Received: 19 March 2022 Revised: 18 July 2022 Accepted: 29 July 2022

DOI: 10.1002/qua.26999

RESEARCH ARTICLE

Large half-metallic band gap in a new series CoRhZrZ

(Z = Pb, B, Ga, In, Al, Sn, Si) quaternary Heusler

Mohamed Lazizi1,2 | Mahfoud Mohamed3 | Mohamed Mokhtari1,2 |

1,4 4 2
Fethallah Dahmane | Rabah Khenata | Noureddine Zekri

1
Département Sciences de la Matière, Faculté
des Sciences et de la Technologies, Université Abstract
de Tissemsilt, Tissemsilt, Algeria
The structural, electronic, and magnetic properties of a new series CoRhZrZ quater-
2
Laboratoire d'Etudes Physique des Matériaux,
Université des Sciences et de Technologies
nary Heusler were investigated theoretically by using the density of function theory
USTO-MB, Oran, Algeria calculation. All the compounds were found to be stable at the ferromagnetic phase.
3
Synthesis and Catalysis Laboratory LSCT, The magnetic moments of the compound show a positive value ranging from 1 to
Tiaret University, Tiaret, Algeria
4
Laboratoire de Physique Quantique et de
2 μB. In addition, the electronic structure of CoRhZrSi shows a large value of the
Modélisation Mathématique (LPQ3M), half-metallic band gap of 0.34 eV. This reflects the high thermal stability of the com-
Département de Technologie, Université de
pound at high temperatures and allowing for a wide range of applications of this
Mascara, Mascara, Algeria
material in varying domains, especially those requiring high thermal stability such as
Correspondence
the oil and gas sectors, geological applications, and space applications.
Mohamed Mokhtari, Département Sciences de
la Matière, Faculté des Sciences et de la
Technologies, Université de Tissemsilt, 38000 KEYWORDS
Tissemsilt, Algeria. half metallicity, large half band, quaternary heusler, spintronic, temperature
Email: mohamed.mokhtari@yahoo.fr

1 | I N T RO DU CT I O N

The dramatic development of current and future technological systems requires electronic devices that have a high ability to store, process, and
transmit information. Current efforts to develop such technologies are based on a new field called spintronic. Spintronic is an emerging topic of
nanoelectronics that was developed after the pioneering work of both Fret [1], and Grünberg [2]. The spintronic devices process data by combin-
ing the intrinsic angular momentum of electrons (the spin), the charge of electrons, and photons. In comparison with the traditional electronics,
the spintronics devices have the advantage of ultra-high speed data processing [3], low consumption of energy [4], and their smooth integration
with electronic circuits [5]. Due to these advantages, the spintronic devices are considered currently as the cornerstone for the development of
many revolutionary applications such as the biomedical platforms [6] which allow accurate and quick detection of viruses and bacteria [7], the
therapy of cancerous diseases [8], aeronautics, space navigation [9], information storage [10], magnetic sensing devices, and hard disk drive. One
of the most promising classes of materials for spintronic fields is the half-metallic ferromagnets (HMFs) [11]. The electrons in these unusual ferro-
magnets lie at the Fermi level in only single spin state. Therefore, only one channel of electrons behaves as a conductor whereas the other channel
behaves as a semiconductor. In spintronic applications, a HMF that shows a full spin polarization is an ideal material due to the possibility of using
it in different devices such as magnetic tunneling junction [12], spin light emission diodes [13]random-access memories [10, 14], and spin transfer
torque applications [15]. Full spin polarization was envisioned in many types of materials such as dilute magnetic compounds [16], magnetic
oxides [17], and Heusler alloys [18, 19]. Despite this, there is no material with the exception of Heusler alloys that can combine the high Curie
temperatures (TC) and tunable electronic structure. Therefore, it is not surprising that these materials have recently attracted a significant atten-
tion. The Heusler alloys are divided into two families, the ternary Heusler which is characterized by the stoichiometric composition X2YZ, and the
quaternary Heusler alloys (QHAs) which are characterized by the stoichiometric composition XX0 YZ and the space group F-43m. In these compo-
sition X X0 and Y are the transition metals and Z is sp element. In addition to the high Curie temperature, and the tunable electronic structure, the
QHAs must have a large half-metallic band gap [20] because any disturbance in the thermal environment can break the half-metallic properties of
these compounds.

