Materials Today Communications 38 (2024) 108064

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Materials Today Communications

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Probing electronic, magnetic and thermal properties of NiMnSb Half-Heusler

alloy for spintronics as an environmentally friendly energy resource: A
DFT+U and Monte Carlo study
Y. Toual a ,∗, S. Mouchou a , Upasana Rani c , A. Azouaoui a,b , A. Hourmatallah a,b , R. Masrour a ,
A. Rezzouk a , K. Bouslykhane a , N. Benzakour a
a
Laboratory of Solid Physics, Sidi Mohamed Ben Abdellah University, Faculty of Sciences, BP 1796, Fez, Morocco
b
Ecole Normale Supérieure, BP 5206, Fez, Morocco
c
Division of Research & Innovation, School of Applied and Life Sciences, Uttaranchal University, Dehradun, Uttarakhand 248007, India

ARTICLE INFO ABSTRACT

Keywords: The NiMnSb Half-Heusler alloy has a high Curie temperature (Tc = 720 K) and high spin polarization (P =
Half Heusler 100%), which makes it one of the good magnetic materials with exceptional structural, electrical, magnetic,
DFT+U and thermo-elastic properties. Using Density Functional Theory with Hubbard correction and Monte Carlo
Monte Carlo simulations
methods, we have probed the electronic, magnetic and thermal properties of NiMnSb. The computational
Spintronics applications
study found a lattice parameter of 5.91𝐴̊ and an integer value of total moment magnetic equal to 4𝜇𝐵 using
Magnetic materials
GGA method. However, using the Hubbard correction, these values increased by 0.17% and 9.25% to the
experimental results, respectively, which also resulted in the destruction of the Half-metallic behavior. The
high total magnetic moment is preserved despite bulk and axial strain by varying the relative change of
lattice parameter and c/a ratio. The variation of spin polarization against the change of lattice parameter
to experimental value reveals a very strong spin polarization between -2.2% and 0.2%. The thermal properties
show that the alloy under probing is more stable, both thermodynamically and thermo-mechanically. The
Monte Carlo simulation shows that NiMnSb’s strong ferromagnetic property stays its high as the temperature
rises to 720 K. Above 720 K, NiMnSb joins the group of paramagnetic materials.

1. Introduction is an indicator of the potential use of these materials in spintronics

Due to the serious repercussions of fossil fuel use and the recent
surge in worldwide demand for them, embracing green energy sources
becomes crucial for safeguarding the planet against the dangers as-
sociated with gas emissions, particularly greenhouse gases. Various
solid-state energy conversion technologies, including magnetic mate-
rials, photovoltaic systems, optoelectronics, and thermoelectric mate-
rials, offer numerous advantages, with a special emphasis on their
environmental friendliness.
In thermoelectric, optoelectronic, thermal regulation and thermal
coatings for barrier materials [1–3], the lattice thermal conductivity k𝑙
is an essential parameter. Particularly in thermoelectric applications,
the low thermal conductivity of materials is necessary to increase en-
ergy conversion efficiency, on the contrary, high thermal conductivity
is required in microprocessors to dissipate heat. In magnetic materials,
the densities of spin up and down (𝜌↑ and 𝜌↓ ) near the Fermi level
are important physical quantities to know the spin polarization, which
applications as a green energy resource. This suggests that the density
of one spin near the Fermi level is much greater than that opposite
spin (𝜌↑ ≪ 𝜌↓ or 𝜌↑ ≫ 𝜌↓ ) or one region of spin has a semiconductor
behavior, while the other region has a metal behavior. Good magnetic
materials used in spintronic applications have high spin polarization P
≈ 100 % [4].
The efficiency of magnetic materials is defined by the spin polariza-
tion P as follows:
𝜌↑ − 𝜌↓
𝑃 (%) = × 100 (1)
𝜌↑ + 𝜌↓
Special focus from researchers has been devoted to magnetic Half-
Heusler alloys due to their outstanding technological advantages. These
include their ease of production, greater stability in dynamically com-
plete and robust spin polarization at the Fermi level, diverse composi-
tion options, structural comparability with conventional wurtzite and
zinc-blende structures, as well as similarity to rocksalt semiconductors.

∗ Corresponding author.
E-mail address: yousseftoual83@gmail.com (Y. Toual).

https://doi.org/10.1016/j.mtcomm.2024.108064
Received 19 November 2023; Received in revised form 25 December 2023; Accepted 4 January 2024
Available online 6 January 2024
2352-4928/© 2024 Elsevier Ltd. All rights reserved.
Y. Toual et al. Materials Today Communications 38 (2024) 108064

