Accepted Manuscript

Phase stability and magnetic properties of hexagonal and cubic Fe2MnGe

Fanbin Meng, Xiaotong Liu, Qingshuai Li, Hongzhi Luo

PII: S0304-8853(18)33876-9
DOI: https://doi.org/10.1016/j.jmmm.2019.03.063
Reference: MAGMA 65078

To appear in: Journal of Magnetism and Magnetic Materials

Received Date: 3 December 2018

Revised Date: 27 February 2019
Accepted Date: 12 March 2019

Please cite this article as: F. Meng, X. Liu, Q. Li, H. Luo, Phase stability and magnetic properties of hexagonal and
cubic Fe2MnGe, Journal of Magnetism and Magnetic Materials (2019), doi: https://doi.org/10.1016/j.jmmm.
2019.03.063

This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers
we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and
review of the resulting proof before it is published in its final form. Please note that during the production process
errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
Phase stability and magnetic properties of hexagonal
and cubic Fe2MnGe
Fanbin Meng1, Xiaotong Liu1, Qingshuai Li1, Hongzhi Luo1*

1
School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130,

P R China

* Corresponding author. Tel. 86-22-6020-4765; Fax. 86-10-6256-9068;

Email: luo_hongzhi@163.com

Abstract

The electronic structure, phase stability and magnetic properties of cubic and hexagonal type

Fe2MnGe were investigated and compared with the well-known Heusler alloy Fe2MnSi. Three

different structures L21, DO3 and DO19 were considered for them. In both alloys the cubic phase

(L21 and DO3) has a lower total energy comparing with the hexagonal DO19 phase at 0K. But in

Fe2MnGe the energy difference between the DO19 and L21 phases is much smaller than Fe2MnSi.

The DO3 disorder can lower the stability of the cubic phase further and make the total energies of

hexagonal and cubic phases closer, this can help the DO19 phase gain stability. Finally, in

Fe2MnGe, the energy difference is 0.12eV/f.u., much smaller than the 0.41eV/f.u. in Fe2MnSi.

That is the possible reason why Fe2MnGe DO19 phase can be synthesized experimentally and

Fe2MnSi cannot. L21 type Fe2MnGe is a half-metal with 100% spin polarization and has a total

spin moment of 3μB/f.u. The spin polarization ratio of DO3 phase is also high. But for the DO19

hexagonal phase, a normal ferromagnetic metal character is observed. The calculated total

moment for DO19 type Fe2MnGe is larger than 6μB/f.u. This total moment comes mainly from the

large and parallel coupled partial spin moments of Fe and Mn.

1
Keywords: Heusler alloys; Magnetic properties; Electronic structure; Phase stability;

Half-metal.

1. Introduction

Heusler alloys have received considerable attention in the past decade for their interesting

physical properties and possible applications in many fields [1-6]. Typical Heusler alloys have a

chemical formula of X2YZ and an ordered (body-centered cubic) BCC structure. Here X, Y are

both transition metal elements and Z is main group element. In the cubic lattice, there are four

different crystal sites namely A (0, 0, 0), B (0.25, 0.25, 0.25), C (0.5, 0.5, 0.5) and D (0.75, 0.75,

0.75), respectively. Usually, transition metal elements X, Y enter A, B, C sites and main group

element Z prefers the D site, thus forming the ordered structure of Heusler alloys.

In these Heusler alloys, L21 type Fe2MnGe is of particular interest. It was predicted to be a

half-metal and has a 100% spin polarization ratio [7, 8]. This is preferable for spintronic

applications. But in the work of Zhang et al., Fe2MnGe was synthesized by ball-milling and found

that this alloy formed a single cubic DO3 phase when the as-milled powder was annealed at low

temperatures, but a hexagonal DO19 phase was formed when annealed at high temperature [9]. So,

in Fe2MnGe a competition between the cubic and hexagonal structures may exist. In a quite recent

work of Keshavarz et al., they prepared Fe2MnGe polycrystalline ingots by arc-melting and

reported that the DO19 phase was stable at room temperature. This phase has a large saturation

magnetization Ms of 5μB/f.u. with high magnetocrystalline anisotropy [10]. A similar result has

also been observed in Ref. 11. All this makes Fe2MnGe alloy have possible spintronic applications

like spin-torque-transfer-RAM. But there are still questions worth investigation:"Is the hexagonal

Fe2MnGe still a half-metal?" and "What influences the relative stability of the cubic and

2
hexagonal phases?" etc. Ref. 10 also suggested further theoretical investigations on Fe2MnGe

alloy.