Int J Quantum Chem. 2022;e26999. http://q-chem.org © 2022 Wiley Periodicals LLC. 1 of 10

https://doi.org/10.1002/qua.26999
2 of 10 LAZIZI ET AL.

F I G U R E 1 The variation of the total energy values as a function of the lattice constant for the seven quaternary Heusler alloys at both
ferromagnetic and nonmagnetic states, and for both Cu2MnAl, and Hg2CuTi structure
LAZIZI ET AL. 3 of 10

T A B L E 1 The variation of the lattice constant (a0), bulk modulus (B0), the bulk modulus' derivative, and the ground state energies of the seven
quaternary Heusler alloys at both ferromagnetic and nonmagnetic states

Alloys Calculation method a (Å) B (GPa) B0 Emin (eV) Magnetic phase

CoRhZrSi–Hg2CuTi–type GGA 6.2178 169.4329 4.6301 20136.035002 NM
6.2429 158.1854 4.8279 20136.046024 FM
CoRhZrSi–Cu2MnAl–type GGA 6.4162 165.6517 4.5050 20136.143606 NM
6.1801 184.4304 4.6102 20136.152501 FM
CoRhZrPb–Hg2CuTi–type GGA 6.5624 137.5902 4.4139 61413.138341 NM
6.5953 125.2337 5.1341 61413.146193 FM
CoRhZrPb–Cu2MnAl–type GGA 6.5022 151.8846 4.4623 61413.243657 NM
6.5314 149.3172 4.7359 61413.256498 FM
CoRhZrSn–Hg2CuTi–type GGA 6.4814 144.9922 4.2888 31914.063162 NM
6.5119 133.4390 4.6890 31914.075468 FM
CoRhZrSn–Cu2MnAl–type GGA 6.4162 165.6517 4.5050 31914.191175 NM
6.4439 158.7904 4.5231 31914.202418 FM
CoRhZrGa–Hg2CuTi–type GGA 6.2931 159.2957 4.7591 23444.192517 NM
6.3158 145.6554 4.7536 23444.203637 FM
CoRhZrGa–Cu2MnAl–type GGA 6.2195 176.8572 4.7256 23444.313998 NM
6.2382 172.4941 4.7479 23444.320180 FM
CoRhZrAl–Hg2CuTi–type GGA 6.2891 153.9420 4.4038 20041.595692 NM
6.3109 139.0181 5.9195 20041.607419 FM
CoRhZrAl–Cu2MnAl–type GGA 6.2214 176.6362 4.5426 20041.752226 NM
6.2360 170.3605 4.4295 20041.756664 FM
CoRhZrB–Hg2CuTi–type GGA 6.0088 186.4696 4.6969 19605.522490 NM
6.0366 176.7607 4.3703 19605.535318 FM
CoRhZrB–Cu2MnAl–type GGA 5.9421 206.9448 4.4544 19605.597793 NM
5.9569 202.0531 4.4072 19605.601807 FM
CoRhZrIn–Hg2CuTi–type GGA 6.4770 145.4604 4.5350 31322.386217 NM
6.5074 135.2990 4.2876 31322.398996 FM
CoRhZrIn–Cu2MnAl–type GGA 6.4100 161.7197 4.3324 31322.526402 NM
6.4209 156.3958 4.7192 31322.529546 FM

Abbreviation: GGA, generalized gradient approximation.

