J Mater Sci (2017) 52:68006811

Electronic structure, magnetic and optical properties

of quaternary Fe22xCoxMnAl Heusler alloys
Vivek Kumar Jain1, N. Lakshmi1,*, Rakesh Jain1, Vishal Jain2, Aarti R. Chandra1, and K. Venugopalan1

1
Department of Physics, Mohanlal Sukhadia University, Udaipur, Rajasthan 313001, India
2
Department of Physics, Gitanjali Institute of Technical Studies, Udaipur 313022, India

Received: 14 October 2016 ABSTRACT

Accepted: 14 February 2017
Published online:
27 February 2017
Springer Science+Business
Media New York 2017
Full-potential linearized augmented plane-wave method is used to calculate
electronic structure of L21-ordered Fe2MnAl Heusler alloy within WIEN2k code.
Exchange correlation is treated using generalized gradient approximation which
gives the nearest values to experimental results of lattice constant. On doping
Co at Fe site in Fe2MnAl in the series Fe2-xCoxMnAl, nearly 100% spin polar-
ization is realized for x = 0.5, 1 and 1.5 and half-metallic behavior is observed
with band gap of *0.5 eV in minority spin bands. Total magnetic moment
increases linearly with increase in value of x and follows the SlaterPauling
curve. Trends of optical conductivity, real and imaginary parts of the dielectric
function, reflectivity, energy loss, refractive index, absorption and extinction
coefficient with increasing concentration of Co and with incident photon energy
point to possible use in solar cell devices and as shielding materials for elec-
tromagnetic radiation extending from visible to far UV range.

Introduction feature of half-metallic (HM) ferromagnetic materials

Currently there is an intense focus on investigations
of half metallicity observed in various types of
materials such as oxides, sulfides and Heusler alloys
because of their possible applications in cutting edge
technology based on spintronics [14]. Among the
various possible materials, Heusler alloys are
important due to the ease with which the electron
density can be tuned to achieve a physical property of
interest through an appropriate choice of substitu-
tional doping while retaining the essential structure.
Moreover, these alloys have moderately high mag-
netization and high Curie temperatures. The main
is that there is an energy gap in one of the sub-bands
with different directions of the electron spins with
respect to the magnetization vector in the electronic
spectrum at the Fermi energy level (EF). A crucial role
is played by density functional theory (DFT) in the
determination of appropriate elements and concen-
trations to achieve half metallicity in full- or half-
Heusler alloys, thus allowing the modeling of prop-
erties of several materials prior to their actual
experimental synthesis/characterizations [59].
Experimental investigations of structural and
magnetic properties of several Co- and Fe-based
Heusler alloys such as Fe2MnAl and Co2MnAl have

