b) Co2MnTi T= 0 K
b) Co2VZn T= 0 K

T=300 K T= 300 K

330 T=600 K T= 600 K

360

300
320
B (GPa)

B (GPa)

270
280

240

240

210

200
180

160
0 5 10 15 20 25 0 5 10 15 20 25
P (GPa) P (GPa)
100 100
Co2MnTi T= 0 K c) Co2VZn T= 0 K
c)
T= 300 K T= 300 K
T= 600 K T= 600 K
80 80

60 60
Cv (J/molK)

Cv (J/molK)

40 40

20 20

0
0

0 5 10 15 20 25
0 5 10 15 20 25
P (GPa) P (GPa)

Fig. 5 (a–f) Computed thermodynamic parameters of Co2MnTi & Co2VZn

Investigation on electronic structure, magnetic, elastic, mechanical, thermodynamic

660 680
d) Co2MnTi T= 0 K d) Co2VZn
T= 0 K
640 T= 300 K
T= 300 K
T= 600K
T= 600 K
620
640
600

580
600
560
θ (K)

θ (K)
540

560
520

500

480 520

460

440 480
0 5 10 15 20 25 0 5 10 15 20 25
P (GPa) P (GPa)

3.5 4.5
e) Co2MnTi T= 0 K
e) Co2VZn T= 0 K

T= 300 K 4.0 T= 300 K

3.0
Thermal Expansion α (10^-5/K)

T= 600 K T= 600 K
3.5

Thermal expansion α (10-5/K)

2.5
3.0

2.0
2.5

1.5 2.0

1.5
1.0

1.0
0.5
0.5

0.0 0.0

-0.5 -0.5
0 5 10 15 20 25 0 5 10 15 20 25
P (GPa) P (GPa)

2.25
f) Co2VZn T= 0 K
f) Co2MnTi T= 0 K 2.55
T= 300 K
T= 300 K
T= 600 K
2.20 T= 600 K
2.50
Gruneisen Parameter (γ)
Gruneisen Parameter (γ)

2.15 2.45

2.40
2.10

2.35
2.05

2.30

2.00
2.25

1.95 2.20
0 5 10 15 20 25 0 5 10 15 20 25
P (GPa) P (GPa)