In this paper, we investigated the electronic structure, phase stability of cubic and hexagonal

Fe2MnGe phase. Another typical Heusler alloy Fe2MnSi was also calculated for comparison.

Influence of atomic disorder on the phase stability and electronic structure was discussed. The

origin of the large saturation magnetization in hexagonal Fe2MnGe was investigated.

2. Calculation methods

Electronic structures of hexagonal and cubic Fe2MnGe and Fe2MnSi were calculated by

using CASTEP code based on pseudopotential method with a plane-wave basis set [12, 13]. The

interactions between the atomic core and valence electrons were described by the ultrasoft

pseudopotential [14]. The electronic exchange–correlation energy was treated under the

generalized-gradient-approximation (GGA) [15].The k-mesh set was 16×16×16 k-points for cubic

phase and 16×16×18 for hexagonal phase for the Brillouin zone integrations, respectively. The

plane-wave basis set cut-off energy was 500eV. The convergence tolerance for the calculations

was selected as the difference on total energy within 1×10−6 eV/atom. These parameters can gain

reliable convergences for total energy.

The crystal structures of cubic and hexagonal Fe2MnGe were presented in Fig. 1 to show

more information. In cubic lattice, the two Fe atoms occupy A (0, 0, 0) and C (0.5, 0.5, 0.5) sites

and Mn atom enters B (0.25, 0.25, 0.25) site. The D (0.75, 0.75, 0.75) site is occupied by main


group element Ge. Thus a highly-ordered L21 structure (space group Fm 3 m, no. 225) was formed

in the cubic lattice. This atomic ordering was determined by the "valence electrons rule", which

says transition metal atoms with more valence electrons tend to occupy the A and C sites while the

3
atoms with fewer electrons prefer the B site [16]. It should also be noticed that there is another


highly ordered structure of Heusler alloys is XA structure, which has a space of F 4 3m (no. 216)

and the A, C sites were occupied by different atoms. But according to the "valence electrons rule",

this structure is not preferable in Fe2MnGe. When the A, B, C sites were occupied by Fe and Mn

atoms randomly, the ordered L21 structure evolves to a partly disordered DO3 structure [17]. For


DO3 structure, its space group is also Fm 3 m, in its lattice, the A (0, 0, 0), B (0.25, 0.25, 0.25), C

(0.5, 0.5, 0.5) sites were occupied by two Fe and one Mn atoms randomly. In the calculation, the

DO3 structure was simulated by supercell approach in a 16-atom cell containing 8 Fe, 4Mn and

4Ge. In this supercell, two Mn atoms enter the A and C sites, respectively, and two Fe atoms enters

the B site. To be exact, this is DO3-like structure. Here we also called it DO3 for convince sake.

Fig. 1. The crystal structures of cubic (L21) and hexagonal (DO19-I and DO19-II) Fe2MnGe. In

DO19-I structure, the two A sites close to Ge are occupied by Fe and Mn, respectively, but in

DO19-II, the two A sites are occupied both by Fe atoms. For DO3 structure, its space group is also

4
 
Fm 3 m, in its lattice, the A (0, 0, 0), B (0.25, 0.25, 0.25), C (0.5, 0.5, 0.5) sites were occupied by

two Fe and one Mn atoms randomly.

The hexagonal Fe2MnGe structure is based on the results from Ref. 10, in which Fe and Mn

occupy the 6h (1/6, 1/3, 1/4) sites, and Ge enters the 2c (1/3, 2/3, 1/4) sites in the DO19 structure

(space group P63/mmc, no. 194). In Fe2MnGe, Fe and Mn occupy the 6h sites with 2/3 and 1/3

occupancy, respectively. In the same Fe-Mn-Ge layer, we marked the two 6h sites close to Ge 2c

site as A and another 6h site far from Ge as B. Then two possible structures for hexagonal

Fe2MnGe were considered, as can be seen in Fig. 1. One structure is a Fe and a Mn atom enter the

A sites and the other Fe enters the B site (marked as DO19-I), the other structure is two Fe atoms

enter the A sites and Mn atom enters B site (marked as DO19-II).