Address correspondence to E-mail: nlakshmi@mlsu.ac.in

DOI 10.1007/s10853-017-0918-8
J Mater Sci (2017) 52:68006811
been carried out previously by our group. It was
observed that Fe2MnAl and Co2MnAl stabilize in L21-
or B2-ordered structures and possess high magnetic
moment and high Curie temperature. Nano-sized
high-energy ball-milled Fe2MnAl showed exchange
bias behavior [1012]. Paduani et al. have shown that
the ordered L21 (X2YZ) structure for Fe2MnAl also
stabilizes with small deviations of composition from
the stoichiometric 2:1:1. The saturation magnetization
in this alloy is strongly composition dependent and
decreases with the increase in Mn concentration, in
spite of the fact that the Mn atoms carry the largest
moment in the ordered phase [13, 14]. In the qua-
ternary Heusler alloys, one of the four sites is mainly
occupied by two different kinds of neighboring ele-
ments. Because of the ease of chemical variability in
Heusler alloys, it is possible to prepare mixed (qua-
ternary) Heusler alloys and depending on the heat
treatment one can obtain differently ordered com-
pounds [15, 16]. For device applications such as
shape memory alloy, spin torque oscillator, magnetic
RAM, memory storage disk and magnetic head, Co-
based Heusler alloys are important due to high
magnetic moment, Curie temperature and spin
polarization [1719]. Studies of Co2MnAl Heusler
alloy and its thin-film surface made on different
substrates such as GaAs, MgO, MnO2, Au and Ag
along with possible applications have been made by
various authors [2027]. Half metallicity and Curie
temperature of Fe2YZ Heusler alloys mainly depend
upon the Y site element. For example, Mn com-
pounds have larger magnetic moments than Ni, Ti,
etc. In this way, choice of a suitable element at the Y
and Z sites results in achievement of desired struc-
tural, magnetic and optical properties in Fe2MnAl
Heusler alloy [2833].
In this work, we report result of studies of the
electronic structure, magnetic and optical properties
in Co-substituted Fe2-xCoxMnAl at different con-
centrations. Co has been chosen as doping element at
the Fe site starting with the parent Fe2MnAl to get a
series with the general formula Fe2-xCoxMnAl,
0 B x B 2.
Computational details
In the present studies, WIEN2k code has been used in
the calculation of the electronic structure within the
full-potential linearized augmented plane-wave (FP-
6801
LAPW) method. Exchange correlations have been
treated by using generalized gradient approximation
(GGA). Full relativistic calculations were used for the
core states (3d for Mn, Fe, Co), whereas semi-rela-
tivistic calculations were done for semicore valence
states (3s, 3p for Mn, Fe, Co). Muffin tin (MT) sphere
radius for Fe, Mn and Co was 2.19 0.05 a.u., and
2.03 0.05 a.u. for Al. The plane-wave cutoff
parameter RMT 9 Kmax was 7 where RMT is the
smallest of the MT sphere radius and Kmax is the
largest reciprocal lattice vector used in the plane-
wave expansion and cutoff distance for superposition
is 15.83 a.u. in the interstitial region. Non-spherical
contribution to the potential and charge density
within spheres were considered up to lmax = 10. The
magnitude of the largest vector in charge density
Fourier expansion Gmax = 12 a.u.-1, the energy
threshold between the core and the valence states
was set to -6.0 Ry and 3000 k-mesh points were taken
for sampling in the irreducible part of the Brillouin
Zone (BZ). The lattice parameters were determined
by energy and volume curve optimization process for
all calculations and a tolerance of 0.0001e for electron
charge and 0.0001 Ry for energy for self-consistent
force have been taken as convergence criteria of the
system.
Results and discussion
Structural properties
The unit cell of most full-Heusler alloys consists of a
face-centered cubic cell with four atomic positions A
(1/4, 1/4, 1/4), B (1/2, 1/2, 1/2), C (3/4, 3/4, 3/4)
and D (0, 0, 0). In general, Heusler alloys are of two
types: normal (AlCu2Mn-type) and inverse (CuHg2
Ti-type). In normal Heusler alloys, A or C positions
are occupied by X atom while it is at A or B positions
in inverse Heusler alloys. In the completely ordered
state, Fe2MnAl has a normal Heusler alloy structure
with Fm-3m space group as illustrated in Fig. 1a, b.
Fe atoms occupy the two equivalent crystallographic
sites (designated as A and C), and the B and D sites
are occupied by Mn and Al atoms, respectively. The
Mn atoms at B site are surrounded by eight Fe as first
nearest neighbors which forms a face-centered cubic
(fcc) arrangement. Consequently, each of the Fe
atoms has four Mn and four Al as first nearest
neighbors. There are four Al and four Mn atoms
6802 J Mater Sci (2017) 52:68006811

Figure 1 Crystal structure of Fe2MnAl a conventional cell, b primitive cell.