In view of these needs, we theoretically investigated in this paper the structural, magnetic, and electronic properties of a new series CoRhZrZ
(Z = Si, Pb, Sn, Ga, Al, B, In) quaternary Heusler. We note here that for this series, no experimental or theoretical investigations are available. In
addition, we prove large values of both the band gap and the half-metallic band gap for some of our compounds which means the possibility of
developing spintronic devices that can operate in harsh thermal environments based on these compounds.

2 | C OMPUT ATIO NA L M E T HO D

All calculations in this study were performed using the full-potential linearized augmented plane wave (FP-LAPW) method based on the density
functional theory (DFT), as implemented in the WIEN2k package. In this method, the space is divided into non-overlapping muffin-tin (MT) spheres
separated by an interstitial region. Kohn–Sham wave functions were expanded terms of spherical harmonic functions inside non-overlapping
muffin-tin spheres surrounding the atomic sites and Fourier series in the interstitial region. The wave function in the interstitial region expands with
a cutoff parameter K max equal to 8.0/RMT, where Kmax is the highest value of the reciprocal lattice vector used in the plane wave expansion and
RMT is the smallest of all atomic sphere radii. The number of K points is 3000.The maximum value of angular momentum lmax is taken 10 for the
wave function expansion inside the muffin-tin spheres. The exchange-correlation potential was calculated using the generalized gradient approxima-
tion (GGA) based on Perdew, Burke, and Ernzerhof scheme (PBE-GGA). For the irreducible Brillouin zone, the Kmeshes of 14  14  14 were used
for all the calculations. During self-consistent calculations, the energy and the charge convergences were chosen as 104 and 105, respectively.
4 of 10 LAZIZI ET AL.

3 | RESULTS AND DISCUSSION

3.1 | Structural stability

As we mentioned above, the quaternary Heusler compounds have a conventional stoichiometric composition XX0 YZ in where X, X0 , and Y are
transition metals and Z is a sp element. The first step of our study is to determine the stable structure and the magnetic phase of our compounds.
For this purpose, we perform a geometrical optimization by studying the variation of the total energy per cell unit as a function of the constant
lattice for different magnetic phases (ferromagnetic and nonmagnetic phases), and structures (Cu2MnAl, and Hg2CuTi).The calculated results are
presented in Figure 1. According to this figure, all compounds have the lowest energy at Cu2MnAl structure in the ferromagnetic configuration.

TABLE 2 The variation of the total and partial magnetic moment calculated by both GGA and mbj approximations

Alloys (all in Cu2MnAl-type structure μTot μCo μRh μZr μZ Interstitial

CoRhZrIn
GGA 1.00365 0.9949 0.20304 0.089 0.00643 0.09885
GGA + U 1.118 1.80672 0.0155 0.30605 0.04766 0.31954
Mbj 1.00246 1.40016 0.10095 0.18757 0.0359 0.275
Slater–Pauling rule 1
CoRhZrPb
GGA 1.95396 1.49379 0.40606 0.0175 0.02911 0.0075
GGA + U 0.01098 0.00779 0.005 0.00514 0.00022 0.00283
Mbj 1.99995 1.764 0.30369 0.01955 0.02334 0.07153
Slater–Pauling rule 2
CoRhZrGa
GGA 1.02824 0.90421 0.21878 0.04337 0.00219 0.04919
GGA + U 1.00326 1.72827 0.0365 0.3011 0.06298 0.32448
Mbj 0.99996 1.25751 0.12928 0.13711 0.02821 0.2215
Slater–Pauling rule 1
CoRhZrSn
GGA 1.95657 1.4911 0.40305 0.02904 0.03035 0.00303
GGA + U 2.00214 1.91283 0.22716 0.06828 0.00786 0.0774
Mbj 2.00001 1.71875 0.32531 0.00243 0.02868 0.07029
Slater–Pauling rule 2
CoRhZrAl
GGA 0.99895 0.92286 0.21877 0.06089 0.00445 0.07733
GGA + U 1.00095 1.72271 0.0311 0.28149 0.07313 0.3361
Mbj 0.99998 1.23551 0.14416 0.12141 0.02932 0.22896
Slater–Pauling rule 1
CoRhZrSi
GGA 1.83413 1.36498 0.39201 0.01228 0.06009 0.00477
GGA + U 1.99917 1.86611 0.24719 0.069 0.02802 0.07316
Mbj 1.99999 1.65233 0.34204 0.00092 0.04888 0.04234
Slater–Pauling rule 2
CoRhZrB
GGA 0.99517 0.83625 0.21344 0.04784 0.03688 0.04357
GGA + U 1.04531 1.66893 0.0416 0.23387 0.09926 0.24886
Mbj 1.00209 1.11786 0.13979 0.10338 0.00788 0.16005
Slater–Pauling rule 1