The exploration of spin-dependent phenomena as a means to inte- test was used to calculate that the plan wave cut-off energy for the
grate traditional charge-based microelectronics with inventive concepts Half-Heusler under study is 60Ry, and that the charge density cut-off
for creating a new class of multi-functional devices has sparked signif- energy is 600Ry. The Monkhorst–Pack system [22] is implemented in
icant research interest in spintronic materials. Among these materials, the reciprocal space of a cubic unit cell of NiMnSb alloy and using the
Full and Half Heusler alloys are the most extensively investigated due k-point mesh of 12 × 12 × 12 we incorporate the first Brillouin zone.
to their high Curie temperature (T𝐶 ), substantial magnetization, and Throughout the computation, we maintained a mixing beta value of 𝛽
unique half-metal ferromagnetic property. Numerous scientists have = 0.7 and decided on a precision of 10−10 Ry for the self-consistent
conducted experiments on the transition metals based on Half Heusler calculation of the convergence threshold. Secondly, the Thermo-pw
alloys, such as CoMnSb and NiMnSb [5–7], and they have discovered code [23] was used to compute the thermal properties of the studied
that both are part of the C1𝑏 structure. alloy NiMnSb . The phonon dispersion curves are determined using the
The potential applications of Heusler alloys hinge significantly on linear-response approach, and the dynamical matrices are determined
their elevated spin polarization and either low or high lattice ther- employing a 2 × 2 × 2 q-points grid, both based on the DFPT.
mal conductivity. The challenging task of discovering Heusler alloys Finally, we have used Monte Carlo simulations [24–26] via the
with exceptionally high spin polarization is compounded by the costly Metropolis algorithm to examine the thermal behavior of magnetiza-
and time-consuming production methods. In light of this, the Half- tion, the derivative of magnetization, and the magnetic susceptibility
Heusler alloy NiMnSb has been extensively studied in various research of the investigated alloy NiMnSb, to determine certain crucial mag-
endeavors. Employing swift computational approaches for ab initio netic parameters for spintronics technology, such as the ferromagnetic–
investigations can substantially streamline the process of identifying paramagnetic phase transition temperature T𝐶 . The cycle boundary
potential alloys for these applications. This paper primarily aims to conditions were imposed and the data were generated at 105 steps per
scrutinize the Half-Heusler alloy NiMnSb for its suitability in spintronic site, discarding the initial 10−4 Monte Carlo steps. The Hamiltonian H
applications, contributing to green energy initiatives by enhancing the of NiMnSb, involved with nearest neighbor interactions between the
performance and efficiency of solar cell energy, storage systems, and various spins of the Ni and Mn atoms, may be described using the Ising
wind turbines. model as follows:
De Grout et al. [8] performed the first experimental investigation ∑ ∑ (∑ )
on the Half-metallicity in 1983. They found that the alloy NiMnSb, 𝐻 = −𝐽𝑀𝑛−𝑀𝑛 𝑆𝑖 𝑆𝑗 − 𝐽𝑁𝑖−𝑁𝑖 𝜎𝑖 𝜎𝑗 − 𝐻𝑒𝑥𝑡 𝑆𝑖 + 𝜎𝑖 (2)
𝑖𝑗 𝑖𝑗 𝑖
which was being probed in a Half-Heusler, is a real spin polarization
alloy and is a member of the Half-metals group (HMs). Even though where:
numerous studies have been conducted on the Half Heusler alloy, J𝑀𝑛−𝑀𝑛 , J𝑁𝑖−𝑁𝑖 and 𝐻𝑒𝑥𝑡 are the exchange interactions between
NiMnSb [9–13] we assert the uniqueness of our study on account of the first nearest neighbor Mn-Mn and between Ni-Ni and the external
its cost-effectiveness, validation of prior experimental and theoretical magnetic field, respectively.
findings, and the unveiling of novel outcomes pertaining to lattice To compute the exchange parameter J𝑀𝑛−𝑀𝑛 and J𝑁𝑖−𝑁𝑖 using the
thermal conductivity (k𝐿 ) utilizing Slack’s model, alongside insights first principles calculations, we employed the following expression:
into thermo-elastic properties. 𝐽𝑀𝑛(𝑁𝑖)−𝑀𝑛(𝑁𝑖) 𝐸𝐴𝐹 𝑀 − 𝐸𝐹 𝑀
This study will focus on the examination of the NiMnSb Half-Heusler = (3)
𝑘𝐵 2𝑧𝑠(𝑠 + 1)
alloy. A search of the literature reveals that this alloy’s thermo-elastic
characteristics have not been studied yet, and the GGA+U approxima- here, E𝐴𝐹 𝑀 and E𝐹 𝑀 represent the total energy of antiferromagnetic
tion and Monte Carlo simulations have not yet been used for probing and ferromagnetic configurations, respectively. z denotes the number of
the NiMnSb alloy. Our attention will be directed towards investigating first nearest neighbors around the Mn(Ni) atom (𝑧 = 8) and s represents
the stability, electronic and magnetic characteristics, as well as ther- the spin.
mal properties of the NiMnSb alloy. This endeavor aims to compile The partial magnetizations are estimated by:
⟨ ⟩
comprehensive theoretical data and offer fundamental insights into the 1 ∑
𝑀𝑀𝑛 = 𝑆𝑖 (4)
physical properties of NiMnSb. GGA and GGA+U approximations were 𝑁𝑆 𝑖
⟨ ⟩
employed together with Density Functional Theory (DFT). Additionally, 1 ∑
the Ising model is used in conjunction with Monte Carlo simulations to 𝑀𝑁𝑖 = 𝜎𝑖 (5)
𝑁𝜎 𝑖
investigate the thermal magnetic behavior of NiMnSb. This computa-
tional study took the following approach: The first part one provides the The total magnetization is calculated by:
( )
theoretical foundations and computational details. Part two describes 1
𝑀𝑡𝑜𝑡 = 𝑁𝑠 𝑀𝑀𝑛 + 𝑁𝜎 𝑀𝑁𝑖 (6)
and contrasts the obtained findings with other researched Half-Heusler 𝑁𝑡𝑜𝑡
structures that are analogous. The conclusion follows in Section three. The total susceptibility is:
( )
1 2
2. Computational method and theory 𝜒𝑇 = ⟨𝑀𝑡𝑜𝑡 ⟩ − ⟨𝑀𝑡𝑜𝑡 ⟩2 (7)
𝑘𝐵 𝑇
Firstly, we used the Density Functional Theory (DFT) [14] and Den- where, k𝐵 , T, N𝑡𝑜𝑡 , N𝑆 and N𝜎 are the Boltzmann constant, absolute
sity Functional Perturbation Theory (DFPT) to figure out the structural, temperature, the total number of spins, the number of spins S and the
electronic, and magnetic features of the half-Heusler alloy NiMnSb number of spins 𝜎, respectively.
using the Quantum Espresso (QE) code [15,16]. The generalized gra-
dient approximation GGA with the PBE parameterization [17], was 3. Results and discussion
developed by Perdew, Burke and Ernzerhof. To deal with the d-orbitals
of the Ni and Mn atoms, the Hubbard correction was added (GGA+U 3.1. Structural and chemical stability of NiMnSb
approximation [18,19]). The calculated Hubbard parameters of Ni and
Mn using Density Functional Perturbation Theory with HP code [20] The crystal structure and geometry of the studied ferromagnetic
as a part of the QE code are U𝑁𝑖 = 6.8734 eV and U𝑀𝑛 = 3.9657 eV. Half-Heusler alloy NiMnSb is depicted in Fig. 1, which is crystallized
Vanderbilt Ultrasoft Pseudo-potentials [21] detailed the interactions in a 𝐶1𝑏 face-centered cubic space group F43 ̄ m (N◦ .216) [11], where
between valence electrons and the ionic core, and the valence electron the Ni atoms located at (0.25, 0.25, 0.25) sites, Mn atoms at (0, 0,
configurations for each atom studied in this study are as follows: Ni 0) sites and Sb at (0.5, 0.5, 0.5) sites. Firstly, to estimate the ground
[Ar] 3𝑑 8 4𝑠2 , Mn [Ar] 4𝑑 10 5𝑠2 5𝑝3 and Sb [Ar] 3𝑑 7 4𝑠2 . A convergence states structural of this alloy for GGA and GGA+U methods, we have