relative to one another. The Fe atoms occupy the 8c showing that stable structures are formed on substi-
(, , ) sublattices, Al and Mn atoms occupy the 4a tution of Fe with Co. However, as is evident from
(0, 0, 0) and 4b (, , ) sublattices, respectively. Fig. 2, the value of formation energy is found to be
Yin et al. [34] have recently calculated the enthalpy minimum in case of Co doped at A and C sites. Thus,
of formation at 0 K for Fe- , Co- and Ni-based full- on doping Co into Fe2MnAl, it would preferentially
Heusler alloys and have reported that Fe2MnAl and substitute into the A/C, i.e., the Fe sites. We have
Co2MnAl show stable Heusler phases. In the present thus confined the investigations of the series consid-
study, stability of different structures formed by the ering the substitution of Fe by Co at the A/C sites.
systematic substitution of Fe by Co in Fe2MnAl to A systematic variation in the structural, magnetic
obtain the series Fe2-xCoxMnAl (x = 0.5, 1.0, 1.5 and and optical properties of the intermediate alloys is
2.0) has been examined. To do this, we have made a expected on going from Fe2MnAl to Co2MnAl
2 9 2 9 2 supercell grid with 32 atoms in unit cell of Heusler alloys, in which the ground state deviates
Fe2MnAl. In this supercell, we have then replaced Fe
atoms in a step size of 4 atoms by Co to obtain the
series Fe2-xCoxMnAl for various values of x. Further,
for each value of x, we have also made calculations of
formation energy (Eformation) by placing Co at each of
the four available sites, (A, B, C and D) through the
following equation
Eformation EFe2x Cox MnAl  2  xEFe  xECo  EMn
 EAl
1
In the above equation, EFe2x Cox MnAl represents the
total energy per atom of the Fe2-xCoxMnAl unit cell;
EFe, ECo, EMn and EAl are the total energy per atom of
the pure Fe, Co, Mn and Al unit cells in their bulk
stable states, respectively. The formation energy is Figure 2 Formation energy of Fe2-xCoxMnAl with variation of
negative for Co substitution into all the four sites x, where Co is replaced at A, B, C and D sites.
J Mater Sci (2017) 52:68006811 6803

from the homogeneous ferromagnetic to half-metallic highly ordered L21 structure, the higher value of aexp
ferromagnetic state. To optimize the lattice constant can mainly be attributed to disordering induced by
for Fe2-xCoxMnAl, the experimentally obtained value the intermixing of X and Y atoms resulting in B2
of the lattice constant for Fe2MnAl was used as a ordering as is normally reported in X2YZ Heusler
starting point and then minimized for total energy for alloys [10]. Moreover, the calculated values are for a
each value of x. The total energy as a function of the temperature of 0 K, whereas experimental values,
volume per formula unit is given by Muranghan reported for room temperature, can be larger as has
equation of state (EOS): been observed by other researchers [35]. Although a
EV Eo small expansion can be expected at higher tempera-
"  1Bp # tures due to thermal vibrations, the contribution is
1 V 1 V 1
BVo    expected to be less than 1%. For example, in Co2YGa,
Bp Bp  1 Vo Bp Vo Bp  1
Umetsu et al. [36] have reported an increase of 0.2
2 and 0.4%, respectively, for Y = V, Ti in the values of
where B is the bulk modulus, Bp is the pressure lattice parameters obtained by measurements at 35
derivative of the bulk modulus and V is the equilib- and 300 K. The lattice constants (a0), converged
rium volume. energy (E0) and bulk modulus (B) obtained for
For Fe2MnAl, after geometry optimization, the Fe2-xCoxMnAl at zero pressure are listed in Table 1
calculated lattice constant (ao) is 5.62 A, which mat- for all four sites.
ches well with the theoretical optimized lattice Optimized structure for FeCoMnAl shows a
parameter reported by Belkhouane et al. [30] but is change in the symmetry with a lattice constant value
smaller than experimental lattice parameter (aexp) of of 5.68 A and is of the quaternary LiMgPdSn-type
5.82 A for Fe2MnAl with B2-type structure obtained Heusler structure (space group F43 m). Alijani et al.
by our group using high-energy ball milling after [37, 38] have also studied the same alloy and have
annealing. This is contradictory to the general trends observed that the most stable structure corresponds
where lattice parameter obtained through GGA is to one in which Fe and Co are distributed over the A
usually larger. As compared to ao obtained for the and C sites.