3. Results and discussion

For structural optimization, we compared the stabilities of DO19-I and DO19-II structures in

Fe2MnGe first by relaxing their total energies as functions of c/a ratio in the hexagonal lattice

under different cell volumes. This can help to determine the possible preferable occupation of Mn

and Fe in the hexagonal lattice. In Fig. 2(a), as examples, we presented the results of experimental

cell volume (marked as 0% V) [10] and also volumes with 2% expansion (+2% V) and 5%

contraction (-5% V) based on the experimental value. One can see that DO19-II structure is lower

in energy compared with DO19-I. However, the energy difference (ΔEV) between them is quite

small and decreases with decreasing cell volume. With 5% contraction of volume, the ΔEV

becomes almost zero. All this suggests that in the experimental sample the crystal structure may be

an intermediate state between DO19-I and DO19-II. In Ref. 10, a random occupation of Fe and Mn

at 6h sites was reported, our theoretical results support this conclusion.

5
 Fig. 2. Variation of total energies for DO19-I and DO19-II type Fe2MnGe as functions of c/a ratio

with different cell volumes, here 0% V corresponds to the experimental cell volume (a); Structure

optimization results of L21, DO3 and DO19 type Fe2MnGe and Fe2MnSi (b), notice that all the

results were converted to a 16-atom cell for comparison.

In Fig. 2 (a), it can also be found that a proper decrease of cell volume based on the

experimental value can lower the total energy further. And in each E-c/a curve an energy

minimum can be found, finally we can determine the lowest total energy and equilibrium lattice of

DO19 type Fe2MnGe. The results have been summarized in the right column of Fig. 2 (b).

6
 In Fig. 2 (b), we compared the phase stability of L21, DO3 and DO19 type Fe2MnGe. It is

interesting to find that the L21 type Fe2MnGe is about 0.8eV lower in energy compared with the

DO19 structure (Note that this 0.8eV is corresponding to a 16-atom cell, for the formula unit of

Heusler alloys with 4 atoms, the energy difference is 0.2eV/f.u.), which suggests that the cubic

L21 structure is more stable than the hexagonal DO19 phase at least at 0K. However, In Ref. 10 and

11, Fe2MnGe was prepared by arc-melting and annealing. The alloy crystallized in DO19 structure

at room temperature. In Ref. 9, the Fe2MnGe powder with DO3 structure prepared by ball-milling

transformed to DO19 phase when annealing above 800K. It can be inferred that DO19 phase is

stable at room temperature. So, further investigations should be performed to determine the

possible reasons which can weaken the stability of the cubic phase.

Heusler alloys have a BCC crystal structure, and in Heusler alloys, atomic disorder is usually

observed and a possible reason to affect the phase stability. For example, in Fe2NiSi, the

(face-centered cubic) FCC structure has a lower total energy compared with the ordered BCC

Heusler structures XA and L21, but, the Fe (A)–Ni (C) disorder in the XA lattice can lower its total

energy further and make it smaller than the FCC phase [18]. In Fe2MnGe, the Fe-Mn atomic

disorder in DO3 type Fe2MnGe was determined by the Rietveld-refinement at room temperature,

which suggested that in the DO3 lattice of Fe2MnGe, 67%Fe and 33%Mn filled in each A (0, 0, 0),

B (0.25, 0.25, 0.25), C (0.5, 0.5, 0.5) site, from statistics point of view [9]. We can expect that the

relative stabilities between the BCC L21 structure and hexagonal DO19 can be affected by the

atomic disorder like DO3.

The equilibrium lattice constants for Fe2MnGe with different structures have been listed in

Table. 1. The experimental lattice constants from literature were also presented for comparison.

7
They are a bit larger than the theoretical values. The main cause for this difference is related to the

temperature, for the calculated results were at 0K but the experimental values were measured at

room temperature.

Table. 1. lattice constants for Fe2MnSi and Fe2MnGe with different structures. The experimental

results from literature are marked by *.