2
Y. Toual et al.
Fig. 1. The crystal structure of Half-Heusler alloy NiMnSb.
calculated the total energy as function of lattice parameter and the
obtained results of the difference between total energy and ground
state energy fitted using Birch–Murnaghan’s equation of state [27] are
plotted in Fig. 2(a). According to this figure, we can note that the
curves illustrate two parabolic curves with two optimal values found at
5.91𝐴̊ using the GGA method and at 6.05𝐴̊ using the GGA+U method,
which are in good agreement with the experimental study reported in
Ref. [11]. We can also observe that the difference between the compu-
tational and experimental lattice parameters of NiMnSb alloy are 0.01𝐴̊
(being equivalent to 𝛥𝑎 = 𝑎𝑒𝑥𝑝 × 0.17%) and 0.15𝐴̊ (being equivalent
to 𝛥𝑎 = 𝑎𝑒𝑥𝑝 ×2.54%), respectively. This negligible difference in the
change of lattice parameter between the theoretical and experimental
values validates the computational study of structural properties. We
also notice that as the lattice parameter changes, the total energy
decreases until the ground state, which then increases as the lattice
parameter changes. Furthermore, when compared to the GGA method,
the correction of hybridization between the d-states of transition metals
Ni and Mn resulted in a small shift in the change of lattice parameter
as well as a shift in the position of the ground state of NiMnSb.
Secondly, the effect of tetragonality distortion on structural stability
was also considered. We calculated the ground state total energy of
the tetragonal structure by applying the axial strain along the 𝑧-axis,
where the c/a ratio ranges from 88% to 114%. The difference between
the total martensitic energy and austenitic ground state energy E𝑇 -E𝐶
is plotted in Fig. 2(b) as a function of the c/a ratio. According to this
figure, we obtained a parabolic curve that accepts one minimum value
when the structure is not strained (c = a is called a cubic phase or
austenitic phase). We also notice that when the c/a ratio is strictly less
than 100% (it is called the tetragonal phase or martensitic phase), the
relative total energy is an decreasing function in terms of c/a; otherwise
(tetragonal phase or martensitic phase), it is an increasing function,
indicating that the studied alloy is more stable in the cubic structure
where the 𝑧-axis is not strained. So, the martensitic transition is not
possible under tetragonal distortion, this result is in agreement with
those reported about the similar Half-Heusler CoMnTe [28]
Thirdly, the Half-Heusler under probing NiMnSb has been syn-
thesized experimentally [11] but its chemical stability has not been
studied yet. In this context, addressing a crucial question regarding the
chemical stability of NiMnSb, we computed the cohesive energy per
atom (E𝑐 ). The chemical stability of NiMnSb was conducted using the
following mathematical equations:
{ }
𝑁𝑖𝑀𝑛𝑆𝑏 1 𝑁𝑖𝑀𝑛𝑆𝑏 𝑖𝑠𝑜 𝑖𝑠𝑜 𝑖𝑠𝑜
𝐸𝑐𝑜ℎ,𝑀 = 𝐸0,𝑀 − 𝐸𝑁𝑖 − 𝐸𝑀𝑛 − 𝐸𝑆𝑏 (8)
3
3
Materials Today Communications 38 (2024) 108064
Where E𝑁𝑖𝑀𝑛𝑆𝑏
0,𝑀
and E𝑖𝑠𝑜
𝑎𝑡𝑜𝑚 are the ground state total energy of NiMnSb
using two methods (M= GGA or GGA+U) and the energy of an atom in
an isolated state.
If the cohesive energy (E𝑐 ) is negative, meaning that the total
ground state energy of NiMnSb when atoms are chemically bonded
together is smaller than the sum of the total ground state energy for
each atom when they are isolated from each other, then we categorize
the structure as more stable in the bulk phase. Conversely, if Ec is
positive, the structure is considered unstable.
The cohesion energy of NiMnSb is calculated and listed in Ta-
ble 1. According to these results, the total energy of the formed
structure is less than the sum of the isolated energies for each atom
∑
(E0,𝑀 < 𝑖 𝐸𝑎𝑡𝑜𝑚(𝑖𝑠𝑜) ) using both approximations, which indicates that
the formed alloy NiMnSb is more energetically stable than the non-
combined atoms chemically. We can also say that the alloy under
probing is chemically stable. So, it can be formed experimentally. This
computational conclusion agrees with those reported in the experimen-
tal work [11] on the Half-Heusler NiMnSb alloy, and it also agrees with
the recent theoretical study on the related Half-Heusler alloys CoMnSb,
NiMnSb, CoMnBi, and NiMnBi cited in the Ref. [29].
3.2. Electronic and magnetic properties
The electronic properties of a material may often be depicted with
enough accuracy using just the information provided by the band
structures, total and partial density of states (TDOS and PDOS). The
GGA and GGA+U approximations are used in this computational study
to display the spin-polarized band structures and densities of states of
NiMnSb in the energy range between −8 eV and +8 eV. We chose the
Fermi level energy E𝐹 as a reference in these plotted figures, and also
used the equilibrium lattice parameters estimated above in the section
on structural stability. The band structures, TDOS and PDOS for spin-up
states are plotted in Figs. 3(a,c), and for spin-down states are plotted
in Figs. 3(b,d).
According to Figs. 3(a,c), we observed in the case of spin up state
that the valence bands and conduction bands overlap at the Fermi
level E𝐹 in both approximations (GGA and GGA+U), which shows
that the alloy under investigation, NiMnSb, has a metallic behavior
in the spin up region. In the case of the spin down state, using the
GGA approximation (see Fig. 3(b)), we can see that the valence and
conduction bands do not overlap and show a very small indirect band
gap 𝛤 - 𝑋 whose value is 𝐸𝑔↓ = 0.22 eV. Whereas the Hubbard correction
of the d-states of transition metal atoms caused the bottom of the
valence band to move higher from its GGA location to the smaller
Y. Toual et al. Materials Today Communications 38 (2024) 108064