Fig. 5 continued

3.6. Thermodynamic properties
Thermodynamic properties can layout substantially large
amount of information about the material’s behavior under
extreme limitations, for example at high temperature or at
high pressure. This subsection focuses in particular on the
variation of various thermodynamic parameters with
respect to temperature and pressure and is determined with
the help of quasi-harmonic Debye approximation [64, 65].
Determined thermodynamic parameters with the effect of
variation of temperature (0–600 K) and pressure (0–
24 GPa) are disclosed in Fig. 5(a–f) left Co2MnTi and
right Co2VZn. Each compound is found to display com-
parative thermodynamic properties so in this study we
consider only the thermodynamic properties of Co2MnTi.
Figure 5(a) represents the dependence of volume of unit
cell on temperature and pressure. Figure indicates that
V µ T and this outcome are evidently expected on the
grounds that volume of material grows at higher tempera-
ture and as the pressure increases the volume of the unit
cell decreases. Bulk modulus rises linearly with rise in
pressure (see Fig. 5b) however temperature has inverse
effect on the bulk modulus of Co2MnTi. The value of bulk
modulus for Co2MnTi at 0 GPa and 0 K is 184.106 GPa.
Next, we have presented the heat capacity of evaluated
compounds in reliance on temperature and pressure
because Cv can provide information about lattice vibration
as well as transition of phase. Figure 5(c) presents the
behavior of specific heat capacity of Co2MnTi at different
values of temperature and pressure. One can clearly see
from figure that value of Cv rises with rising temperature
while by increasing pressure, value of Cv decreases.
Besides, we found that Cv is more sensitive to temperature
than pressure. Further, we research the impact of temper-
ature and pressure on the Debye temperature hD and the
outcome is presented in Fig. 5(d). At the point when the
temperature of the material is underneath its Debye tem-
perature, the lattice vibration is essentially energized from
acoustic vibration and the quantum mechanical effect has a
basic job in the thermodynamic properties. However, it is
unimportant when the temperature exceeds Debye tem-
perature. It can be observed from Fig. 5(d) that hD is seen
to diminish with rising temperature however for each value
of pressure its value increases linearly. At 0 GPa and at
300 K value of hD for Co2MnTi is 494.56 K. Thermal
coefficient (a) is experimentally and theoretically impor-
tant as it is helpful in predicting the thermodynamic
equation of state. So here we have also studied the thermal
coefficient (a) and the results are plotted in Fig. 5(e).
Figure indicates that at 0 K the variation of pressure has no
effect on the value of a but at higher temperature the
variation trend is more grounded for higher values of
pressure. At 300 K and null pressure value of thermal
J Singh et al.
coefficient of Co2MnTi is 2.245  10–5 K-1. The Grü-
neisen parameter (c) is likewise a significant thermody-
namic parameter that depicts the change in vibrational
recurrence of a lattice when the material is offered to
temperature and pressure. The obtained results of Grünei-
sen coefficient is plotted in Fig. 5(f). We can clearly
observe that the value of c for Co2MnTi is large for higher
value of temperature however for given value of temper-
ature its value suppressed at high values of pressure. The
calculated value of Grüneisen coefficient at zero pressure
and 300 K is 2.198.
4. Conclusions
In the current investigation we have studied structural,
elastic, mechanical, electronic, magnetic, thermoelectric
and thermodynamic properties of Co2MnTi and Co2VZn
by using wien2k computational code. Stable structure of
each compound was explored in both space group Fm-3 m
and F43-m. Compounds were found to be elastically
stable and the value of Cauchy pressure (C12–C44) and
Pugh’s ratio (B/G) confirms the brittle nature of investi-
gated compounds. From the electronic properties com-
pounds were discovered to be gapless which affirm that the
materials have metallic nature. The asymmetric nature of
the TDOS and PDOS of compounds predict that these
compounds are magnetic. Further the non-integral mag-
netic moments of every single compound confirm the
results of electronic properties. Also, thermoelectric prop-
erties of Co2MnTi and Co2VZn in term of carrier con-
centration, electrical and thermal conductivity seebeck
coefficient and power factor have been determined by
utilizing Boltztrap code in a temperature scope of
100–1000 K. Compounds are found to display fascinating
thermoelectric properties which might be important in the
creation of energy. Finally, the thermodynamic behavior of
Co2MnTi and Co2VZn has been clarified within a tem-
perature and pressure range of 0–600 K and 0–24 GPa
respectively by clarifying different thermodynamic
boundaries.
Data availability Data will be available on reasonable request
through corresponding author.
References
[1] F Heusler Verh. Dtsch. Phys. Ges. 12 219 (1903).
[2] K R A Ziebeck and K U Neumann, Magnetic Properties of
Metals Landolt-Börnstein, New Series, Group III vol 32/c,
(eds.) H R J Wijn (Berlin: Springer), pp 64 (2001).
Investigation on electronic structure, magnetic, elastic, mechanical, thermodynamic
[3] J Tobola, J Pierre, S Kaprzyk, R V Skolozdra and M A Kouacou
J. Phys. Condens. Matter 10 1013 (1998).
[4] M Gillessen and R Dronskowski J. Comput. Chem. 31 612
(2010).
[5] C Felser and A Hirohata, Heusler Alloys Properties, Growth,
Applications Springer Series in Materials Science, p 222 (2016).
[6] J Pierre et al. J. Alloy. Compd. 262 101 (1997).
[7] J Tobola, S Kaprzyk and P Pecheur Phys. Status Solidi B 236