Composition Fe2MnSi Fe2MnGe

structure L21 DO3 DO19 L21 DO3 DO19

5.580 5.690 5.145

a (Å) 5.580 5.056 5.670
5.66* [19] 5.78* [9] 5.22*[10]

5.145
b (Å) 5.580 5.580 5.056 5.670 5.690
5.22*

4.167
c (Å) 5.580 5.580 4.045 5.670 5.690
4.24*

V (Å3) 173.7 173.7 89.6 182.3 184.2 95.5

In Fig. 2 (b), the result of DO3 type Fe2MnGe was also presented. It is clear that DO3 type

disorder leads to a 0.34eV increase of the total energy for BCC Fe2MnGe, which reduced the

energy difference between the hexagonal and cubic phase to 0.46eV (0.115eV/f.u.) at 0K. In Ref.

10, the DO19 phase was stable at room temperature, but new diffraction peaks other than the DO19

phase were observed at 50K in its neutron diffraction pattern. This was explained as a transition

from hexagonal structure to cubic or tetragonal. However, no more details were given in Ref. 10.

So further investigations are still necessary. This agrees with the conclusion from Fig. 2 that the

8
DO19 phase is not stable compared with L21/DO3 at 0K. We can further assume that, with elevating

temperatures, the relative stability of cubic and hexagonal phases may be changed further and

make the DO19 phase can be synthesized at room temperature.

In order to testify this assumption, we calculated and presented the results of L21, DO3 and

DO19 type Fe2MnSi for comparison. Its composition is similar to that of Fe2MnGe, Si and Ge are

adjacent in the same group of the periodic table. As we know, Fe2MnSi is a typical Heusler alloy

with stable ordered L21 structure [20]. Thus analysis the relative stability (energy differences) of

different structures in Fe2MnSi can help to understand the results in Fe2MnGe deeply. The lattice

constants of Fe2MnSi have also been listed in Table. 1. It is clear that the replacement of Ge for Si

expands the lattice obviously, due to the larger atomic radius of Ge compared with that of Si.

In the left column of Fig. 2 (b), it can be found that the DO19 structure still has the highest

total energy in Fe2MnSi, and what's more, the energy difference between the DO19 and L21

structures has been enlarged to 2.0eV, which is much larger than the 0.8eV in Fe2MnGe. In

Fe2MnSi, DO3 type disorder can also increase the total energy by 0.35eV, however, the energy

difference between which and DO19 structure is still as high as 1.65 eV (0.41 eV/f.u.). This cannot

help the hexagonal DOl9 phase gain stability in Fe2MnSi even at high temperatures. Till now,

Fe2MnSi DO19 phase has not been reported experimentally.

Based on the discussions above, we can infer that, to realize the hexagonal DO19 phase in

Fe2MnGe, reducing the energy difference between the cubic and hexagonal phases is necessary.

Here DO3 type disorder between Fe (A, C) and Mn (B) in the cubic lattice of Fe2MnGe can be

important for this reducing. It can lower the stability of the cubic phase and make the total

energies of hexagonal and cubic phases closer to each other.

9
 Fig. 3. The total DOS for L21, DO3, DO19-I and DO19-II type Fe2MnSi and Fe2MnGe

In Fig. 3 we compared the total density of states (DOS) of Fe2MnGe and Fe2MnSi with

different structures. This can help to understand the phase stability of different structures in these

alloys further. For the same structure, the DOS configurations of Fe2MnGe and Fe2MnSi are quite

similar. It is clear that L21 type Fe2MnGe and Fe2MnSi are half-metallic. In their total DOS, there

is an energy gap at the Fermi level EF in the minority spin channel and a pronounced DOS peak in

majority spin, which results in a 100% spin polarization ratio in these alloys. This agrees well with

the results in literature [7, 21].