Fig. 2. (a) Difference between total energy and ground state energy vs. change of lattice parameter (b) difference between martensitic ground state energy and austenitic ground
state energy of NiMnSb using GGA and GGA+U.

Table 1
The lattice parameters a, the ground state total energy E0 , the bulk modulus B0 and its derivative B′0 and
the cohesive E𝑐 energy of NiMnSb using GGA and GGA+U.
NiMnSb ̊
a (A) E0 (Ry) B0 (GPa) B′0 E𝑐 (eV/atom) Chemical stability
GGA 5.91 – 319.671 108.3 5.13 – 4.150 Stable
GGA+U 6.05 – 319.440 86.4 4.94 – 3.104 Stable
Experimental [11] 5.90 – – – – –

Table 2 Table 3
Computed band gaps, total density of states at Fermi level for two spin ( 𝜌↑ and 𝜌↓ ), The computed partial and total magnetic moments of NiMnSb using GGA and GGA+U
and spin polarization at a0 of NiMnSb employing GGA and GGA+U methods. methods and Slater–Pauling rule.
NiMnSb 𝐸𝑔↓ (eV) 𝜌↑ 𝜌↓ P (%) Electronic behavior NiMnSb Magnetic moment 𝑀(𝜇𝐵 )
GGA 0.211 0.742 0.0142 100 Half-metal 𝑀𝑁𝑖 𝑀𝑀𝑛 𝑀𝑆𝑏 𝑀𝑡𝑜𝑡
GGA+U 0.00 0.529 0.399 14 Metal GGA + 0.264 + 3.644 – 0.048 + 4.00
Experimental [11] – – – 100 Half-metal GGA [9] + 0.240 + 3.670 – 0.060 + 4.00
GGA+U + 0.005 + 4.334 – 0.100 + 4.37
S-P rule – – – + 4.00
Hund rule – – – + 4.00
energy, penetrating the Fermi level in the Brillouin zone (BZ) in the Experimental [11] – – – + 4.00

