Received: 23 October 2019 Revised: 28 February 2020 Accepted: 4 March 2020

DOI: 10.1002/qua.26216

FULL PAPER

Investigation of structural, elastic, thermophysical,

magneto-electronic, and transport properties of newly tailored
Mn-based Heuslers: A density functional theory study

Shakeel Ahmad Sofi | Dinesh C. Gupta

Condensed Matter Theory Group, School of

Studies in Physics, Jiwaji University, Gwalior,
India
Correspondence
Dinesh C. Gupta, Condensed Matter Theory
Group, School of Studies in Physics, Jiwaji
University, Gwalior 474011, India.
Email: sofishakeel377@gmail.com,
sosfizix@gmail.com
Abstract
Self-consistent ab-initio calculations with highly precise spin-polarized, density functional
theory have been performed for the first time, to investigate the electronic structure,
magnetism, transport, elasto-mechanical, and thermophysical properties of newly tai-
lored Mn-based full-Heuslers. The cohesive and ground-state energy calculations in fer-
romagnetic, nonmagnetic, and antiferromagnetic states confirm the stability of materials
in face-centered ferromagnetic configuration. The spin-based band structure analysis is
well defined by modified Becke-Johnson potential with the occurrence of half-metallic
character along the Fermi level. Estimation of elastic parameters is used to check the
mechanical stability and nature of forces occurring in materials, where we see the alloys
display ductile nature along with a Debye temperature of 398.75 K for Mn2NbAl,
337.53 K for Mn2NbGa, and 360.52 K for Mn2NbIn. Furthermore, within the solution of
Boltzmann theory, thermoelectric efficient parameters address its applications in energy
harvesting and solid-state device applications. Thermodynamic potentials have been
keenly predicted by implementing quasi harmonic Debye model to descript its stability
at high temperature and pressure varying conditions. The prediction of ground state and
thermodynamic properties from extensive first-principles calculations could be beneficial
for its future experimental insights with intriguing applications. Hence, the overall theme
from the current study creates an application stand in spintronics, power generation, as
well as green energy sources for future technologies.

KEYWORDS

delocalized d electrons, elastic properties, half-metallicity, lattice thermal conductivity, power

factor, Seebeck coefficient

1 | I N T RO DU CT I O N

Noteworthy consideration on the intermetallic Heusler alloys has attracted attentions over decades as they demonstrate amazing capabilities like robust
spin-polarization, magneto-resistance, gapless semiconductor based on spin to gigantic magneto-caloric, phase transition half-metallic magnetism, and
thermoelectric (TE) effects.[1–7] Spintronics is a swiftly advanced area in the field of modern technology. Those types of ultramodern high machinery
electronics based on spin system are used to transport modernizes in high-technological fields.[8,9] The TE and spintronics are the off-shoots of half-
metallic ferromagnetism (HMF) used in semiconductors possessing ferromagnetic (FM) character,[10] magnetic tunnel junctions,[11] typically uses the
data in semantic memory Scheme[12] and some material that exhibits both FM and semiconductor properties offers the exciting outlook of combining
nonvolatile magnetic storage, and conventional semiconductor electronics.[13] TE materials[14,15] are the alternate sources of energy for regulating the

Int J Quantum Chem. 2020;e26216. http://q-chem.org © 2020 Wiley Periodicals, Inc. 1 of 19

https://doi.org/10.1002/qua.26216
2 of 19 SOFI AND GUPTA

consumption of the trending fossil fuels due to their ability to convert waste heat into electricity. The TE properties are strongly depending upon the
electronic properties mostly on the band gap of the material.[16] The low-band gap materials have a high value of electrical conductivity and low value
of the thermal conductivity that enhance the electrical to thermal conductivity ratio for best TE materials. These materials are currently being investi-
gated in faster rates than the other technologically important materials due to their ecofriendly and efficient energy convergence management. The TE
performance of a material is characterized by thermopower, which is the measure of the electromotive force generated by the material when a temper-
ature gradient is applied across it. The efficiency for a given TE material is identified by figure of merit (zT) indicated as

S2 σT T
ZT = = PF ð1Þ
κ ele + κ lat κ Tot

Where S is Seebeck coefficient, σ is electrical conductivity, κ ele is electronic thermal conductivity, κ lat is lattice thermal conductivity, and T is absolute
temperature. S2σ is called power factor (PF) and κ Tot is total thermal conductivity which is equal to the sum of lattice thermal conductivity and electrical
thermal conductivity. For a good TE efficient material, it should be capable to carry high PF (PF = S2σ) output and lower thermal durability.
Current efforts in band gap engineering involve two different aspects of spintronics. The first is attaining giant magneto-resistance-based
technology by emerging novel materials with high spin polarization of electrons or creation developments in the prevailing devices for improved
spin filtering.[17] Another effort, which is more essential, focuses on determining novel ways of both generation and exploitation of spin-polarized
currents. These include searching in semiconductors for spin transport and concerning techniques in which semiconductors can be utilized as spin
polarizers[7] and spin valves.[18] Additional intention is given toward Heuslers as they have identical crystallographic structure with different func-
tional characteristics and certain are similar in electronic structure.[19,20] In the present scenario, the demand of half-metals (HMs) holding high
Curie temperatures is more essential and the research community is searching for such novel materials.
Half-metallic materials along with the associated ferromagnetism are initiated in colossal amount, for example, in oxides comprising FM
coupling,[21] transition metal-doped semiconductors,[22] pnictides comprising chalcogenides etc.[23,24] delivering Zn-blende configuration, Heuslers
etc.[25] Among the Mn2YZ (Y is any III-IV element and Z is s,p-group) Heuslers, Mn2VAl was the first HMF deliberate theoretically predicted and
gives experimental confirmation.[26,27] Mn2VZ Heuslers (Z = Sn, Ga, In, Si, Ge, and Al)[28] was also investigated. Among Mn2VZ (Z = Sn, Ga, Al, and
In) projected to be virtually HMF in various possible crystal structures with different alignments of Mn spins.[29] So, there is a need of finding such
materials which exhibit the efficient TE, spintronic, and half-metallic properties. Hence, we expand the basic understandings, the nature of elec-
tronic structure, magnetization, mechanical, as well as their undecided thermo-physical properties holding L21-structure of Mn-based alloys. The
entire manuscript is distributed in different subdivisions. Section 2 is about computational insights. Section 3 elucidates the results and their dis-
cussions, the conclusions are drawn in Section 4.