531 (2003).
[8] R A de Groot, F M Müller, P G van Engen and K H J Buschow
Phys. Rev. Lett. 50 2024 (1983).
[9] T Ogawa, M Shirai, N Suzuki and I Kitagawa J. Magn. Magn.
Matter 196 428 (1999).
[10] K L Yao, G Y Gao, Z L Liu, L Zhu and Y L Li Phys. B 366 62
(2005).
[11] S Datta and B Das Appl. Phys. Lett. 56 665 (1990).
[12] T Uemura, T Akiho, Y Ebina and M Yamamoto Phys. Rev. B 91
140410 (2015).
[13] K D Belashchenko, J K Glasbrenner and A L Wysocki Phys.
Rev. B 86 224402 (2012).
[14] J E Medvedeva, A J Freeman, X Cui, C Stampfl and N Newman
Phys. Rev. Lett. 94 146602 (2005).
[15] K Kilian and R H Victora J. Appl. Phys. 87 7064 (2000).
[16] J Zhang et al. Sci. Adv. 3 e1701473 (2017).
[17] E Dorolti, L Cario, B Corraze, E Janod, C Vaju, H-J Koo, E Kan
and M-H Whangbo J. Am. Chem. Soc. 132 5704–5710 (2010).
[18] D Tripathy and A Adeyeye J. Appl. Phys. 101 09J505 (2007).
[19] J Versluijs, M Bari and J Coey Phys. Rev. Lett. 87 026601
(2001).
[20] K A Kilian and R H Victora J. Appl. Phys. 87 7064 (2000).
[21] H Zhu et al. Nat. Commun. 9 2497 (2018).
[22] V Alijani, J Winterlik, G H Fecher, S S Naghavi and C Felser
Phys. Rev. B 83 184428 (2011).
[23] H Zhu et al. Nat. Commun. 10 270 (2019).
[24] S Chen and Z Ren Mater. Today 16 387 (2013).
[25] J Enkovaara et al. Mater. Sci. Eng. A 378 52 (2004).
[26] J A Caballero et al. J. Vac. Sci. Technol. A 16 1801 (1998).
[27] C Hordequin, J P Nozières and J Pierre J. Magn. Magn. Mater.
183 225 (1998).
[28] A Hirohata and D C Lloyd MRS Bull. 47 593 (2022).
[29] S N Holmes and M Pepper J. Supercond. 16 191 (2003).
[30] X-P Wei, J-B Deng, G-Y Mao, S-B Chu, and X-R Hu Mater.
Sci. (cond-mat.mtrl-sci) arXiv:1110.5411v1. (2011).
[31] S K Mohanta, Y Tao, X Yan, G Qin, V Chandragiri, X Li, C
Jing, S Cao, J Zhang, Z Qiao, H Gu and W Ren J. Magn. Magn.
Mater. 430 65 (2017).
[32] S E Kulkova, S V Eremeev, T Kakeshita, S S Kulkov and G E
Rudenski Materi. Trans. 47 599 (2006).
[33] T Yang, J Cao and X Wang Crystals 8 429 (2018).
[34] D C Gupta and S Ghosh J. Electron. Mater. 46 2185 (2017).
[35] S Benatmane and B Bouhafs Comput. Condens. Matter 16
e00371 (2019).
[36] M Belkhouane, S Amari, A Yakoubi, A Tadjer, S Méçabih, G
Murtaza, S BinOmran and R Khenata J. Magn. Magn. Mater.
377 211 (2015).
[37] A Missoum et al. Can. J. Phys. 92 1105 (2014).
[38] A Bouhemadou and R Khenata Phys. Lett. A 362 476 (2007).
[39] A Maachou, H Aboura, B Amrani and R Khenata Comput.
Mater. Sci. 50 3123 (2011).
[40] S Mondal, C Mazumdar, R Ranganathan, E Alleno, P C
Sreeparvathy, V Kanchana and G Vaitheeswaran Phys. Rev. B
98 205130 (2018).
[41] H Nakatsugawa, T Ozaki, H Kishimura and Y Okamoto J.
Electron. Mater. 49 2802 (2020).
[42] M Seredina, I Gavrikov, D Karpenkov, M Zhelezny, A Bazlov,
R Chatterjee, R Y Umetsu and V Khovaylo J. Magn. Magn.
Mater. 485 193 (2019).
[43] K Elphick, W Frost, M Samiepour, T Kubota, K Takanashi, H
Sukegawa, S Mitani and A Hirohata Sci. Technol. Adv. Mater.
22 235 (2021).
[44] A Planes, L Mañosa and A Saxena Magnetism and Structure in
Functional Materials. Springer, vol. 1. (2005)
[45] K Ziebeck, and K Neumann, Alloys and Compounds of d-Ele-
ments with Main Group Elements, Part 2. Landolt-Börnstein:
Group III, Condens. Matter. 32 69 (2001).
[46] T Graf, S S Parkin and C Felser IEEE Trans. Magn. 47 367
(2010).
[47] J Kübler, A William and C Sommers Phys. Rev. B 28 1745
(1983).
[48] K Ziebeck and P Webster J. Phys. Chem. Solids 35 1 (1974).
[49] Y Nishino, M Kato, S Asano, K Soda, M Hayasaki and U
Mizutani Phys. Rev. Lett. 79 1909 (1997).
[50] L Bainsla and K Suresh Appl. Phys. Rev. 3 031101 (2016).
[51] G H Fecher and C Felser J. Phys. D Appl. Phys. 40 1582 (2007).
[52] X Wang, Z Cheng and J Wang J. Mater. Chem. C 4 7176 (2016).
[53] S Fujii, S Sugimura and S Asano Condens. Matter 2 8583
(1990).
[54] S Picozzi, A Continenza and A J Freeman Phys. Rev. B 66
094421 (2002).
[55] L Ritchie et al. Phys. Rev. B 68 104430 (2003).
[56] L J Singh, Z H Barber, Y Miyoshi, Y Bugoslavsky, W R
Branford and L F Cohen Appl. Phys. Lett. 84 2367 (2004).
[57] R Shan, H Sukegawa, W H Wang, M Kodzuka, T Furubayashi,
T Ohkubo, S Mitani, K Inomata and K Hono Phys. Rev. Lett.
102 246601 (2009).
[58] H C Kandpal, G H Fecher, C Felser and G Schönhense Phys.
Rev. B 73 094422 (2006).
[59] A Hirohata and K Takanashi J. Phys. D Appl. Phys. 47 193001
(2014).
[60] P Blaha, K Schwarz and P Sorantin Comput. Phys. Commun. 59
399 (1990).
[61] K Schwarz, P Blaha and G K H Madsen Comput. Phys. Com-
mun. 147 71 (2002).
[62] P Blaha, K Schwarz, G K H Madsen, D Kuasnicke and J Luitz
Introduction to WIEN2K, an Augmented Plane Wane Plus Local
Orbitals Program for Calculating Crystal Properties (Vienna,
Austria: Vienna university of technology) (2001)
[63] S Sanvito et al. Sci. Adv. 3 e1602241 (2017).
[64] P Perdew, K Burke and M Ernzerhof Phys. Rev. Lett. 77 3865
(1996).
[65] F D Murnaghan Proc. Natl. Acad. Sci. USA 30 244 (1944).
[66] H J Monkhorst and J D Pack Phys. Rev. B 13 5188 (1976).
[67] A Dar, V Srivastava, U K Sakalle and G Pagare Comput.
Condens. Matter 14 137 (2018).
[68] V I Aisimov, I V Solovye, M A Korotin, M T Czyzyk and G A
Sawatzky Phys. Rev. B 48 16929 (1993).
[69] T CharpinA Package for Calculating Elastic Tensors of Cubic
Phases Using WIEN, Laboratory of Geometrix F-75252 (Paris,
France) (2001)
[70] A Otero-de-la Roza, D Abbasi-Pérez and V Luaña Comput.
Phys. Commun. 182 2232 (2011).
[71] A Otero-de-la Roza and V Luaña Comput. Phys. Commun. 182
1708 (2011).
[72] G K Madsen and D J Singh Comput. Phys. Commun. 175 67
(2006).
[73] G K Madsen J. Am. Chem. Soc. 128 12140 (2006).
[74] G Sin’Ko and N Smirnov J. Phys. Condens. Matter 14 6989
(2002).
[75] S Pugh Philos. Mag. J. Sci. 45 823 (1954).
 J Singh et al.