K-direction (see Fig. 2(d)). We can also see that the band structures for
both spin regions have a high dispersion when compared to the GGA
approximation.
We found that the obtained TDOS and PDOS by both approxima-
tions in both spin regions are not the same, and the TDOS around
Fermi level E𝐹 in the spin-up region is significantly greater than the
other opposite spin. This proves that the alloy under investigation is
ferromagnetic. This magnetic property can be justified by the fact that
Ni and Mn are transition metals, which are characterized by their outer
layer is unsaturated (electronic configuration of Ni is [Ar] 3𝑑 8 4𝑠2 and
of Mn is [Ar] 3𝑑 5 4𝑠2 ). We can also note that the total densities of states
near the Fermi level E𝐹 in the spin-up region of NiMnSb using two
approximations are not zero (𝜌↑ ≠ 0), and the TDOS at the Fermi level is
dominated by the major contribution of d-states of Ni atom and p-states
of Sb and the minor contribution of d-states of Mn, which show that
the studied Half-Heusler has a metallic behavior in the spin-up region.
Fig. 3(a) shows two large peaks in the total density due to strong hy-
bridization between the d-states of transition metal atoms Ni and Mn. In
addition, the Hubbard correction decreases the hybridization, moving
the TDOS position peaks to lower energy values in the valence band,
as shown in Fig. 3(c). In the spin down region, the estimated TDOS
around the Fermi level is zero (𝜌↓ = 0) using the GGA approximation
(see Fig. 3(b)) and not zero in the GGA+U approximation as illustrated
in Fig. 3(d). All of this leads us to conclude that the examined alloy
displays Half-metallic behavior with GGA approximation and a change
to metallic behavior with the Hubbard correction.
In the field of spintronics, it is essential to determine the spin
polarization of materials. The latter refers to the degree to which spins
align in a particular direction. The creation of spin-polarized currents
involves conduction electrons in magnetic materials exhibiting spin
and, consequently, magnetic moment. In our study, we assessed the
spin polarization of the NiMnSb alloy using the two approximations
and the mathematical relationship is shown in Eq. (1). This involved
calculating the total densities near the Fermi level for both spin regions.
The calculated electronic properties of NiMnSb showed that the
studied alloy NiMnSb exhibits a Half-metallic ferromagnetic character
at the equilibrium lattice parameter when using GGA approximation.
However, when using GGA+U approximation, the system stops being
Half-metallic. The same calculations were done to estimate the spin
polarization P(%) at the equilibrium lattice parameter of NiMnSb and
to include in consideration the influence of the variation in the change
of lattice parameter 𝛥𝑎∕𝑎𝑒𝑥𝑝 from +10% to −10% of this crucial physical
property and the obtained results are listed in Table 2 and Fig. 4(a). The
spin polarization in the ground state of NiMnSb using the GGA method
(GGA+U) is found to be 100% (14%), which confirms the Half-metallic
(metallic) behavior. Fig. 4(a) shows the variation of spin polarization
as a function of the change of lattice parameter. It is found that the
spin polarization decreases to 5.52% if applying +10% of the tensile
bulk strain, and to 28.37% if applying −10% of the compressive bulk
strain, and also, we notice that the spin polarization is a perfect 100 if
𝛥𝑎∕𝑎𝑒𝑥𝑝 is between −2.2% and 0.2% . Fig. 4(b) displays the influence
of the band gap in the spin-down region on this variation using the
calculation step +2%. A notable finding in our study is that the band
gap withstands a compressive bulk strain of up to −2% of the change in
lattice parameter variation. Beyond this threshold, the studied structure
experiences the disruption of its band gap, attributed to a shift in
the Fermi level outside the band gap region. This particular result
represents a novel and previously unexplored aspect in the current body
of research.

4
Y. Toual et al. Materials Today Communications 38 (2024) 108064

Fig. 3. Band structures and densities of states of NiMnSb employing GGA and GGA+U methods.

Fig. 4. Dependence of the spin polarization and band gaps on the change of lattice parameter.

In spintronics, the magnetic properties of materials and their re-
sponse to pressure play a crucial role, given that spintronic devices
are frequently subjected to varying pressure conditions. For this reason,
we calculated the total and local magnetic moments of NiMnSb alloy
at the equilibrium lattice parameter using both GGA and GGA+U
approximations, and also we studied the effect of tensile/compressive
axial strain and tensile/compressive bulk stain on the total and local
magnetic moments. In Table 3, we give the previous experimental and
theoretical data together with the computed total magnetic moment of
NiMnSb (𝑀𝑡𝑜𝑡 ) and the local magnetic moments of Ni, Mn, and Sb atoms
(𝑀𝑁𝑖 , 𝑀𝑀𝑛 and 𝑀𝑆𝑏 ). We notice that the GGA approximation gives
a total magnetic moment that is consistent with those of experimental
and theoretical studies, whereas the GGA+U approximation has a slight
deviation of +0.37𝜇𝐵 compared to the experimental value. It is clear
that the computed value and sign of local magnetic moment of Ni,
Mn, and Sb atoms are different, so each atom contributes differently
to the magnetic properties. The GGA (GGA+U) approximation suggests
that the Mn atom has the largest positive value of the local magnetic
moment, contributing about +3.644𝜇𝐵 (+4.37𝜇𝐵 ) to the total magnetic
moment. The Ni atom has a smaller positive value of local magnetic
moment, contributing about +0.264𝜇𝐵 (+0.005𝜇𝐵 ) to the total mag-
netic moment and the Sb atom has a very small negative value of local
magnetic moment, contributing about −0.048𝜇𝐵 (−0.100𝜇𝐵 ). Sb atom
possesses a negative local magnetic moment, indicating that its created
magnetic polarization is opposite to that of Ni and Mn. Additionally,
this demonstrates the presence of ferromagnetic coupling in NiMnSb.
Other studies on similar Half Heusler alloys containing Mn atoms like
XMnTe(X =Co, Fe) [30], CoMnSb [31], and CoMnZ (Z = Te, Se) [28,32]