2 | M E TH O DO LO GY

Density Functional Theory (DFT) is one of the most standard and successful quantum mechanical tools used for the exploration of different properties
in the solid materials. It is nowadays used routinely for determining the ground-state properties of molecules and delivers an elaborated band structure
along with magnetism for a system. DFT nowadays has become workhorse for electronic structure calculations. The full potential linearized augmented
plane-wave method with generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ) were used for exchange-correlations as
implemented in WIEN2k.[30] Exchange correlation is assumed to be the functional of spatial gradients and charge density ρ(r) in GGA scheme and is
Ð 3
EGGA
xc = εxc F ðρ, rρÞd r. In this case, F (ρ, 4ρ) is put into other ways. Within GGA, the band profile is not well explained of strongly correlated struc-
ture, this is due to band gap underestimation of electron self-interaction. Therefore, for having accuracy, mBJ potential is used to solve this under-
pffiffiffiffiffiffiffiffiqffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
estimated problem to undertake d electrons in an active approach. The mBJ is usually taken as V mBJ BJ
x,σ ðr Þ = CV x,σ ðr Þ + ð3C −2Þ
Q
1 5=12 2tσ ðr Þ=ρ ðr Þ
σ

PNσ PNσ
here, tσ ðr Þ = 12 i rψ *i,σ :rψ i,σ signifies kinetic energy with ρσ ðrÞ = i ψ *i,σ :ψ i,σ as the density of charge. The conventional unit cell is allocated into
two sections under the scheme of full potential. Muffin-tin spheres at interstitial region and atomic locations. The Muffin-tin radius is chosen
carefully so that there is zero leakage of charge. For self-consistent calculation, we have used 2000 k-mesh points to acquire convergence.
An ample mesh of 105 k-points has been cast-off to attain convergence. The transport properties were estimated within the elucidation
of Boltzmann theory to inspect the transport coefficients. Relaxation time (τ) assumed possesses direction independency and preserved
as (10−15 seconds) inside carrier concentration and range of temperature.

3 | RESULTS AND DISCUSSION

This section delivers the results and their discussion of various properties.
SOFI AND GUPTA 3 of 19

3.1 | Structural properties and mechanical stability

Mn2NbX (X = Al, Ga, In) Heuslers have been initiated apparently in cubic crystal configuration possessing Fm-3 m (#225) space group. Conforming
locations of atoms Mn (1/4, 1/4, 1/4), Nb (1/2, 1/2, 1/2), and X (0, 0, 0) as depicted in Figure 1.
To analyze the pressure effect on the structural properties, Gibbs 2 code is incorporated to generate pressure-volume (P-V) data by calculat-
ing unit cell volumes under a series of applied hydrostatic pressures and is represented in Figure 2. The continuity in P-V plot indicates the
absence of any structural phase transition from highly symmetric cubic structure to other structural phase.

3.1.1 | Cohesive and formation energy

The cohesive energy is an important thermodynamical feature, which defines its strength capability of the material and can be measured experi-
mentally by the process of heat of sublimation. It conveys us about the bond strength of a material, which is equal to the energy needed to break
the intermolecular physical links. It is regarded a dynamic quantity by which all thermodynamic parameters as well as chemical bonding can be elu-
cidated. Per atom cohesive energy for a crystal can be obtained as[31]:
The connecting relation of cohesive energy for Mn2NbX (X = Al, Nb, In) takes as;

 
A B xEAatom + yEBatom −EAx By
x y
ECoh = ð2Þ
x+y

h i
Mn + E Nb + E X = ðAl,Ga,InÞ −E Mn2 NbX
2Eiso iso iso Total
Mn2 NbX
ECohesive = ð3Þ
4

F I G U R E 1 Crystal configuration in conventional unit cell of

Mn2NbX (X = Al, Ga, and In)

435
430 Mn2NbAl
425 Mn2NbGa
420
Mn2NbIn
415
410
405
Volume (Å3)

400
395
390
385
380
375
370
365
360
355
350
345
FIGURE 2 Variation of volume with 0 2 4 6 8 10 12 14 16 18 20

pressure Pressure (GPa)

4 of 19 SOFI AND GUPTA

here, Eiso iso iso Total

Mn , ENb , E X = ðAl,Ga,InÞ are isolated atomic energies of Mn, Nb, X (=Al, Ga, In), respectively, and E Mn2 NbX is the total energy/unit. The calculated
cohesive value of Mn2NbAl, Mn2NbGa, and Mn2NbIn is 5.12 eV/atom, 4.70 eV/atom, and 4.28 eV/atom, respectively. These predicted values
inform that atoms in a crystal lattice are strongly withheld each other and will retain their structure over wide range of external forces.

(A) -108996.36
FM Mn2NbAl
-108996.47 NM
AFM
-108996.58
Energy (eV)

-108996.69

-108996.80

-108996.91

-108997.02

-108997.13

0.0375 0.0390 0.0405 0.0420 0.0435 0.0450 0.0465 0.0480

Volume (nm3)

(B) -162607.80

FM Mn2NbGa
-162607.92
NM
-162608.04 AFM

-162608.16
Energy (eV)

-162608.28

-162608.40

-162608.52

-162608.64

-162608.76

0.044 0.046 0.048 0.050 0.052 0.054 0.056

Volume (nm3)

(C) -277461.12
FM Mn2NbIn
-277461.18 NM

-277461.24 AFM

-277461.30

-277461.36
Energy (eV)

-277461.42

-277461.48

-277461.54

-277461.60

-277461.66

-277461.72

-277461.78
0.048 0.050 0.052 0.054 0.056 0.058
F I G U R E 3 The optimizations
Volume (nm3) plots for Mn2NbX (X = Al, Ga, In)
SOFI AND GUPTA 5 of 19