Abbreviation: GGA, generalized gradient approximation.

LAZIZI ET AL. 5 of 10

Therefore, they are stable compared to the nonmagnetic phase. This is the first evidence of the magnetic behavior of our compound. Moreover,
the Bulk modulus B represents the ability of the material to resist a uniform compression. From our calculation the obtained value of the Bulk
modulus ranges from 133 to 206 GPa which reflects the high hardness of our compounds. The values of the lattice constant (a0), bulk modulus
(B0), the bulk modulus' derivative, and the ground state energies of our compounds are summarized in Table 1.

3.2 | Magnetic properties

The magnetic behavior of quaternary Heusler alloys is an important key for both fundamental and applied interests. Therefore, in this section, we
investigated the total, and the atomic magnetic moments of our compounds. The obtained quantitative values were summarized in Table 2. These
results were obtained by using the GGA, Hubbard GGA (GGA + U), and Modified Becke and Johnson potential (mbj) approaches. From Table 2,
we first notice that the values of the partial magnetic moments obtained by the two calculation methods may differ. This is clearly evident in the
magnetic moment of the Cobalt atom in the CoRhZrIn alloys. However, each of these approaches gives close values for the total magnetic
moment of the compounds. In addition to that, the magnetic moment of the Cobalt atom plays an essential role in the total magnetic moment of
all compounds. Therefore, the magnetic moment of this atom is the main catalyst for the ferromagnetic behavior in our compounds. On the other
hand, the Z atoms have a negligible effect on the total magnetic moment of the compound, whether they behave as paramagnetic or diamagnetic.
From the two calculation methods we found that the CoRhZrIn, CoRhZrGa, CoRhZrAl, and CoRhZrB compounds have a total magnetic moment
M = 1 μB while CoRhZrPb, CoRhZrSn, and CoRhZrSi compounds have a total magnetic moment M = 2 μB. This reflects a strong ferromagnetic
behavior of these compounds.
In addition, the obtained total magnetic moment values are in good agreement with the Slater–Pauling rule in where the total magnetic
moment can be calculated by the simple relation:

M ¼ Nv  24 ð1Þ

Here M is the total magnetic moment of the Heusler compound, and N is the total number of valance electrons.

F I G U R E 2 Band gap structure of CoRhZrPb for the spin up (A) and spin down (B) calculated by generalized gradient approximation (GGA)
(A and B), GGA + U (C and D), and mbj approximations (E and F)
6 of 10 LAZIZI ET AL.