5
Y. Toual et al.
Fig. 5. Dependence of the magnetic moment on the change of lattice parameter.
Fig. 6. Magnetic moment as a function of c/a ratio.
confirm that the Mn atom has a significant contribution to the total
magnetic moment for each alloy, which further confirms the validity
of the results regarding the large contribution of the local magnetic
moment of the Mn atom in the studied alloy NiMnSb.
The magnetic properties of the NiMnSb alloy can be attributed to
its twenty-two electrons, as they play a significant role in determining
its magnetism. Four of them will initially fill the 4s orbitals of Ni and
Mn atoms due to their lower energy than the 4p orbitals. Ten electrons
filled in the 2d orbitals of Ni and Mn atoms in the spin-up region, while
the other eight are located in the 3d orbitals of Ni and Mn atoms in the
spin-down region. According to the Hund rule, the 3d orbital may hold
up to ten electrons, which shows that the 3d orbitals of Ni and Mn of
the spin-down region are not completely filled and that there is a four-
hole band in this region. So, the total magnetic moment must equal
4𝜇𝐵 per formula unit. This result is in perfect agreement with both the
theoretical computed in this study and the experimental value given in
Ref. [11].
The Slater Pauling rule, which relates the total magnetic moment
M𝑡𝑜𝑡 and the number of valence electrons per unit cell N𝑣 , has been fre-
quently used to estimate the total magnetic moment and to confirm the
magnetic state of Half-Heusler alloys. Eq. (3) expresses the relationship
between the N𝑣 and M𝑡𝑜𝑡 of probing alloy NiMnSb
𝑁𝑖𝑀𝑛𝑆𝑏
𝑀𝑡𝑜𝑡 = 𝑁𝑣𝑁𝑖𝑀𝑛𝑆𝑏 − 18 (9)
In the NiMnSb alloy, there are three atoms per unit cell, using the
electronic configuration for each atom, the number of valence electrons
is N𝑁𝑖𝑀𝑛𝑆𝑏
𝑣 = 22 electrons. The calculated total magnetic moment
follows the above-mentioned Slater–Pauling rule is 4𝜇𝐵 , which con-
firms the computational and experimental results of the total magnetic
moment.
The effects of bulk strains (tensile 𝛥𝑎∕𝑎𝑒𝑥𝑝 > 0% and compressive
𝛥𝑎∕𝑎𝑒𝑥𝑝 < 0%) on the magnetic properties of NiMnSb are investigated
by calculating the total and local magnetic moments as a function of the
6
Materials Today Communications 38 (2024) 108064
change of lattice parameters using both approximations and the results
are shown in Figs. 5(a,b). In contrast to the effects of compressive bulk
strain, the observations indicate that tensile bulk strain leads to a slight
increase in the local magnetic moment of the Mn atom, according to
both approximations. Conversely, the local magnetic moment of the Ni
atom undergoes a slight decrease under the influence of tensile bulk
strain. This is because the orbitals d of Mn and Ni atoms overlap lower
by increasing the change of lattice parameter 𝛥𝑎∕𝑎𝑒𝑥𝑝 . Furthermore, it
was observed that the local magnetic moment of Ni does not undergo
a change in sign. Moreover, the increase in the local magnetic moment
of Mn is counteracted by a decrease in the local magnetic moment of
Ni, and these changes are approximately of the same magnitude. This
observation elucidates the phenomenon wherein the total magnetic
moment of NiMnSb remains nearly constant despite the individual
variations in the magnetic moments of Ni and Mn.
Fig. 6(a,b) shows the effects of the tetragonal distortion on the local
and total magnetic moments using both approximations. Contrary to
compressive axial strain (𝑐∕𝑎 < 100%), it is interesting to observe that
hybridization between the Mn-d orbitals and Ni-d orbitals decreases
under tensile axial strain (𝑐∕𝑎 > 100%) using both the GGA and GGA+U
methods. For all values of c/a greater than 100%, the impact of strain
is consistently manifested in an augmentation of the local magnetic
moment of the Mn atom and a reduction in the local magnetic moment
of the Ni atom. This results in a change in their sign when employing
the GGA+U method, while the GGA method maintains a positive sign.
In light of this, the application of tensile strain using the GGA+U
method initiates a magnetic phase transition from ferromagnetic to an-
tiferromagnetic. The maximum variations of the total magnetic moment
in the martensitic phase during the tensile (compressive) axial strain are
found to be 0.087𝜇𝐵 (0.052𝜇𝐵 ) and 0.14𝜇𝐵 (0.15𝜇𝐵 ) using GGA and
GGA+U, respectively, in comparison to the total magnetic moment of
NiMnSb in the austenitic phase.
Y. Toual et al.
Fig. 7. Thermal behavior of change of lattice parameter 𝛥𝑎∕𝑎𝑒𝑥𝑝 and phonon dispersion curves of NiMnSb.
Fig. 8. Thermal behavior of elastic constants C𝑖𝑗 of NiMnSb.
3.3. Thermal properties
Materials are commonly subjected to diverse temperatures and pres-
sures in various applications. Moreover, the thermal behavior of a
material’s mechanical properties can impose limitations on its potential
technological applications. For this reason, the thermo-elastic constants
C𝑖𝑗 are calculated as a function of temperature to determine the thermo-
mechanical and thermal properties of NiMnSb alloy, such as Bulk
modulus B, Young modulus E, Shear modulus G, lattice thermal conduc-
tivity k𝐿 and Grüneisen parameter 𝛾 using the Voigt–Reuss–Hill average
formalism [33–36]. The Debye model, based on the kinetic theory [37],
and Slack’s model [38,39] which uses the Debye temperature 𝜃𝐷 and
the Grüneisen parameter 𝛾, are two models to estimate approximately
the thermal lattice parameter k𝐿 . In this paper, we focused on the
second method, which relies on mechanical properties.
As shown in Fig. 7(a), the change of lattice parameter as a func-
tion of temperature for NiMnSb is almost constant below 100 K and
increases linearly with temperature above 100 K. However, for tem-
peratures higher than 100 K, the change of lattice parameter increases
because of a rise in NiMnSb free energy, which causes atoms to vi-
brate more at higher temperatures and the structure to expand. The
7
Materials Today Communications 38 (2024) 108064
phonon dispersion curves can be used to predict the dynamical sta-
bility and thermal properties of materials [40]. In order to complete
the stability criteria, we have estimated the dynamical stability of
alloy, the lattice thermal conductivity, and the phonon dispersion
bands using the thermo-pw code. Fig. 7(b) shows the phonon dis-
persion curves of NiMnSb in the first Brillouin zone (BZ) along the
high symmetry points 𝑋–𝐾–𝛤 –𝐿–𝑊 –𝑋. This figure illustrates that the