F I G U R E 4 Calculated total -108995.5

(A) -108996.42
energy as a function of unit cell Mn 2NbAl -108995.6
-108996.48 Cu2MnAl prototype
volume of Mn2NbX (X = Al, Ga, In)
-108996.54 Hg2CuTi prototype -108995.7
in Hg2CuTi and Cu2MnAl-
-108996.60 -108995.8
prototype structures
-108996.66
-108995.9
-108996.72
-108996.78 -108996.0

Energy (eV)
-108996.84 -108996.1
-108996.90 -108996.2
-108996.96 -108996.3
-108997.02
-108996.4
-108997.08
-108997.14 -108996.5
-108997.20 -108996.6
-108997.26 -108996.7
-108997.32
-108996.8
0.038 0.040 0.042 0.044 0.046 0.048
Volume (nm3)
(B)
Mn 2 NbGa Cu 2 MnAl prototype -162608.00
-162608.11

-162608.18 Hg 2 CuTi prototype -162608.04

-162608.25 -162608.08

-162608.32 -162608.12
Energy (eV)

-162608.39 -162608.16
-162608.46
-162608.20
-162608.53
-162608.24
-162608.60
-162608.28
-162608.67
-162608.32
-162608.74

0.044 0.046 0.048 0.050 0.052 0.054 0.056

Volume (nm3)

(C) -277460.60
-277461.18
Mn 2 NbIn Cu 2 MnAl prototype
-277460.64
-277461.24 Hg2 CuTi prototype
-277461.30 -277460.68

-277461.36
-277460.72
Energy (eV)

-277461.42
-277460.76
-277461.48

-277461.54 -277460.80

-277461.60 -277460.84
-277461.66
-277460.88
-277461.72
-277460.92
-277461.78
0.048 0.050 0.052 0.054 0.056 0.058
Volume (nm3)

Heusler alloys can be synthesized and form stable phases. In order to demonstrate that Mn2NbX alloys could be synthesized with stable
phases, we calculated the formation energy Ef by subtracting the sum of equilibrium total energies for the constituent elements from the equilib-
rium total energies of corresponding alloys by using the formula. The calculated formation energies turn out to be negative, which indicates that
these alloys can easily be synthesized experimentally.
6 of 19 SOFI AND GUPTA

T A B L E 1 The calculated lattice

Band-gap
constant (ao in 10−1 nm), unit cell volume
Alloy ao V0 B B0 E0 Ecoh Eformation GGA mBJ (V0 in 10−2 nm3), bulk modulus (B in GPa)
and its pressure derivative (B0 ), minimum
Mn2NbAl 6.01 4.10 220.05 4.79 −108997.11 5.12 −1.50 0.30 0.46
ground-state energy (E0 in eV), cohesive
Mn2NbGa 5.98 4.90 236.15 4.98 −162608.77 4.70 −1.28 0.21 0.59 energy (eV/atom) and band gaps (eV) of
Mn2NbIn 6.27 5.30 128.59 5.09 −277461.76 4.28 −1.05 0.24 0.49 Mn2NbX (Al, Ga, In) alloys

T A B L E 2 The calculated elastic

Parameter Mn2NbGa Mn2NbAl Mn2NbIn
constants and other mechanical
C11 (GPa) 254.69 226.11 190.54 parameters at equilibrium
C12 (GPa) 227.47 217.79 98.11
C44 (GPa) 63.28 90.54 45.55
B (GPa) = BV = BR = (C11 + 2C12)/3 236.54 220.56 128.92
GV (GPa) = (C11 − C12 + 3C44)/5 43.41 55.98 45.82
G (GPa) = GH = (GV + GR)/2 34.56 77.53 45.81
Y (GPa) = 9BG/(3B + G) 98.86 208.19 122.87
ν = (3B − Y)/6B 0.43 0.34 0.34
A = 2 C44/(C11 − C12) 4.64 21.76 3.18
CP (GPa) = C12 − C44 164.19 127.25 52.56
B/G 6.84 2.84 2.81
G/B 0.14 0.35 0.35
ρ (g/cm3) 6.37 6.21 6.20
3
Vt (10 m/s) 2.32 4.06 2.71
Vl (103m/s) 6.65 8.80 5.53
3
Vm (10 m/s) 3.25 5.56 3.70
θD (K) 337.53 398.75 360.52
(Tm ± 300) (K) 2058.47 1889.53 1679.28

T A B L E 3 The calculated sound

Planes Sound velocities Mn2NbAl Mn2NbGa Mn2NbIn
velocities (m/s), where vl is the
[100] vl 6034.12 6323.18 5543.66 longitudinal sound velocity, vt2 and vt1
vt1 3818.33 3151.84 2710.49 refers to the second and first the
vt2 3818.33 3151.84 2710.49 transverse mode of sound velocity
respectively, along different directions
[110] vl 6559.77 6543.18 5191.49
for Mn2NbX (X = Al, Ga, In)
vt1 1157.48 2067.16 3861.09
vt2 3818.33 3151.84 2710.49
[111] vl 7413.30 7097.84 5530.75
vt1 2768.09 2176.17 2723.65
vt2 2768.09 2176.17 2723.65

To outline the various properties, we correctly evaluation the ground state expending the Murnaghan's equation given as;
8" #3 " 2 #2 " 9
 2  2=3 #=
9V O BO < V O 3 0 V0 3 VO
EðV Þ = EO + − 1 B0 + −1 − 1 6 −4 ð4Þ
16 : V V V ;

where, B, V symbolizes Bulk's modulus, and thermodynamic volume B0 0 its pressure derivative. To achieve the optimization of structure and geom-
etry, the structural optimization is performed in FM, antiferromagnetic (AFM), and diamagnetic (NM) configurations within the GGA functional
scheme amongst which the FM is found to be stable phase rather than AFM and diamagnetic as showed in Figure 3. The prototype structure for
Mn2NbX is displayed in Figure 4 which illustrates that Cu2MnAl prototype is stable than Hg2CuTi prototype. The fetched values from the stability
curve are enlisted in Table 1.
SOFI AND GUPTA 7 of 19

