Investigation of structural and mechanical

properties of ferromagnetic Co2MnAs

compound
Cite as: AIP Conference Proceedings 2115, 030349 (2019); https://doi.org/10.1063/1.5113188
Published Online: 12 July 2019

Shakeel Ahmad Sofi, S. Yousuf, T. M. Bhat, M. Nabi, S. Singh, Z. Saleem, S. A. Mir, Saveer A. Khandy, Ab Q.
Seh, and Dinesh C. Gupta

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AIP Conference Proceedings 2115, 030349 (2019); https://doi.org/10.1063/1.5113188 2115, 030349

© 2019 Author(s).
 Investigation of structural and mechanical properties of
ferromagnetic Co2MnAs compound
Shakeel Ahmad Sofia, S Yousuf, T.M. Bhat, M. Nabi, S. Singh, Z. Saleem, S.A.
Mir, Saveer A. Khandy, Ab Q. Seh, and Dinesh C. Guptab

Condensed Matter Theory Group, School of Studies in Physics,

Jiwaji University, Gwalior-India
Corresponding author: sofishakeel377@gmail.coma, sosfizix@gmail.com b

Abstract. We have analyzed the structural stability of half-metallic ferromagnetic Co2MnAs alloys by full-potential
linearized augmented plane-wave method. The total magnetic moment of Co2MnAs is found to be 6.00μB, and follows
Slater-Pauling rule of Zt -24. The structural study reveals ferromagnetic phase as stable phase with optimized lattice
parameter 5.79 Ǻ. The elastic parameters like bulk, Young’s and shear moduli, Pugh’s ratio etc. have been put together to
demonstrate their mechanical behavior.

INTRODUCTION

The advancement in the fields of science and technology has revolutionized the field of spintronics [1], which uses
the spin degree of freedom as the carrier mechanism and its development could open the way to new low-power
electronics, hybrid electric-magnetic systems and completely new functionalities [2]. Spintronics is a new discipline
which has become one of the key research area and connects with magnetic-recording and spin-polarized transport
applications [3]. It was initiated by the discovery of the giant magneto-resistance (GMR) [4] in a multilayer by Peter
Grunberg and Alfred Fret in 1988. The use of materials with 100% spin polarization can negotiately increase the
GMR. The metal based spintronic devices such as spin valves have applications in high capacity hard disc drive, read
heads and have potential in non-volatile solid state memories, which can be imputed to their high Curie temperature,
high-spin polarization and low-saturation magnetization. Half metallic ferromagnetic (HMF) [5] may be used as spin
injectors for non-volatile magnetic random access memories (MRAM). Heusler alloys have attracted an incredible
attention towards such fields as they have potential to be used in such applications. The various drawbacks for their
applications pose threats as their spin-polarization depends upon their transition temperatures. Presently, the demand
of half-metals is such that they have high Curie temperatures and the research community is focused on finding such
materials. Recently, Co2MnSi was found to possess the robust spin polarization only up to room temperature with a
percentage of half-metallicity of nearly 93% [6]. Here, we have made an attempt to investigate the material for the
spintronic application that possess high value of transition temperature of nearly 750 K [7]. In order to check the
correctness of the calculations, we have taken the data from the experimentally prepared Co2-based full-Heusler
compounds, by which we have investigated their electronic, magnetic and structural properties.

Computational Tools and Methods

The spin polarized calculations have been performed using ab-initio full-potential linearized augmented plane-
wave (FP-LAPW) method [8]. For exchange–correlation energies, different methods Perdew–Burke–Ernzerhof
generalized gradient approximation (GGA-PBE) [9] generalized gradient approximation with Hubbard model U
(GGA+U) [10] have been used as they seem to be crucial in handling correlated electron systems, especially the
transition metals (TM), which possess the d- and f-states. The Hubbard model contains the effective parameter Ueff
(U-J) where U is the on-site Coulomb interaction [11], and J, the exchange parameter and the value of Ueff is optimized

DAE Solid State Physics Symposium 2018

AIP Conf. Proc. 2115, 030349-1–030349-4; https://doi.org/10.1063/1.5113188
Published by AIP Publishing. 978-0-7354-1851-6/$30.00

030349-1
to be 0.45 Ry. The total energy dependence of the cell volume is fitted to the Murnaghan’s equation of state to
determine the ground state parameters where total energy is described as
ₒ ₒ
= ₒ + 1− + ᴮ΄ − 1
−1
Where, Eo is the minimum energy at T=0K, B is the bulk modulus, B′ is the first derivative of bulk modulus and
Vo is the equilibrium volume. Energy convergence is controlled by the cut-off parameter RMT KMax =7. The energy
threshold between valence and core states was set to -6.0 Ry. For Brillouin zone (BZ) integration a dense mesh of 11
× 11 × 11 containing 1,500 k-points were used [12]. The charge and energy convergence criterion during self-
consistency cycles were selected as 0.0001e and 0.00001 Ry.