Table 1 Optimized lattice parameter (a0), minimum converged energy (E0), bulk modulus (B) of Fe2-xCoxMnAl

X Co substitution sites Calculated lattice constant ao (A) Reported lattice constant (A) Eo (Ry) B (GPa)

0 5.62 5.82 [12, 28] -7894.22 323

5.68 [30, 32]
5.67 [33]
0.5 A 5.63 -8014.89 255
B 5.72 -8014.86 144
C 5.63 -8014.89 260
D 5.72 -8014.85 156
1.0 A 5.69 5.79 [37] -8135.58 194
B 5.80 5.78 [38] -8135.55 142
C 5.69 5.68 [39] -8135.58 244
D 5.77 -8135.56 161
1.5 A 5.67 -8256.26 254
B 5.77 -8256.22 161
C 5.67 -8256.27 260
D 5.76 -8256.22 128
2.0 A 5.70 5.76 [40] -8376.96 197
B 5.76 5.68 [41] -8376.89 157
C 5.70 5.69 [42] -8376.96 195
D 5.76 5.75 [43] -8376.89 157
6804
Optimized lattice constant obtained by us for Co2-
MnAl is 5.70 A which is comparable to the experi-
mental value obtained by Webster et al. from neutron
diffraction scattering, and also experimental and
theoretical optimized lattice parameters reported by
other researchers [4044]. Bulk modulus of L21-
ordered Co2MnAl Heusler alloy is 197 GPa which
matches well with that reported by Ram et al. [42].
Jung et al. [45] have determined the electronic prop-
erties of Co2Mn1-xFexAl for both L21 and B2 type of
structures in their study of orderdisorder phenom-
ena in this series. The lattice constants obtained by
them for both structures are nearly the same and
match with our results. Experimentally they have
obtained a B2 structure for Co2MnAl [46].
In Fig. 3, lattice parameter, converged energy and
variation in the bulk modulus with x are shown. A
linear increase in the lattice parameter is observed
with increase in the concentration of Co in accor-
dance with Vegards law as the atomic radius of Co
atom is larger than that of Fe atom. With an increase
in the value of x, the minimum converged energy
Figure 3 Lattice parameter, converged energy and bulk modulus
with variation in x and linear tting.
J Mater Sci (2017) 52:68006811
decreases linearly. In the present series, bulk modu-
lus decreases with an increase in the value of x from
323 to 197 GPa.
Electronic and band structural calculations
Figure 4 shows total and partial density of states
(DOS) for Fe2MnAl, Fe1.5Co0.5MnAl, FeCoMnAl,
Fe0.5Co1.5MnAl and Co2MnAl in majority spin (a-
spin) and minority spin (b-spin) where black line
shows total DOS, red for Fe, blue for Mn, green for Co
and cyan for Al DOS. Detailed analysis of DOS shows
changes at the Fermi level when going from Fe2MnAl
to Co2MnAl. On an increase in the value of x, the
DOS is observed to shift toward the valence band in
the case of a-spins and is attributable to the highly
contributing density of Co at the Fermi level. The b-
spins show a band gap at the Fermi energy level
indicative of half-metallic behavior. At higher values
of x, the density shifts toward the conduction band
Figure 4 Total and partial DOS with variation in the value of x in
Fe2-xCoxMnAl (black line shows total DOS, red for Fe, blue for
Mn, green for Co and cyan for Al).
J Mater Sci (2017) 52:68006811
and shows band gap at the Fermi level in b-spins
with high-spin polarization evidencing half-metallic
ferromagnetic behavior in these alloys.
In the case of Fe2MnAl (Fig. 4a), the DOS shows
metallic behavior in the a-spin, while a band gap of
0.4 eV is observed at the Fermi energy level in the b-
spin. The a-spin conduction bands cross the Fermi
level, while there is an energy gap around the Fermi
level for the b-spin bands at all bands points as is
evident from Fig. 5. The band gap is of the order of
*0.5 eV at the C point and *0.3 eV at the X point.
From the partial contributions to the DOS, it is seen
that the major contribution is from Fe d electrons with
only a small contribution from the d electrons of Mn
at EF.
In the case of FeCoMnAl (Fig. 4c), the DOS shows