Elasto-mechanical response provides the better understanding of the material for its industrial purposes. The mechanical stability provides
the information of stability factors which mainly includes; interatomic bonding, Poisson's ratio, internal strain, toughness, fracture, melting temper-
ature, and crystal's sound velocity load deflection etc. The mechanical conditions possessing stability (C11 − C12) > 0, C44 > 0, C11 > 0, and
C11 > B > C12 reported elsewhere[32] are satisfied. For a cubic phase, Poisson's ratio (ν), the Voigt shear (GV), Reuss-Hill (G), bulk (B), and Young's
(Y) moduli are calculated using the relations given earlier[33] and illustrated from Table 2.
As evident from Table 2, high Young's modulus (Y) signifies that it has ability to withstand any change in length or tension applied. Here, the calcu-
lated value of Y suggests that Mn2NbAl is stiffer than Mn2NbGa and Mn2NbIn. The higher value of shear modulus indicates the covalent nature of
bonding. Thus, shear and Young's modulus indicates the stiffness of the material and possessing covalent nature. For a given material, Poisson's ratio (ν)
is yet other criteria confirming the ductility and brittleness. If its value is >0.26, the material retains ductile otherwise acts as brittle one. It also conveys
the fundamental evidence about the bonding forces prevailing in the materials. For central force in the solid, the Poisson's ratio has a boundary of 0.25
to 0.5. Our calculated values “ν” lies in this particular range, suggests the central type bonding for Mn2NbX. The bonding character of cubic structures
can also be designated by means of their Cauchy pressure (Cp).[34] For a particular material possessing metallic type bonding character, the Cp is positive,
for angular bond it must be negative. In addition, ductile (brittle) nature of material is explained by its positive (negative) value. It is clear that the com-
puted value of Cp is positive for Mn2NbX, delivers that those alloys are ductile in nature with angular characteristic of bonding. The ductility or brittle-
ness is interpreted by Pugh's ratio (B/G).[35] As per Pugh's criterion, a high/low B/G criterion is connected with ductile/brittle character. The highlighted
value that splits the brittle and ductile character is 1.75. The computed value of B/G ratio of the present materials is higher than critical value hence
delivers the ductile of these Heuslers. The Frantsevich's ratio (G/B)[36] having value <1.06, designating that these alloys are possessing minimum resis-
tance in contradiction to shear distortion. The other imperative physical quantity that tells us stability of material and nature of elastic wave in material
is anisotropic factor.[37] For a perfect isotropic material, anisotropic factor (A) is unity, and deviancy from unity delivers the extent of elastic anisotropy.
The calculated value of “A” is more than unity indicates that Mn2NbAl is more elastically anisotropic compared to Mn2NbGa and Mn2NbIn.

FIGURE 5 Band profile of Mn2NbX (X = Al, Ga, In) Heuslers at different pressures
8 of 19 SOFI AND GUPTA

FIGURE 5 (Continued)

Debye temperature can be projected expending sound with average velocity vm.

 1
h 3nNA ρ 3
θD = vm ð5Þ
k 4π M

Here “vm” average sound velocity, “ρ” is mass/volume.

The vm is approximated using transverse velocity (vt) and longitudinal velocity (vl).

   − 13
1 2 1
vm = 3
+ 3 ð6Þ
3 vl vt

vl and vt can be fetched out by,

sffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi sffiffiffiffi
ð3B + 4GÞ G
vl = ; vt = ð7Þ
3ρ ρ

Using the values of the vital parameters, we have achieved the value of θD, which is 398.75 K for Mn2NbAl, 337.53 K for Mn2NbGa, and
360.52 K for Mn2NbIn. It confirms a declining inclination with the increasing size of X = (Al, Ga, In).
SOFI AND GUPTA 9 of 19

FIGURE 5 (Continued)

Additionally, the melting temperatures of these alloys are calculated.[38]

Tm = ½553 + 5:911 ðC11 Þ  300 ð8Þ

The computed values of Tm for these are given in Table 2. From the calculated value of Tm values are quite high and decreases from
Ga > Al > In. Therefore, at elevated temperatures they may preserve their crystal structure.
The phase velocities for transverse and longitudinal modes from elastic constants have been calculated. Elastic waves in cubic Fm-3 m sym-
metry reflect only exist in [111], [110], and [100] and directions of the alloy. For further directions the traveling waves are quasi transverse or lon-
gitudinal.[39] The intended values of are depicted in Table 3.

3.2 | Half-metallicity and magnetism

Electronic character of a system is mainly dependent on exchange correlation energy. For this reason, we have applied different approxima-
tion like GGA and mBJ functionals. Since GGA is unable to give the exact prediction of band structure of systems with is highly correlated
by electrons, thereby underestimates the band gap of the material. Besides this for this computational study the inclusion of strong correla-
tion potential (GGA + U) where Ueff = U − J where U and J are the Coulomb and exchange parameters was not recommended due to the for-
mation of metallic band profiles upon trying all the U values ranging from 0.05 to 0.50 Ry. In addition to this we have precisely vary the
exchange parameter J from 0.00 to 0.4 Ry to define the magnetic interaction between its various constituents. Hence, due to the lack of
10 of 19 SOFI AND GUPTA

(A) 7 (B) 3.0 Mn-d

6 Mn2NbAI GGA 2.5 Mn2NbAI Mn-d eg
5 mBJ Mn-d
2.0 t2g
4 Nb-d
3 1.5 Nb-d eg

pDOS (states/eV)
Nb-d
DOS (states/eV)

2 1.0 t2g
Al-p
1
0.5
0
-1 0.0
-2 -0.5
-3
-1.0
-4
-1.5
-5
-6 -2.0
-6 -5 -4 -3 -2 -1 0 1 2 3 4 5 6 -6 -5 -4 -3 -2 -1 0 1 2 3 4 5 6
Energy (eV) Energy (eV)

(D) 2.4
Mn-d
Mn-d
(C) 6 1.8 Mn-d
eg

t2g
5 GGA Nb-d
4 mBJ 1.2 Nb-d eg

3 Nb-d

pDOS (states/eV)
t2g
Ga-p
2 0.6
DOS (states/eV)

1
0 0.0
-1
-0.6
-2
-3
-1.2
-4
-5 Mn2NbGa Mn2NbGa
-1.8
-6
-6 -5 -4 -3 -2 -1 0 1 2 3 4 5 6 -6 -5 -4 -3 -2 -1 0 1 2 3 4 5 6
Energy (eV) Energy(eV)