3.3 | Electronic properties

Understanding the electronic properties of materials allows us to classify them according to their electronic behaviors as conductors,
semiconductors, or insulators and thus determine their applications. Band energy structures are ideal tools for analyzing the conducting behavior
of the materials while the densities of states and the partial density states give us a deeper understanding about the contributions of atomic
orbital in the construction of the band energies, and the magnetic behavior of our compounds. Therefore, to study the electronic properties of
our quaternary Heusler compounds, we investigated the behavior of their band energy structure as illustrated in Figures 2–5. Figure 2A,B repre-
sent the band energy structure of CoRhZrPb compounds obtained by GGA approximation for both spin up, and spin down respectively. The
figures prove the half-metallic character of the compounds with an overlapping at the Fermi level for the spin up channel which induces a conduc-
tive behavior, while the semiconductor behavior of the down spins is clearly observed by the fall of the Fermi level at the energy gap which
confirms the half-metallicity behavior of this compound. In addition, from the spin down band structure, the peak of the valance band is located
at the г point however the minimum of the conduction band is located at the X point corresponding to the direction (100), therefore the band
gap's nature of our compound is indirect with a value EBG = 0.2 eV. However, the calculated band structure by the GGA + U shows a metallic
behavior of the CoRhZrPb compound as shown in Figure 2C,D. The same investigation was done by employing the mbj method. The values of
the corresponding gap energy increase up to EBG = 0.34 eV. In addition, the values of the half-metallic gaps (EHMg) obtained by both GGA and
mbj approximations are 0 and 0.07 eV, respectively.

F I G U R E 3 Band gap structure of (1) CoRhZrB, (2) CoRhZrGa, and (3) CoRhZrIn, for spin up (A), (C), and (E), and spin down (B), (D), and
(F) calculated by generalized gradient approximation (GGA), (A and B) GGA + U (C and D),and mbj approximations (E and F)
LAZIZI ET AL. 7 of 10

F I G U R E 4 Band gap structure of CoRhZrAl for the spin up (A), and spin down (B) calculated by generalized gradient approximation (GGA)
(A and B) GGA + U (C and D), and mbj approximations (E and F)

F I G U R E 5 Band gap structure of CoRhZrSn for spin up (A), and spin down (B) calculated by generalized gradient approximation (GGA) (A and
B), GGA + U (C and D) and mbj approximation (E and F)
8 of 10 LAZIZI ET AL.

These low values of the half-metallic energy gaps reflect a relatively low thermal stability of these compounds. By considering the energy
produced by thermal change as:

3
E ¼ K B T ð2Þ
2

where KB is the Boltzmann constant, and T is the temperature.

The stable temperature range of the CoRhZrPb compound is T = 0 K for GGA approximation and T = 541 K for mbj approximation. There-
fore, the spintronic devices that are based on the CoRhZrPb compounds may not be stable at harsh temperatures.
The calculated band structure of CoRhZrB, CoRhZrIn, and CoRhZrGa by GGA, GGA + U, and mbj approximations were represented in
Figure 3. For the CoRhZrB, the results obtained by the GGA approximation show that there is no half-metallic behavior of the compound. The
spin up and the spin down structures show a conductive behavior with no energy gaps. However, the calculated band structure by using
GGA + U approximation shows a semiconductor behavior of the compound with indirect band gaps of Eg = 0.56 eV for the spin up and
Eg = 0.71 eV for the spin down. Moreover, a half-metallic behavior was observed by calculating the band electronic structure of this compound
using mbj approximation with a direct band gap of Eg = 0.61 eV and a half-metallic band gap of EHMg = 0 eV. This reflects the low thermal stabil-
ity of the compound.
Slightly similar behavior was observed for both CoRhZrGa and CoRhZrIn as shown in Figure 3. The calculated results of the GGA approxima-
tion show a conductive behavior for both up and down spin channels while the results calculated by both GGA + U and mbj methods showed a
relatively low thermal stability of half-metallic properties of the CoRhZrIn and CoRhZrGa. The calculated half-metallic band gaps calculated by the
mbj approximation are EHMg = 0.01 eV and EHMg = 0.05 eV, for the CoRhZrIn, and CoRhZrGa respectively.
In contrast to the previous compounds, the band electronic structure of CoRhZrAl calculated by GGA, GGA + U, and mbj approximations
shows a clear half-metallic behavior as illustrated in Figure 4. The corresponding values of the indirect band gaps calculated by GGA, GGA +-
U, and mbj methods are 0.32, 0.92, and 0.56 eV, respectively. In addition, we found that the values of the half-metallic gaps calculated by
the both GGA, an mbj methods are about 0.17 eV. Hence, the compound can maintain its half-metallic properties even at a temperature of
T = 1314 K.