metallic behavior in the a-spin band, while an energy
band gap of 0.6 eV is observed at the Fermi energy
level in the b-spin band resulting in half metallicity
due to 100% spin polarization. This also matches with
band structure calculations (indicated in Fig. 5)
which show that both the valence and conduction
bands meet at the C and K point in a-spin at the Fermi
energy (EF), while in the b-spin, a band gap of
*0.5 eV is observed at C point at EF. From Fig. 4c, it
is observed that there is equal contribution to the
density from Co to Mn in the a-spin band at the
Fermi level with hybridization between d electrons of
Co and Mn. While Fe has large density, due to
antiparallel alignment of d electrons, the Fe moment
is negative and small in value compared to Mn and
Co. In the b-spin band, Fe, Co and Mn show zero
density at EF.
In the DOS of Co2MnAl (Fig. 4e), the obtained a-
spin and b-spin DOS show metallic behavior which is
in good agreement with band structure calculations.
As in the case of FeCoMnAl, at the Fermi energy
level, Co and Mn contribute equally due to
hybridization of d electrons of Co and Mn in the a-
spin bands. However, in the conduction band, Co has
a large contribution in b-spin bands at the Fermi
energy. An energy gap of 0.5 eV is found in b-spin
near conduction band crossing Fermi energy in
Fig. 5.
To find out the half metallicity, the electron spin
polarization (P) was calculated at EF using the fol-
lowing expression:
q " EF  q # EF in the moment at Fe. However, on a predominance of
P 3
q " EF q # EF
6805
q: (EF) and q; (EF) are the a-spin and b-spin DOS at
the Fermi energy. If any one of the electron density,
either q: or q;, is equal to zero and the other is
nonzero, then the electrons at EF are fully spin
polarized (i.e., P = 100%) and is also called half
metallic. The values of spin polarization P have been
calculated using Eq. 3 and are listed in Table 2 for
Fe2-xCoxMnAl.
Spin magnetic moment
The values of total and partial spin magnetic
moments of Fe2-xCoxMnAl have been calculated
based on Fe and Co concentrations and are summa-
rized in Table 2. The obtained values of magnetic
moment are consistent with the SlaterPauling curve
(SPC) for full-Heusler alloys, by which the magnetic
moment per unit cell in multiples of the Bohr mag-
netron (lB) is obtained as follows:
Mtotal N  24 4
where Mtotal denotes the total magnetic moment and
N denotes total valence electrons in the unit cell. Here,
for Fe2MnAl, N = (2 9 8) ? 7 ? 3 = 26, i.e., the
moment Mtotal will be 2lB using Eq. 4. In Fe2MnAl, the
interaction between 3d electron of Fe and 3d electrons
of Mn is in opposite directions, and therefore, the Fe
moment is negative and small. In the total moment, the
contribution of Al is negligible due to its almost zero
magnetic moment. As expected, the magnetic moment
of Fe2MnAl increases when Fe atoms are replaced by
Co atoms. For FeCoMnAl (x = 1), N = 8 ? 9 ?
7 ? 3 = 27, i.e., moment Mtotal is 3lB. Similarly, for
Co2MnAl, N = (2 9 9) ? 7 ? 3 = 28, i.e., the moment
Mtotal is 4lB. The half-metallic ferromagnetic nature of
these alloys is also corroborated by the integer values
of total magnetic moment per formula unit since an
integer value of the magnetic moment is one of the
characteristics of HM ferromagnets.
Figure 6 shows that there is a linear increase in the
magnetic moment of Mn, Co and the total magnetic
moment with increase in the concentration of Co.
However, in Fe, for values of x = 1 (inset of Fig. 6),
there is first an increase in the moment at Fe which
then decreases. This is because the Fe-Co hybridiza-
tion is more than that of Co-Mn and so with an
increase in the Co content, at first there is an increase
Co (i.e., for x [ 1.0), the Co-Mn hybridization is now
6806 J Mater Sci (2017) 52:68006811