(E) 10 (F) 3.0

Mn-d
2.5 Mn2NbIn
8
Mn2NbIn GGA Mn-d eg

2.0 Mn-d t2g

6 mBJ Nb-d
1.5 Nb-d eg

4 1.0 Nb-d t2g

pDOS (states/eV)

In-p
DOS(states/eV)

2 0.5

0 0.0
-0.5
-2
-1.0
-4
-1.5
-6
-2.0
-8 -2.5
-10 -3.0
-6 -5 -4 -3 -2 -1 0 1 2 3 4 5 6 -6 -5 -4 -3 -2 -1 0 1 2 3 4 5 6
Energy (eV) Energy (eV)

FIGURE 6 The total and partial spin-polarized density of states plots of Mn2NbX (X = Al, Ga, In). The vertical line represents Fermi level

insufficient potential which enables to create half-metallic gap was completely ignored to carry out the exact electronic band profiles of
these cubic crystals. In order to precise the results modified version of Becke-Johnson (mBJ) has been taken into consideration to scrutinize
the exact prediction of band gap in Mn2NbX. It is worthy to say that no experimental information is available regarding their band gaps.
So, our work will be the supportive reference for the future experimentalists to enhance the band nature of these alloys. The mBJ band profile
designates the half-metallicity of Mn2NbX alloys. HMs are a type of materials where we observe a metallic nature for one kind of electron
spin and a semiconducting gap at the Fermi level (EF) for the other electron spin, thus having 100% spin-polarized electrons at EF. Here in our
case, at 0GPa the spin up shows a semiconducting nature and spin down shows metallic character resulting 100% spin polarization at EF
for Mn2NbX. Such materials are a good source of spin-polarized electrons for applications in the trending field of spintronics, which manipulates
the spin degrees of freedom of electrons in addition to their charges, and possess numerous applications.
The calculation of spin polarization is calculated by;

N " ðEf Þ−N # ðEf Þ

P ð%Þ = × 100 ð9Þ
N " ðEf Þ + N # ðEf Þ

where, N (#) (") (Ef) is the density of electronic states at the Fermi level with corresponding spin direction("#). On further increasing the pressure
(5GPa, 10GPa, 15GPa, 20GPa) the nature of these alloys gets changed that is, these becomes metallic in nature due to lattice compression.
SOFI AND GUPTA 11 of 19

(A) (B)
2.2 Mtot Mn2NbAl 2.2 Mtot Mn2NbGa
2.0 Mn 2.0 Mn
Nb Nb
1.8 1.8
Al Ga
1.6 Int. 1.6 int.
1.4 1.4
Magnetic moment (B)

Magnetic moment (B)

1.2 1.2
1.0 1.0
0.8 0.8
0.6 0.6
0.4 0.4
0.2 0.2
0.0 0.0
-0.2 -0.2
-0.4 -0.4
0 2 4 6 8 10 12 14 16 18 20 0 2 4 6 8 10 12 14 16 18 20
Pressure (GPa) Pressure (GPa)

(C) M tot Mn2NbIn

2.0 Mn
Nb
In
1.6 Int.

1.2
Magnetic moment (B)

0.8

0.4

0.0

-0.4

-0.8
0 2 4 6 8 10 12 14 16 18 20
Pressure (GPa)

F I G U R E 7 Variation of total and individual magnetic moments of Mn2NbX (X = Al, Ga, In) alloys at different pressures (GPa), where Mtot (μB)
is total magnetic moment and Int. (μB) is of the interstitial magnetic moment

Due to which the spin polarization character gets reduced, more and more levels crossing the Fermi level. At 5GPa the value of spin polarization
is 91%, at 10GPa 87%, at 15GPa 76% and at 20GPa 71%. The calculated band structures at different pressures are almost similar in both spins
with a little difference at the Fermi level. In both spins, these materials are found to have conducting nature at the Fermi level in both spin up and
spin down states remains completely occupied and shows a metallic nature.
Moreover, from DOS plot of Mn2NbIn via GGA method is apparent that large number of states around Fermi level in both spins orientations
indicating the metallic nature of the alloy. However, on the application of mBJ potential, the peaks at Fermi level are shifted in spin up channel
opening a semiconducting gap of 0.49 eV for Mn2NbIn in the locale of Fermi level, whereas in case of Mn2NbAl and Mn2NbGa the band gap is to
0.46 eV and 0.59 eV, respectively, as illustrated in Figure 5. If we look on density of states (DOS) plots, the d-states of Mn lies in vicinity of Fermi
level deliver a prominent role in describing the electronic representation of these alloys. The down-spin originates metallic one owing to the main-
tenance of Fermi level by Mn-d states, with major contributions from Mn-dt2g states. The Nb-d states are mostly empty and have maximum con-
tribution for valance band formation. In Mn2NbX, X atom has s,p electrons and shows a deep lying s-band. The total DOS plot here is unevenness
in the down-spin and up-spin channels with high asymmetric character of Mn-states, which fulfills the basis for magnetic moment. Further, the
exploration of partial DOS signifies the hybridization amongst d-orbitals group III and IV elements of Mn and Nb which are mainly prominent.
12 of 19 SOFI AND GUPTA

(A) (B)
420 54
Spin up Mn2NbAl 550 Spin up Mn2NbGa 30
400 Spin dn 48 Spin dn
500
380 42 25

360 36
450
20
S (PV/K)

S (PV/K)
340 30 400

320
15
24
350
300 18 10
300
280 12

250 5
260 6

240 0 200 0
0 100 200 300 400 500 600 700 800 0 100 200 300 400 500 600 700 800 900
Temperature (K)
Temperature (K)

(C) 80
Spin up Mn2NbIn 14
70
Spin dn
12
60

50 10
S (PV/K)

40 8

30 6

20
4

10
2
0
0 100 200 300 400 500 600 700 800
Temperature (K)

FIGURE 8 Computed Seebeck coefficients of Mn2NbX (X = Al, Ga, In) with temperature