RESULTS AND DISCUSSION

The detailed information regarding the various ground state properties are discussed under various headings as

Electronic Structure

Heusler alloys usually exist in two structural phases, L21 and Clb having Fm‒3m and F‒43m space group,
respectively [13]. The full Heusler compounds are ternary intermetallic with a 2:1:1 stoichiometry and the chemical
formula X2YZ, where X, Y are transition metals while Z is a p-block element. In case of Clb-type, an inverse Heusler
type exists. In Co2MnAs-type full Heusler alloys where the Wyckoff positions 4a (0, 0, 0), 4b (0.5, 0.5, 0.5), and 8c
(0.25, 0.25, 0.25) are occupied by Z, Y and X, respectively. To achieve the optimization of structure and geometry of
the crystal, Birch Murnangan’s equation of state is used. The structural optimization is done in two-phases, i.e. non-
magnetic, ferromagnetic, among which the ferromagnetic is the stable phase as evident from Fig. 1, with values listed
in Table1.
-12413.340 -12413.380

FM
-12413.349 NM -12413.384

-12413.358
-12413.388
Energy (Ry)

-12413.367
-12413.392

-12413.376
-12413.396
-12413.385

-12413.400
-12413.394

-12413.404
-12413.403

280 290 300 310 320 330 340 350 360 370
3
Volume (a.u. )

FIGURE 1. The variation of total energy of Co2MnAs compound as a function of unit cell volume.

Electronic and magnetic properties

The electronic structure study of a material is highly desired for the application based perspective. The efficiency
of a material for spintronic device application is characteristically represented by the energy gaps, the value of which
paves the way to manipulate the desired physical properties in a significant manner. The basis of band profile, total
density of states (DOS) and partial density of states (PDOS) are used to describe the electronic structure by both GGA,
and GGA+U methods. The DOS plots have been shown in an energy range of -8 eV to + 8 eV for both spin channels
as shown in Fig. 2. It can be seen that the material shows a metallic character for majority spin carriers and a
semiconducting nature for minority spin carriers in GGA+U calculation while in case of GGA it shows the metallic
behavior in both the spin channels. The energy gap with a value of 0.63 eV is seen for the semiconducting behavior

030349-2
in the spin-down channel. The band structure clearly signifies that it is direct band gap semiconductor in the spin-
down state along high symmetry points of Brillouin zone as shown in Fig. 3.
8 1.0
tot DOS Mn D-eg
0.8 Mn D-t2g
6 Co
Mn 0.6
4 As
0.4

DOS (states/eV)
DOS (states/eV)

2
0.2

0 0.0

-0.2
-2
-0.4
-4
-0.6
-6
-0.8

-8 -1.0
-8 -6 -4 -2 0 2 4 6 -6 -4 -2 0 2 4 6
Energy (eV) Energy (eV)

FIGURE 2: Spin polarized DOS and PDOS of Co2MnAs.

From the PDOS of the atoms, we can analyze that most of the states along the Fermi level are from Co and Mn d-
orbitals. Talking about the molecular orbital theory, we can say that, these d-orbital constitute: deg and dt2g as double
and triple degeneracy, respectively. Hybridization between these two orbitals in the various planes viz, Co-Co plane,
Mn-As plane, leads to the formation of a number of hybrid and non-hybrid orbitals. The energy difference between
hybrid and non-hybrid states is the origin of the energy gap in the down-spin channel.
GGA GGA+U

FIGURE 3: Spin-polarized band structure of Co2MnAs in both spin-up and spin-down states. The Fermi level is fixed at zero level.

The alloy Co2MnAs shows a magnetic moment 6.0μB, an integral value following the Pauling-Slater rule of
magnetic moment of Mtot = (Ztot -24) μB, where Ztot is the no. of valence electrons, which is in good settlement with
the previously reported magnetic moment [14]. Magnetic behavior of such alloys suggests that they are having
ferromagnetic interaction between the magnetic constituents and present with a net resultant magnetic moment.
TABLE 1: The calculated value of lattice parameter (a0 in Ǻ), volume (V0 in au3), bulk modulus (Bo in GPa) and its pressure
derivatives (B0′) and minimum energy (E0 in Ry).
Compound ao V0 B0 B′0 E0 Band Gap
Co2MnAs 5.79 328.21 189.96 3.96 -12413.40 0.63 eV

Mechanical properties

Mechanical properties deal with the behavior of solids subject to stresses and strains. These properties provide
decent information about material for its technological and industrial applications. The estimation of elastic constants

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is a vital technique in pivotal determination of mechanical stability, nature of bounding forces, the brittle and ductile
nature. In cubic lattices, there are three constants viz, C11, C12, and C44. The mechanical stability condition C11 > 0,
C44 > 0, (C11- C12) > 0, and C12 < B < C11 [15] is defined by Born and others. The various values are listed in Table 2
TABLE 2: The calculated elastic constants Cij (in GPa) and Bulk modulus B (in GPa), Voigt shear modulus GV (in GPa), Reuss
shear modulus GR (in GPa), Voigt –Reuss shear modulus G (in GPa), Young’s modulus Y (in GPa) Poisson’s ratio ʋ and B/G for
Co2MnAs.
Parameter C11 C12 C44 B GV GR G Y ʋ B/G
Co2MnAs 220.55 170.86 63.08 187.42 47.78 39.04 43.41 120.89 0.39 4.31

CONCLUSION
In summary and conclusion, we have successfully comment on the various properties of Co2MnAs, using the
GGA and GGA+U calculation methods. The alloy is found to be stable in ferromagnetic state with a magnetic moment
equal to 6μB. Mechanical properties were calculated to show its robustness against the various stresses and strains.
Thus from the mechanical data it is clear that the material has a large value of Young’s modulus and Bulks modulus
and hence it can be used in the fabrication of hard materials for cutting purposes.

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