Figure 5 a-spin (red lines)

and b-spin (blue lines) bands
of Fe2MnAl, FeCoMnAl and
Co2MnAl.
J Mater Sci (2017) 52:68006811 6807

Table 2 Calculation of partial, total magnetic moment and spin polarization

Sample SPC Magnetic moment Spin polarization

(lB) P (%)
Reported Total Co Fe Mn Al Interstitial
(lB) (lB) (lB) (lB) (lB) (lB) (lB)

Fe2MnAl 2.00 2.00 [32] 2.01 -0.27 2.29 -0.01 0.00 73

Fe1.5 Co0.5MnAl 2.50 2.50 0.35 -0.16 2.36 -0.02 -0.03 100
FeCoMnAl 3.00 3.00 [37] 3.00 0.81 -0.14 2.44 -0.04 -0.07 99
Fe0.5Co1.5MnAl 3.50 3.50 1.28 -0.23 2.58 -0.05 -0.08 99
Co2MnAl 4.00 4.03 [43] 4.01 1.56 2.65 -0.06 -0.14 75

large enough to make its effect felt on the net mag-
netic moment at the Fe site which thus shows a
decrease since moments on Fe and Mn are aligned
opposite to each other (ferrimagnetically aligned). In
this series, the main group atoms (Al) occupy the D
sites, the transition metal atoms, represented by both
Co and Fe, occupy the A and/or C sites, and the Mn
atoms which have relatively less valence electrons in
comparison to Co and Fe atoms occupy the B sites.
The increasing hybridization between CoCo atoms
(at the A/C sites which are second nearest neighbors
to each other) and also an enhancement of the total
magnetic moment due to the ferromagnetic coupling
of the Co atoms with Mn atoms (at the B site which
are first nearest neighbor to Co) thus results in an
overall increase in the value of magnetization of the
alloy on increase in the concentration of Co.
Degree of ordering is also important and leads to
variation in magnetic moments. For example, Ozdo-
gan et al. have reported the effect of ordering/dis-
ordering on the magnetic moment and half-metallic
properties in Co2MnAl full-Heusler compound. The
reported magnetic moment of Co2MnAl is 4.03lB for
L21 structure and 4.02lB, 4.04lB for B2-type structure.
In case of A2-type disordered structure, magnetic
moment of Co2MnAl alloys changes from 2.00lB to
5.34lB due to antiferromagnetic ordering [44].