Figure 6 illustrates the spin-polarized DOS ranging from −6 eV to 6 eV at 0 GPa. From this the inclined number of peaks of DOS increases on
going from Mn2NbAl toward Mn2NbIn, which raise their total magnetic moment. Energy difference between non-hybrid and hybrid positions is
the basis of the energy gap in the up-down channel. Hence, the overall band occupation and DOS suggests that d-d hybridization is preserved
within these Heusler alloys. With the application of pressure the lattice constant gets reduced. Due to which inter-atomic distances gets
decreased, the compression makes the energy bands to cross over Fermi level. Thus the material may undergo a transition from semiconducting
to metal. The same behavior is observed when we increase the pressure from 0 to 5 GPa, all the materials make transition from half-metallic to
metallic behavior. However, on additional increasing the pressure at the Fermi level increases the energy states of Mn2NbX.
The magnetic properties are noteworthy from application based perspective. The magnetic properties of Mn2NbX Heusler elucidated from
their partial DOS and total DOS around the Fermi level. Individual atom role and total magnetic moment of Mn2NbX alloys are clarified in
Figure 7. The basis of delivering the high magnetic moment originates owing to half-filled d-orbitals of Mn atoms. However there exists FM cou-
pling amongst several TM which deliver boost the total magnetic moment.
One can observe that increasing in the pressure the magnetic moment gets reduced because of overlapping the states and the electrons gets
bounded into the material. It is more effective on lattice constant due to compression, which alters the physical properties. These comprise elec-
tromagnetic and structural properties of the compounds. Due to the increase in the external pressure which typically alters the net magnetization
of the compound that is, half-metallicity up to some extent. In Mn2NbX, on significantly raising the pressure the nature of these materials exhibits
transformation, that is, from half-metallic to a metallic.
SOFI AND GUPTA 13 of 19

9
(A) (B)
Spin up 2.68 Mn2NbGa Spin up
Mn2NbAl 3.72
8 Spin dn 1.8
Spin dn
2.66
7 3.68
1.5
2.64
6 3.64
2.62 1.2
5 3.60
2.60
4 0.9
3.56
2.58
3
0.6 3.52
2 2.56
3.48
0.3
1 2.54
3.44
0 2.52 0.0
0 100 200 300 400 500 600 700 800 0 100 200 300 400 500 600 700 800 900
Temperature (K) Temperature (K)

(C) 1.80
Mn2NbIn Spin up 2.50
1.75 Spin dn
2.45
1.70
2.40
1.65

1.60 2.35

1.55 2.30

1.50 2.25

1.45
2.20
1.40
2.15
0 100 200 300 400 500 600 700 800
Temperature (K)

FIGURE 9 The calculated electrical conductivity (σ/t), in both the spin channels of Mn2NbX (X = Al, Ga, In) with temperature

(A) 25 (B) 30
In 25 In
20
20
15
15
10 10
5 5

0 0
15
45 Ga
S2V (10-5 W/mK2)
Stotal (PV/K)

12 Ga
30 9

15 6

3
0
200 0
40
Al Al
150
30
100
20

50 10

0 0
100 200 300 400 500 600 700 800 80 160 240 320 400 480 560 640 720 800
Temperature (K) Temperature (K)

FIGURE 10 Calculated A, total Seebeck coefficient and B, Power factor for Mn2NbX (X=Al, Ga, In)
14 of 19 SOFI AND GUPTA

3.3 | Thermoelectricity

TE materials could play a strategic role in the world's energy management. Their use in waste heat recapture, for example, in vehicles is a manifest
and achievable objective for the near future.[40,41] These materials are presently being used at a faster rate because of their ecofriendly and waste
heat management. To overcome the shortcomings of energy for the purpose of conventional crises, the TE materials are assumed to cover the
challenging circumstance. TE properties are significantly depending upon the band structure that governs the electronic and phonon transports.
In a typical TE material, understanding of electron-phonon transport interactions have to be assumed to tailor the transport parameters. For inves-
tigating the electronic transport properties of Mn2NbX (X = Al, Ga, In) Heuslers within band approximation for the charge carriers, we have
exploited the Boltzmann theory[42] which calculates various temperature dependent quantities, like PF, Seebeck coefficient (S), electrical, and
thermal conductivities.
Seebeck coefficient (S) designates creation of induced voltage in response to the temperature gradient of the material. The value of
Seebeck coefficient in the spin up state decreases from 400.07 μVK−1 at 50 K to 257.85 μVK−1 at 800 K; however, in the case of spin down
state there is an increasing inclination from 5.72 μVK−1 at 50 K to 46.89 μVK−1 at 800 K for Mn2NbAl shown in Figure 8A. For Mn2NbGa,
the value of Seebeck coefficient in the spin up state decreases from 556.33 μVK−1 at 50 to 211.83 μVK−1 at 800 K, while on the other hand
in the case of down spin state there is an increasing trend from 2.68 μVK−1 at 50 K to 3.05 μVK−1 at 800 K displayed in Figure 8B. The value

(A) 26 (B)
24
Nlattice 16 Nlattice Mn2NbGa
Mn2NbAl
22 Nelectronic 14
Nelectronic
20 Ntotal Ntotal
12
18
16 10
N(Wm-1K-1)
N(Wm-1K-1)

14
8
12
10 6
8
4
6
4 2
2
0 0

100 200 300 400 500 600 700 800 900 300 400 500 600 700 800 900
Temperature (K) Temperature (K)

(C) 13
12 Nlattice Mn2NbIn
11
Nelectronic
10
Ntotal
9
8
N(Wm-1K-1)

7
6
5
4
3
2
1
0

300 400 500 600 700 800 900

Temperature (K)