In the total DOS of L21 phase, two competing factors for the phase stability were observed. It

is known that a large number of states at the Fermi level EF in total DOS can lower the phase

stability of the corresponding structure, the alloy trends to relax the total energy by forming a

low-DOS region at EF after a structural or magnetic transition [22, 23]. Then the high majority

DOS peak around the Fermi level position has a negative effect for the existence of L21 phase in

10
Fe2MnGe and Fe2MnSi. At the same time, in Heusler alloys, strong covalent hybridization

between the nearest neighbor atoms is important for the stability [24, 25]. According to the study

of Kellou et al., the stability of Heusler alloys was related to the p-d covalent hybridization

between the main group element and transition metal atoms [26]. The energy gap at EF is a signal

of covalent hybridization in Heusler alloys [27],in the DOS of Fe2MnSi and Fe2MnGe, the

minority energy gap is quite wide, suggesting an enhanced hybridization effect, which has a

positive effect for the stabilization of the L21 structure. The two factors above can compete with

each other and influence the phase stability of Fe2MnGe / Fe2MnSi. In Heusler alloys, the

covalent-bonding effect of Ge was weaker than that of Si [25, 28]. Accordingly, in L21 type

Fe2MnSi and Fe2MnGe, the gap width is 0.59eV and 0.46eV, respectively, indicating that the

covalent hybridization is stronger in Fe2MnSi comparing with Fe2MnGe. This agrees with the

observation in Fig. 2 (b).

But when DO3 disorder occurs in the lattice, the total DOS of them becomes dispersive and

the minority energy gap at EF is disturbed. In DO3 type Fe2MnSi, this gap is obviously narrowed,

in Fe2MnGe, this gap is replaced by an energy valley and the Fermi level locates at the shoulder of

the valley. At the same time, in the majority DOS, the wide energy valley at -0.5eV in the L21

DOS also disappears. This DOS configuration can lower the phase stability and increase the total

energy, as has been discussed above. Thus the energy difference between the hexagonal DO19 and

cubic Heusler phases is reduced, especially in Fe2MnGe.

For DO19-I and DO19-II type Fe2MnGe and Fe2MnSi, their DOS structures show a common

ferromagnetic metal character. It can be found that the electronic structures of them remain almost

unchanged when the Fe-Mn ordering is different. This agrees with the similar phase stability of

11
them in Fig. 2(a). In Ref. 10, the resistivity of Fe2MnGe DO19 phase increased with elevating

temperatures, indicating a metallic transport character, present theoretical results support this

conclusion. It may be noticed that in both spin directions, the states are high at the Fermi level

position. So the spin polarization ratio is quite low in the hexagonal phase. This is different from

the 100% spin polarization in the cubic L21 phase.

Fig. 4. The total and partial DOS of DO19-I and DO19-II type Fe2MnGe

In order to understand the electronic structure and magnetism of DO19 type Fe2MnGe deeply,

we presented its total and partial DOS in Fig. 4. The partial DOS of Fe and Mn show a similar

configuration, implying that the partial spin moments of them are parallel coupled. In majority

DOS, the states locate basically below the Fermi level and occupied, but in the minority DOS, the

antibonding peak is high above EF. This suggests a large exchange splitting effect and also large

partial spin moments on Fe and Mn sites.

In Table. 2, we presented the total and partial spin moments of different Fe2MnGe phases

including L21, DO3, DO19-I and DO19-II. The saturate magnetic moments at 5K from Ref. 10 and

12
29 were also listed for comparison.

For L21 and DO3 type Fe2MnGe, the calculated total spin moments are close to 3μB / f.u., this

is originate from the minority energy gap/valley at EF and fits the 2.70μB / f.u. observed at 5K [29]

well. In L21 phase, the partial spin moments of Fe (A, C) is small and antiparallel to the large Mn

(B) moment. In the DO3 phase, some Mn enter the A, C sites in the cubic lattice and become the

nearest neighbor of Mn at B site. Then a large negative moment is formed on Mn (A, C). But at

the same time, Fe (A, C) spin moment increases from -0.06μB in L21 phase to 0.83μB in DO3

phase. This compensates the negative moment of Mn (A, C) and keeps the total moment close to

3μB.

Table. 2. Magnetic properties of Fe2MnGe with different structures, The experimental results from

literature are marked by *.