[76] J Haines, J Leger and G Bocquillon Annu. Rev. Mater. Res. 31 1 [85] G J Snyder and E S Toberer Nat. Mater. 7 105 (2008).
(2001). [86] A I Hochbaum, R Chen, R D Delgado, W Liang, E C Garnett, M
[77] D Pettifor Mater. Sci. Technol. 8 345 (1992). Najarian, A Majumdar and P Yang Nature 451 163 (2008).
[78] V Tvergaard and J W Hutchinson J. Am. Ceram. Soc. 71 157
(1988). Publisher’s Note Springer Nature remains neutral with regard to
[79] S A Dar J. Mol. Model. 26 1 (2020). jurisdictional claims in published maps and institutional affiliations.
[80] J Duan, W Yin-Wei, A Zhang, S Liu and S A Dar Solid State
Commun. 290 12 (2019).
Springer Nature or its licensor (e.g. a society or other partner) holds
[81] V Srivastava, N Kaur, R Khenata and S A Dar J. Magn. Magn.
exclusive rights to this article under a publishing agreement with the
Mater. 513 167107 (2020).
author(s) or other rightsholder(s); author self-archiving of the
[82] V Srivastava, N Kaur, X Wang, M Mushtaq and S A Dar Int.
accepted manuscript version of this article is solely governed by the
J. Energy Res. 45 11305 (2021).
terms of such publishing agreement and applicable law.
[83] N Kaur, V Srivastava and S A Dar Indian J. Phys. 96 71 (2022).
[84] A Jezierski Phys. Status Solidi B 196 357 (1996).