examined alloy exhibits no imaginary frequencies, and the phonon
spectrum initiates above zero frequencies, signifying dynamic stability
for the studied alloy NiMnSb. Moreover, the separation of optical and
acoustical branches is evident, suggesting their potential utilization as
thermoelectric materials with favorable dynamic properties.
The principal elastic properties are mechanical stability, hardness,
fracture toughness, ductility, brittleness, melting temperature, thermoe-
lastic stress, and stiffness [41–43]. These properties are essential for the
description and decision-making of suitable materials for technological
devices especially in spintronics. The computed parameters shown in
Table 4 suggest that the alloy under study is mechanically stable at all
temperatures, in accordance with the Born mechanical stability criteria
for cubic systems (𝐶11 > 0, 𝐶11 − 𝐶12 > 0, 𝐶12 < 𝐵 < 𝐶11 and
Y. Toual et al.
Fig. 9. Thermal behavior of Grüneisen parameter and lattice thermal conductivity of NiMnSb.
Fig. 10. A schematic illustration of the ferromagnetic–paramagnetic transition.
𝐶44 > 0) [28]. This mechanical stability is considered positive for the
use of this alloy at high temperatures.
The flexibility coefficient, or bulk modulus to Shear modulus ratio
B/G, is a measure of a material’s fragility. This property is generally
used to classify materials into ductile and fragile materials. Materials
with a flexibility coefficient of 1.75 or below are categorized as brittle
materials [44]. The calculated values of the flexibility coefficient are
between 2.047 and 1.970 for all temperatures selected. Therefore,
NiMnSb is not brittle, which makes it a ductile alloy despite the tem-
perature increase up to 1200 K. This property may also be determined
by the Poisson ratio 𝜈, which also provides insight into the nature of
chemical bonds [45,46]. By using Poisson’s ratio to verify the above-
mentioned nature of flexibility, the estimated Poisson’s ratio values for
all selected temperatures range from 0.290 to 0.308, which are larger
than the Poison’s ratio critical value. Additionally, they are close to
0.33, indicating that the NiMnSb is ductile and exhibits a stronger
metallic bonding feature. The ductility of a material determines its
engineering values, good materials have a high Poison ratio. In com-
parison to similar Half Heusler alloys like CoMnSb [31], the estimated
Poison ratio of NiMnSb is high. This suggests that the alloy under
investigation is well-suited for technological applications concerning
its ductility property, especially since this property is not affected
by increasing temperature. An important physical property that can
confirm the suitability of this alloy for technological uses is the melting
temperature 𝑇𝑚 , which can be calculated based on the mechanical
properties of NiMnSb using the equation 𝑇𝑚 = (553 + 5.911 × 𝐶11 ) [47].
The theoretical value obtained for melting temperature is very large,
about 1534 K, which increases the value of the alloy under examination
and its suitability for technological applications.
Figs. 8(a-c) shows the effect of temperature on the constants of
elasticity C𝑖𝑗 of the studied alloy NiMnSb, which are the constant of lon-
gitudinal compression C11 , the constant of transverse expansion C12 and
8
Materials Today Communications 38 (2024) 108064
the constant of Shear modulus C44 . We observe that the longitudinal
compression decreases with temperature and has the opposite variation
of the change of lattice parameter 𝛥𝑎∕𝑎𝑒𝑥𝑝 , which indicates that the
resistivity to compression decreases in the three directions [100], [010],
and [001], and we also notice that the transverse expansion and the
Shear modulus decrease with temperature. The Fig. 8(d) presents a bar
chart where we compare the alloy’s elastic features under probing to
those of two other alloys that are similar to CoMnSb and CoMnTe,
which have been examined in works [28,31]. From this diagram, it is
clear that the studied alloy has greater resistance to longitudinal com-
pression, transverse expansion, and a high Shear modulus compared to
CoMnTe.
The thermal behavior of the Grüneisen parameter 𝛾 and the thermal
lattice parameter are plotted in Figs. 9(a,b). In order to evaluate the
lattice thermal conductivity k𝐿 , Slack’s model, which is based on
mechanical properties, is frequently applied [31,39,48]. The obtained
results show that at low temperatures below 200 K, the lattice ther-
mal conductivity of NiMnSb varies very rapidly with temperature and
decreases as the temperature rises. The investigated alloy has a low
thermal conductivity at high temperatures (k𝐿 = 0.15 W cm−1 K−1 ), as
shown by the virtually linear decrease in k𝐿 observed as temperatures
rise above 200 K, Since no experimental or theoretical findings for
NiMnSb have been provided, it is not possible to compare the lattice
thermal conductivity value of this alloy . Additionally, the lattice
thermal conductivity is also temperature-independent at temperatures
of 600 K and above, indicating that the anharmonic impact on the
lattice thermal conductivity is ignored.
3.4. Monte Carlo study of NiMnSb
The quest for magnetic materials with an exceptionally high Curie
temperature (T𝐶 ) compared to their intended usage temperature poses
a significant challenge for researchers. This is particularly crucial in
the context of room temperature technological applications, such as
spintronics devices, where many existing magnetic materials exhibit
transition temperatures that are considerably higher than the opera-
tional temperature range. As seen in Fig. 10, the magnetic material may
lose its magnetic properties if the temperature of the medium surpasses
the Curie temperature of the material. Two models, one shown in
Ref. [49] based on the total magnetic moment M𝑡𝑜𝑡 , given by the linear
formula T𝐶 = 23 + 181×M𝑡𝑜𝑡 , and the other base on Monte Carlo
simulations, were used to calculate the Curie temperature of NiMnSb.
The continuous phase transition is the ferromagnetic–paramagnetic
phase, where magnetization is a key factor in this transition. This
quantity gradually converges to zero as the temperature gets closer to
the Curie temperature T𝐶 . In Fig. 11(a), the temperature dependence
of total and partial magnetization are shown for temperature ranges
Y. Toual et al. Materials Today Communications 38 (2024) 108064