Phase L21 DO3 DO19-I DO19-II

3.00 3.15 6.10

Mtotal (μB / f.u.) 6.17
2.70* [29] 5.02* [10]

MFe (A/C) (μB) -0.06 0.83 2.24 2.44

MFe (B) (μB) - 2.74 2.02 -

MMn (A/C) (μB) - -1.78 2.12 -

MMn (B) (μB) 3.13 2.83 - 2.00

MGe (μB) -0.01 0.01 -0.24 -0.26

The magnetic properties of the hexagonal Fe2MnGe are different from the cubic phase. It can

also be found that the total moments of DO19-I and DO19-II phases are similar, suggesting that the

different atomic orderings of Mn and Fe do not influence the total spin moment too much. The

13
magnetic moments for Fe (A) are 2.24μB and 2.44μB in DO19-I and DO19-II structures, respectively.

This small difference is related to the different chemical surroundings around Fe (A) in the two

structures, in which the Fe-Fe and Fe-Mn distances are slightly different and have influence on the

Fe (A) moment in the two structures.

Both Fe and Mn have a partial spin moment larger than 2μB and the parallel coupling

between them produces a total magnetic moment as large as 6μB/f.u., which is somewhat larger

than the Ms of 5.02μB/f.u. at 5K [10]. This large saturate magnetic moment and possible high

magnetocrystalline anisotropy in the hexagonal phase make Fe2MnGe have potential applications

as ferromagnetic materials.

4. Conclusions

The electronic structure, phase stability and magnetic properties of cubic and hexagonal

type Fe2MnGe and Fe2MnSi were investigated and compared. Three different crystal structures

L21, DO3 and DO19 were considered. In both alloys the cubic phase has a lower total energy

comparing with the hexagonal phase, suggesting that the cubic phase is more stable than the

hexagonal DO19 phase at 0K. The high stability of the cubic phase is related to the strong covalent

hybridization between the nearest neighbor atoms in the lattice. But in Fe2MnGe the energy

difference between the cubic and hexagonal phase is only 41% of that in Fe2MnSi. When DO3

disorder occurs in the cubic lattice, the total energy of the cubic phase is elevated further. This

lowers the stability of the cubic phase and makes the total energies of hexagonal and cubic phases

closer to each other. When this difference is small enough, the DO19 phase may gain stability at

high temperatures. In Fe2MnGe, this energy difference is 0.12eV/f.u., which is much lower than

the 0.41eV/f.u. in Fe2MnSi. So only in Fe2MnGe the DO19 phase can be synthesized

14
experimentally. Also theoretical results reveal that the preferable occupation of Fe and Mn for the

6h sites in DO19 hexagonal lattice is quite weak. The L21 type Fe2MnGe is a half-metal with 100%

spin polarization. The spin polarization ratio of DO3 type alloy is still high. But for the DO19

hexagonal phase, a normal ferromagnetic metal character is observed in its DOS. The calculated

total moment for DO19 type Fe2MnGe is larger than 6μB/f.u., which is a bit larger than the

5.02μB/f.u. observed at 5K. This large total moment comes mainly from the large and parallel

coupled spin moments of Fe and Mn.

Acknowledgments

This work is supported by the Hebei Province Natural Science Foundation in Grant No.

E2018202097 and the Foundation of Hebei Provincial Education Department in Grant No.

BJ2014012.

Declarations of interest: none.

15
References

[1] R.A. de Groot, F.M. Mueller, P.G. van Engen, K.H.J. Buschow, Phys. Rev. Lett. 50 (1983)

2024.

[2] M. Jourdan, J. Minár, J. Braun, A. Kronenberg, S. Chadov, B. Balke, A. Gloskovskii, M. Kolbe,

H.J. Elmers, G. Schönhense, H. Ebert, C. Felser, M. Kläui, Nat. Commun. 30 (2014) 3974.

[3] Y. Sakuraba, K. Izumi, T. Iwase, S. Bosu, K. Saito, K. Takanashi, Y. Miura, K. Futatsukawa, K.

Abe, M. Shirai, Phys. Rev. B 82 (2010) 094444.

[4] R. Kainuma, Y. Imano, W. Ito, Y. Sutou, H. Morito, S. Okamoto, O. Kitakami, K. Oikawa, A.

Fujita, T. Kanomata, K. Ishida, Nature 439 (2006) 957.

[5] L. Mañosa, D. González-Alonso, A. Planes, E. Bonnot, M. Barrio, J.L. Tamarit, S. Aksoy, M.

Acet, Nat. Mater. 9 (2010) 478.