FIGURE 11 The variation of total thermal conductivity for Mn2NbX (X = Al, Ga, In) as a function of temperature
SOFI AND GUPTA 15 of 19

of S in the spin up state decreases from 59.53 μVK−1 at 50 to 1.43 μVK−1 at 800 K, while in case of down spin state there is an increasing
inclination from 2.61 μVK−1 at 50 K to 9.33 μVK−1 at 800 K for Mn2NbIn as portrayed in Figure 8C. Here in present case Seebeck coefficient
is positive which designates that holes are as majority carriers and which descripts p-type behavior of these alloys. It is noted that Mn2NbIn
behaves in a different manner as compared to other members of the present family of alloys. In spin up state, “S” remains virtually constant
up to 300 K and then decreases sharply as in the case of other two members of alloys. Also in spin down state “S” increases sharply up to
500 K and then decrease up to 800 K. It confirms a maximum value of “S” at 500 K.
Figure 9 depicts the variation with temperature of electrical conductivity (σ/τ) in up-down spin configurations for Mn2NbX Heuslers.
From the given plots the σ/τ the up-spin increases with the temperature. The increasing values of (σ/τ) show that the material possesses
semiconducting nature in the up-spin. In down spin, it decreases with temperature signifying the metallic behavior. In the spin minority
channel, the conductivity increases from 0.01 × 1020 (Ω.m.s)−1 at 50 K to 8.08 × 1020 (Ω.m.s)−1 at 800 K, while in spin down configuration,
(σ/τ) decreases from 2.67 × 1020 (Ω.m.s)−1 at 50 K to 2.53 × 1020 (Ω.m.s)−1 at 800 K for Mn2NbAl as illustrated in Figure 9A. In Mn2NbGa
the minority spin state (σ/τ) increases from 0.02 × 1020 (Ω.m.s)−1 at 50 K to 1.81 × 1020 (Ω.m.s)−1 at 800 K, howsoever in case of spin major-
ity state (σ/τ) decreases from 3.71 × 1020 (Ω.m.s)−1 at 50 K to 3.43 × 1020 (Ω.m.s)−1 at 800 K as displayed in Figure 9B. For Mn2NbIn the
conductivity increases from 1.41 × 1020 (Ω.m.s)−1 at 50 K to 1.78 × 1020 (Ω.m.s)−1 at 800 K in up spin while in the case of down spin channel
the conductivity decreases from 2.51 × 1020 (Ω.m.s)−1 at 50 K to 2.17 × 1020 (Ω.m.s)−1 at 800 K as shown in Figure 9C. The inclusive trend
exhibited by these materials with temperature dependency of electrical conductivity shows semiconductor in up-spin and metallic performance
in down-spin alignments.
The total Seebeck coefficient is configured by using two current models. The practical relation is written as[43]

σ ð"ÞSð"Þ + σ ð#ÞSð#Þ
S= ð10Þ
σ ð"Þ + σ ð#Þ

Here, ("),(#) are the up and down channel attributions. The total (S) shows an increasing inclinations from 8.23 μV/K to a value of
207.44 μV/K for Mn2NbAl, 2.52 μV/K to 53.36 μV/K for Mn2NbGa and 5.77 μV/K to 23.11 μV/K, for Mn2NbIn respectively as shown in
Figure 10A, describing that the holes as majority carriers. Consequently, the total S is positive, this recommends that these are p-type
material.
To increase the boost of converting waste heat into usable one, we have tied to figure out of its PF defined as PF = S2σ. It is a key parameter
which totally depends upon the DOS. Figure 10B, delivers the calculated PF with the temperature and hints an increasing trend for Mn2NbX
alloys. Recently Mn2—based Heuslers have been predicted in which S. Yousuf et.al, predicted Mn2YSn and Mn2ZnSn with PF 1.20 × 10−5 W/mK2
and 1.05 × 10−5 W/mK2 at room temperature. S. Dar predicted Mn2PtV Heusler with PF 2.05 × 10−5 W/mK2 at room temperature, J. Duan et.al,
predicted Mn2PtX (X = Rh, Pd) Heuslers with PF 2.80 × 10−5 W/mK2 for Mn2PtRh and 2.65 × 10−5 W/mK2 at room temperature. In comparison
to these materials, the calculated value of PF in the current study is 0.01 × 10−5 W/mK2 at 50 K to the value of 45.70 × 10−5 W/mK2 at 800 K
for Mn2NbAl, 0.02 × 10−5 W/mK2 to 14.92 × 10−5 W/mK2 for Mn2NbGa and 0.05 × 10−5 W/mK2 to a value of 30.83 × 10−5 W/mK2 for Mn2
NbIn. At room temperature the value of PF is 2.95 × 10−5 W/mK2 for Mn2NbGa, 4.72 × 10−5 W/mK2 for Mn2NbAl, 6.38 × 10−5 W/mK2 for
Mn2NbIn. The present investigation displayed that Mn2NbX (X = Al, Ga, In) show a value of PF which is high in contrast with these Mn2-based
Heuslers alloys at room temperature. Thus, we found that these materials has a significant value of PF and hence find possible applications in
TE devices.
The lattice thermal conductivity (κ) consists mainly of two parts phonon κ l and electronic κ e contribution. By employing the Boltzmann theory,
we calculate the electronic part κ e, On the other hand the lattice part κ L is calculated through quasi-harmonic Debye approximation. This scheme
approves the application of Slack's equation given as;

AθD 3 V 1=3 m
κλ = ð11Þ
γ 2 n2=3 T

The constant A is defined as:

5:720 × 0:847 × 107

Aðγ Þ = h

i ð12Þ
2 1− 0:514
γ + 0:228
γ2

Here m is the average mass of all the atoms in the crystal, γ is Grüneisen parameter, A is constants (A  3.1 × 10−8), V is volume/atom, θD is the
Debye temperature, n is the number of atoms in the primitive unit cell. Here, in up-spin alignment κ e/τ increases linearly as a function of tempera-
ture, however in the case of down-spin channel, there is small change up to 400 K beyond which a rapid increase can be observed. The total
16 of 19 SOFI AND GUPTA

(A) (B) 80
0 GPa 0 GPa
80 Mn2NbAl Mn2NbGa
5 5
10 70 10
70 15 15
20 20
60
60
Cv (Jmol-1K-1)

50 50

Cv(J/mol/K)
40 40

30 30

20 20

10
10

0
0 50 100 150 200 250 300 350 400 0
0 50 100 150 200 250 300 350 400
Temperature (K)
Temperature (K)

(C) 0 GPa
80 5
Mn2NbIn
10
15
70
20

60

50
Cv(J/mol/K)

40

30

20

10

0
0 50 100 150 200 250 300 350 400
Temperature (K)

FIGURE 12 The heat capacity verses temperature plots for Mn2NbX (X = Al, Ga, In) at various pressures

electronic thermal conductivity is shown in Figure 11. At room temperature, the total thermal conductivity (κ) for Mn2NbAl is 2.30 WK−1 m−1,
Mn2NbGa is 2.45 WK−1 m−1, and that of Mn2NbIn is 2.88 WK−1 m−1.