Optical properties

For a complete characterization from the materials

Figure 6 Total magnetic moment and individual Fe, Co, Mn and
Al moments with value of x in Fe2-xCoxMnAl. Fe moment in
inset.
application point of view, it is interesting to also
explore the optical properties. In this section, the
optical properties of the Fe2-xCoxMnAl (x = 02)
series are discussed. The results for optical conduc-
tivity r(x), reflectivity R(x), energy loss L(x),
absorption coefficient I(x), real and imaginary parts
of the dielectric function (i.e., e1(x) and e2(x),
respectively), refractive index n(x) and extinction
coefficient K(x) for the series Fe2-xCoxMnAl are
provided in Fig. 7ah.
An anomalous behavior of the optical properties in
the IR range was observed for all alloys. The main
features of the optical absorption spectra are the high
level of interband absorption. Peaks of interband
6808
Figure 7 Calculated optical
parameters, i.e., a optical
conductivity, b reectivity,
c energy loss, d absorption
coefcient, e real part of
dielectric function, f imaginary
part of dielectric function,
g refractive index, h extinction
coefcient with respect to
incident photon energy.
absorption are observed in the whole spectral range.
The peaks in the IR range indicate the existence of
low-energy gaps in the band spectra of the alloys.
Interband absorption bands are found in the visible
and ultraviolet ranges.
Optical conductivity graph in Fig. 7a shows that
peaks of all samples are in the energy range of 23 eV
implying that all samples are optically conductive in
the visible region and thus have potential for solar
cell applications. There is a slight but systematic
decrease in the conductivity with increase in the
value of x (i.e., with the increase in concentration of
Co) which shows that contribution from Fe to optical
activity is more than Co. In the UV region (between 7
and 10 eV), there are two peaks with lesser intensities
than in the visible region with a systematic shift to
lower energies with increasing content of Co. Overall,
the optical conductivity decreases with increase in
the incident photon energies for all values of x.
The trend of reflectivity R(x) as function of photon
energy in Fig. 7b indicates that all samples show a
major peak at 23 eV in the visible light region and
two more peaks in the ultraviolet region. Trends of
energy loss L(x) (Fig. 7c) and absorption coefficient
I(x) (Fig. 7d) with the incident photon energy show
that absorption coefficient and energy loss increase as
incident photon energy increases. Maximum energy
loss occurs in the range of 1112 eV in the UV region.
However, energy loss peaks shift toward the lower
J Mater Sci (2017) 52:68006811
energy side with increase in the values of x in this
series. On comparing the reflectivity and energy loss
curves, we observe that reflectivity suddenly goes
down to a minimum value at the same energy point
in which energy loss is maximum.
The complex dielectric function is described as
ex e1 x ie2 x 5
here e1 x is the real part of the complex dielectric
function that is related to polarization and anomalous
dispersion, and e2 x is the imaginary part associated
with loss of energy into the medium. Trend of the
real and imaginary parts of the dielectric function
with the incident photon energy is shown in Fig. 7e, f.
The peaks at *2.5 eV in the reflectivity spectrum also
correspond to the minimum value of the absorption
e1(x). Since e1(x) is indicative of absorption of ener-
gies, Fig. 7e shows that while energy absorption is
minimum for the visible range for these samples, it is
also negligible for higher energies, i.e., for UV ener-
gies. Also, the point of transition of e1(x), indicating
the point of transition from metallic to dielectric, is in
the visible region. These results are in good agree-
ment with DOS which show no occupancy of electron
density in the conduction band beyond 3 eV for all
values of x. The reflectivity decreases as the incident
photon energy increases in the UV region initially
and increases after 7 eV. Refractive index n(x) of all
samples is shown in Fig. 7g with energy. Refractive
J Mater Sci (2017) 52:68006811
index of Fe2MnAl is 8.3 which increases after addi-
tion of Co and becomes 11.3 for Co2MnAl while
refractive index decreases with increase in photon
energy. Extinction coefficient (Fig. 7h) shows signifi-
cant peaks only in the IR and visible regions and
decreases with increase in photon energy. Trends of
the various optical properties as a function of the
photon energy indicates the possible use of these
alloys have as radiation shielding materials over a
wide range of energy ranging from the visible to well
beyond UV region.
Conclusion
The aim of this work is to study the electronic
structure properties of Fe2MnAl brought about by
replacing Fe atom by Co atom. The lattice parameter,
magnetic moment, half metallicity, band gap and
spin polarization have been investigated. Results
suggest that Co doping at Fe site in Fe2-xCoxMnAl
enables the tuning of the Fermi level. It is confirmed
that Heusler alloys Fe1.5Co0.5MnAl, FeCoMnAl and
Fe0.5Co1.5MnAl exhibit HM ferromagnetism with
magnetic moments of 2.5lB, 3lB and 3.5lB per for-
mula unit, respectively. However, although Co2MnAl
has a magnetic moment 4lB per formula unit, due to
shifting of Fermi level the half metallicity is
destroyed. The calculated magnetic moment matches
well with that obtained from experimental studies
and also follows the SlaterPauling curve. Also,
doping the above system with Co enhances the
magnetic moment and as such is capable of produc-
ing materials suitable for spintronics devices. Pre-
liminary investigations of the optical properties of
these materials also show them to be promising
candidates for applications in solar cell devices and
as radiation shielding materials.
Acknowledgements
This work is supported by UGC DSA and DST-FIST
schemes of the Department of Physics, Mohanlal
Sukhadia University, Udaipur, Rajasthan, India.
Vivek Kumar Jain and Rakesh Jain acknowledge
UGC-BSR Research Fellowship, Aarti Rani Chandra
acknowledges financial support from DST-SERB
Project.
6809
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