[6] S. Ouardi, G.H. Fecher, C. Felser, Phys. Rev. Lett. 110 (2013) 100401.

[7] S.M. Azar, B.A. Hamad, J.M. Khalifeh, J. Magn. Magn. Mater. 324 (2012) 1776.

[8] V.K. Jain, N. Lakshmi, R. Jain, AIP Conference Proceedings 1953 (2018) 110007.

[9] L.Zhang, E.Brück, O.Tegus, K.H.J.Buschow, F.R.de Boer, J. Alloys Compds. 352 (2003) 99.

[10]S.Keshavarz, N.Naghibolashrafi, M.E.Jamer, K.Vinson, D.Mazumdar, C.L.Dennis,

W.RatcliffII, J.A.Borchers, A.Gupta, P.LeClair, J. Alloys Compds. 771 (2019) 793.

[11] M. Yin, P. Nash, S. Chen, Intermetallics 57 (2015) 34.

[12] M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, J.D.Joannopoulos, Rev. Mod. Phys. 64 (1992)

1065.

[13] M.D. Segall, P.L.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, J.

Phys.: Condens. Matter 14 (2002) 2717.

16
[14] D. Vanderbilt, Phys. Rev. B, 41 (1990) 7892.

[15] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865.

[16] G. Kreiner, A. Kalache, S. Hausdorf, V. Alijani, J.F. Qian, G.C. Shan, U. Burkhardt, S. Ouardi,

C. Felser, Z. Anorg. Allg. Chem. 640 (2014) 738.

[17] J. Kudrnovsky, N.E. Christensen, O.K. Andersen, Phys. Rev. B, 43 (1991) 5924.

[18] H.Z. Luo, Y.P. Xin, Y.X. Ma, B.H. Liu, F.B. Meng, H.Y. Liu, E.K. Liu, G.H. Wu, J. Magn.

Magn. Mater.419 (2016) 485.

[19] S.S. Pedro, R.J. Caraballo Vivas, V.M. Andrade, C. Cruz, L.S. Paixão, C.Contreras, T.

Costa-Soares, L. Caldeira, A.A. Coelho, A. Magnus G. Carvalho, D.L. Rocco, M. S. Reis, J. Appl.

Phys. 117 (2015) 013902.

[20] S. Yoon, J.B. Booth, Phys. Lett. A 48 (1974) 381.

[21] H.Z. Luo, Z.Y. Zhu, L. Ma, S.F. Xu, H.Y. Liu, Y.X. Li, G.H. Wu, J. Phys. D: Appl. Phys. 40

(2007) 7121.

[22] T. Hong, T.J. Watson-Yang, A.J. Freeman, T. Oguchi, J.H. Xu, Phys. Rev. B, 41 (1990)

12462.

[23] X.Q. Chen, W. Wolf, R. Podloucky, P. Rogl, Phys. Rev. B, 76 (2007) 092102.

[24] M. Gilleßen, R. Dronskowski, J. Comput. Chem. 31 (2010) 612.

[25] Y.J. Zhang, W.H. Wang, H.G. Zhang, E.K. Liu, R.S. Ma, G.H. Wu, Physica B 420 (2013) 86.

[26] A. Kellou, N.E. Fenineche, T. Grosdidier, H. Aourag, C. Coddet, J. Appl. Phys. 94 (2003)

3292.

[27]I. Galanakis, P. H. Dederichs, N. Papanikolaou, Phys. Rev. B 66 (2002) 134428.

[28] F. Dahmane, Y. Mogulkoc, B. Doumi, A. Tadjer, R. Khenata, S. Bin Omran, D.P. Rai, G.

17
Murtaza, D. Varshney, J. Magn. Magn. Mater. 407 (2016) 167.

[29] L. Zhang, E. Brück, O. Tegus, K.H.J. Buschow, F.R. de Boer, Physica B, 328 (2003) 295.

18
 Research highlights

1. Origin of the large saturate moment at 5K in Fe2MnGe DO19 phase

was determined

2. Phase stability of cubic and hexagonal Fe2MnGe was investigated

3. "Why Fe2MnGe DO19 phase is stable at room temperature” was

discussed

4. Information on electronic structure of Fe2MnGe DO19 phase was

presented

19