3.4 | Thermal properties

To govern the importance of the effect of pressure and temperature characteristics, we have employing modified version of quasi-harmonic
approximation (QHA).[44] As there are no such results to show that these alloys can behave under varying pressure and temperature conditions.
Therefore, our study will be helpful for experimentalists to synthesis Mn2NbX alloys. Thermodynamic properties are essential to construct the
materials carrier capability and it also relates the effect and cause effect of dynamics and microstructure of the material. The exact or correct tem-
perature variation of the thermodynamic properties can be attained by assuming the lattice vibrations to be quantized. We have calculated the
deviation of heat capacity (Cv), Grüneisen parameter (γ), and thermal expansion coefficient (α) at different temperatures and pressures. These
thermal quantities were varied from 0 to 400 K and 0 to 20 GPa.
SOFI AND GUPTA 17 of 19

(A) (B) 1.4

0 GPa 0 GPa
5 Mn2NbAl 5
Mn2NbGa
1.4
10 10
1.2 15
15
20
1.2 20
1.0
1.0
D(10-5/K)

D(10-5/K)
0.8
0.8

0.6
0.6

0.4
0.4

0.2
0.2

0.0 0.0
0 50 100 150 200 250 300 350 400 0 50 100 150 200 250 300 350 400
Temperature (K) Temperature (K)

(C) 2.4
0 GPa Mn2NbIn
5
10
2.0 15
20

1.6
D(10-5/K)

1.2

0.8

0.4

0.0
0 50 100 150 200 250 300 350 400
Temperature (K)

FIGURE 13 The thermal expansion coefficient vs temperature at various constant pressures for Mn2NbX (X = Al, Ga, In)

Specific heat is a vital aspect concerning the specific performance of solids under the circumstances of temperature and pressure. Figure 12.
From the plot, we observe that Cv increases with rise in temperature. It is due to increase in temperature vibrations of atoms becomes energetic
and attains a constant value at high temperatures and follows Dulong-Petit law. However, at low temperature Cv varies swiftly with temperature
obeys Debye T3 law.
The thermal expansion coefficient (α) designates how dimensions change an object on application of the thermal gradient.
Figure 13 shown graphically (α) for a pressure of 0 to 20 GPa and temperature ranging between 0 to 400 K. With increasing tempera-
ture one can observe raising trend but a declining trend when the pressure is applied, designating that a lattice compression has a
prominent role.
The Grüneisen parameter (γ) is an imperative tool to describe the thermo mechanical properties and demonstrate the association
among crystal volume and phonon frequency in a crystal. Here, we present the Grüneisen parameter effects for Mn2NbX structure at
different pressure and temperature range. It can be observed from Figure 14 at constant temperatures, a drastic decrease in γ on raising
the pressure. At constant pressure, the Grüneisen parameter rises softly with the increasing temperature. Meanwhile Mn2NbX alloys
have decent γ values, indicates a strong anharmonicity prevailing in this compound. The calculated value of Grüneisen parameter is 1.86
for Mn2NbAl, 2.28 for Mn2NbGa, and 3.21 for Mn2NbIn, which suggests the increasing anharmonicity effect and follows a trend
In > Ga > Al.
18 of 19 SOFI AND GUPTA

(A) (B) 2.38

1.88 0 GPa Mn2NbAl 0 GPa Mn2NbGa
5 2.36 5
10 10
1.86 15 15
20 2.34 20
1.84
2.32
1.82
2.30
γ

γ
1.80
2.28

1.78 2.26

1.76 2.24

1.74 2.22

0 50 100 150 200 250 300 350 400 0 50 100 150 200 250 300 350 400
Temperature (K) Temperature (K)

(C) 3.28
0 GPa
Mn2NbIn
5
3.24
10
15
3.20 20

3.16

3.12
γ

3.08

3.04

3.00

2.96

2.92
0 50 100 150 200 250 300 350 400
Temperature (K)

FIGURE 14 The variation of Grüneisen Parameter (γ) as a function of temperature at various pressures of Mn2NbX alloys

4 | C O N CL U S I O N S

The conclusive remarks show the implementation of spin-polarized calculations based on DFT which predicts the elasto-mechanical,
thermo-physical, magnetic, electronic, and structural properties of new Mn-based full-Heuslers. Structural optimization plots and elastic
constants favor the stability of these alloys in the cubic Fm-3 m structural phase. Spin-resolved band structure displays semiconducting
behavior in up-spin and a metallic character in down-spin channel. Furthermore, explanation of band structure in terms of total DOS and
partial DOS interprets the half metallic nature present in these Heuslers. Moreover, Cauchy pressure, Pugh's ratio etc. suggests the duc-
tile nature of Mn2NbX Heuslers with high melting temperature. Understanding of thermal properties like Grüneisen parameter, heat
capacity, and expansion coefficient were checked to establish their thermal stability against high pressure and temperature range of 0 to
20 GPa and 0 to 400 K, respectively. Further insights on the transport coefficients were absolutely taken into examination to enhance
the applicability of the material for TE application purposes. The room temperature value of these materials displays decent PF and
Seebeck coefficient. For that reason, Mn2NbX alloys are vital applicants for TEs, which also supports the main theme of the present
study.
SOFI AND GUPTA 19 of 19

AUTHOR CONTRIBUTIONS
Shakeel Sofi: Conceptualization; formal analysis; investigation; methodology; visualization; writing-original draft; writing-review and editing.
Dinesh Gupta: Resources; supervision.

ORCID
Dinesh C. Gupta https://orcid.org/0000-0002-9024-744X

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How to cite this article: Sofi SA, Gupta DC. Investigation of structural, elastic, thermophysical, magneto-electronic, and transport
properties of newly tailored Mn-based Heuslers: A density functional theory study. Int J Quantum Chem. 2020;e26216. https://doi.org/
10.1002/qua.26216