Fig. 11. The magnetization and total susceptibility of NiMnSb as a function of temperature.

Table 4
Computed micro and macro elastic constants (𝐶𝑖𝑗 , B, G and E), Poison’s ratio 𝜈, Pugh’s ratio B/G of NiMnSb at different
temperatures using GGA method.
NiMnSb T (K) 𝐶11 (GPa) 𝐶12 (GPa) 𝐶44 (GPa) B (GPa) G (GPa) E (GPa) B/G 𝜈
0 166.049 75.628 56.455 105.768 51.652 133.262 2.047 0.290
Experimental [10] 0 138.00 45.00 48.00 – – – – –
[9] 0 167.07 82.06 53.27 110.40 – 127.30 – 0.308
300 158.6651 71.043 55.861 100.250 50.682 130.753 1.978 0.289
600 145.304 62.940 53.985 90.395 48.439 125.146 1.866 0.291
900 132.256 55.438 48.588 81.044 44.223 114.089 1.832 0.289
1200 125.336 51.929 40.209 76.398 38.768 100.309 1.970 0.293

Table 5
The exchange interactions 𝐽𝑁𝑖−𝑀𝑛 , 𝐽𝑀𝑛−𝑀𝑛 and Curie temperature 𝑇𝐶 of NiMnSb for
H𝑒𝑥𝑡 = 0.
NiMnSb 𝐽𝑁𝑖−𝑀𝑛 (meV) 𝐽𝑀𝑛−𝑀𝑛 (meV)
Linear formula – –
Monte Carlo −28.7 437
Experimental [6]
Theoretical [13] – –
between 0 and 1200 K. Before T𝐶 , the NiMnSb has ferromagnetic
ordering. In this region of temperature (T < T𝐶 ), the total magnetic
moment of NiMnSb slightly decreases as the temperature rises. It is
also clear that the total magnetic moment near T𝐶 undergoes a drop
variation. Above T𝐶 (T > T𝐶 ), the total magnetic moment converges to
zero as the temperature increases, indicating that the NiMnSb starts to
lose its magnetic property at 720 K and becomes in the paramagnetic
phase. Fig. 11(b) shows the thermal behavior of the total susceptibility
of NiMnSb. It is clear that the 𝜒𝑇 increases with increasing temperature
until Curie temperature T𝐶 , where it takes its maximum value, and
then begins to decrease with increasing temperature. We also noticed
that the computed Curie temperature from the linear formula T𝐶 =
747 K is in good agreement with that calculated using the Monte Carlo
simulations T𝐶 = 720 K, and it is also in agreement with the theoretical
and experimental values reported in Refs. [6,13] (see Table 5).
4. Conclusion
In this computational study, we examined the electronic, magnetic,
thermal properties, structural characteristics, and mechanical stability
of the NiMnSb Half-Heusler alloy in the 𝐶1𝑏 face-centered cubic space
group F43̄ m (N◦ .216). A noteworthy finding of this study is that
during the assessment of mechanical and structural stability, NiMnSb
was observed to be chemically and energetically stable in the cubic
phase as opposed to the tetragonal phase. Subsequently, the crystal
structure corresponding to the stable phase was revealed to possess
a half-metallic electronic structure with ferromagnetic properties, as
determined by the GGA method. Electronic band structure calculations
using this method illustrated the presence of an indirect band gap,
particularly evident in the spin-down region, with a value of 0.211 eV.
The Hubbard correction (GGA+U method) shows that NiMnSb has a
T𝐶 (K)
metallic behavior. Furthermore, the total magnetization of NiMnSb,
747 as calculated using the GGA method (and GGA+U method), is re-
720
ported as 4𝜇𝐵 (4.37𝜇𝐵 ). These values align well with the calculated
730
results obtained from the Slater–Pauling and Hund rules. Moreover,
730 the calculated total magnetization is consistent with both theoretical
predictions and experimental measurements. The elastic constants were
computed using the stress–strain technique and it was shown that the
alloy under study is both ductile and mechanically stable. Moreover,
the observed phonon dispersion curves for NiMnSb do not exhibit a
negative mode, indicating the lattice-dynamic stability of this alloy.
Furthermore, the low lattice thermal conductivity of NiMnSb is shown
using the Slack model. The study extends to investigating the ther-
mal behavior of magnetization and susceptibility using Monte Carlo
simulations based on the Ising model. The derived Curie temperature
aligns closely with the value calculated using the linear formula and is
consistent with other theoretical and experimental findings. The alloy
under examination exhibits noteworthy characteristics, including half-
metallicity with 100% spin polarization, a high flexibility coefficient,
mechanical and dynamical stability, low lattice thermal conductivity,
and a Curie temperature (T𝐶 > 300 K). These attributes position the
investigated alloy as a promising candidate for applications in the field
of spintronics.
CRediT authorship contribution statement
Y. Toual: Writing – original draft. S. Mouchou: Writing – review
& editing. Upasana Rani: Writing – review & editing. A. Azouaoui:
Writing – review & editing. A. Hourmatallah: Writing – review &
editing. R. Masrour: Writing – review & editing. A. Rezzouk: Writing
– review & editing. K. Bouslykhane: Writing – review & editing. N.
Benzakour: Writing – review & editing.
Declaration of competing interest
The authors declare that they have no known competing finan-
cial interests or personal relationships that could have appeared to
influence the work reported in this paper.

9
Y. Toual et al.
Data availability
No data was used for the research described in the article.
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