F I G U R E 6 Band gap structure of CoRhZrSi for the spin up (A) and spin down (B) calculated by generalized gradient approximation (GGA)
(A and B), GGA + U (C and D), and mbj approximation (E and F)
LAZIZI ET AL. 9 of 10

F I G U R E 7 The total and the partial density of states of CORhZrPb (A and B), CoRhZrB (C and D), CoRhZrGa (E and F), CoRhZrIn (G and H),
CoRhZrAl (I and J), CpRhZrSn (K and L), and CoRhZrSi (M and N) compounds calculated both generalized gradient approximation (GGA) and mbj
approximations

The band electronic structure of CoRhZrSn alloys calculated by GGA, GGA + U and mbj approximations shows also a half-metallic behavior
with band gaps energy EgGGA = 0.33 eV, and EgGGA+U = 0.63 eV, Egmbj = 0.56 eV as shown in Figure 5. Also, the value of the half-metallic gap
calculated by the GGA, and mbj approaches is about 0.175 eV, and the corresponding stable temperature range is T = 1352 K.
A similar half-metallic behavior was observed in CoRhZrSi alloys as shown in Figure 6. The gap energy of the CoRhZrSi calculated by GGA
approximation is direct with value of 1.13 eV and indirect with value around 0.9 eV for both the mbj, and GGA + U approximation.
10 of 10 LAZIZI ET AL.

Moreover, the values of the half-metallic gaps obtained by GGA, GGA + U, and mbj approximations are 0.21, 0.29, and 0,37 eV, respectively.
These large values of both half-metallic and band gaps reflect high thermal stability of the half-metallic compound properties. Therefore, the com-
pound can maintain its half-metallic properties even at a temperature of T = 2860 K. This thermal range covers all biological and technological
applications and a large part of industrial and space applications.
The partial and the total density of states for all compounds were calculated by GGA, GGA + U, and mbj approximations as shown in
Figure 7. The obtained results confirm the half-metallic behavior of our compound, and the large gap energy of some compounds (CoRhZrAl,
CoRhZrSn, and CoRhZrSi). In addition, we can clearly observe that the main contribution of the magnetic moment of the compounds comes from
the contribution of the Co atoms with a small contribution of the Rh atoms and a negligible contribution of both Zr and Z atoms.

4 | C O N CL U S I O N

In this paper, we investigate the structural, electrical and magnetic properties of a new series of Quaternary Heusler compounds CoRhZrZ by
using the DFT calculation. All compounds are structurally stable at the ferromagnetic phase and show non nil magnetic moments ranging between
1 and 2 μB. In addition to that, the band electronic structure shows a large half-metallic band gap of CoRhZrSi (EHMg = 0.37 eV). Thus, a com-
pound can maintain its half-metallic properties up to a T = 2860 K. These results promise to develop spintronic systems based on this compound
which can operate in extreme thermal environments, such as those required by space applications or industrial sectors.

AUTHOR CONTRIBUTIONS
Mohamed Lazizi: Conceptualization; data curation; investigation; methodology. Mahfoud Mohamed: Data curation; resources; supervision; validation.
Mohamed Mokhtari: Investigation; project administration; supervision; writing – review and editing. Fethallah Dahmane: Validation; writing – original
draft; writing – review and editing. Rabah Khenata: Methodology; supervision; validation; visualization. Noureddine Zekri: Resources; supervision.

DATA AVAI LAB ILITY S TATEMENT

Due to the nature of this research, participants of this study did not agree for their data to be shared publicly, so supporting data is not available.

ORCID
Mohamed Mokhtari https://orcid.org/0000-0002-2014-1172

RE FE R ENC E S
[1] M. N. Baibich, J. M. Broto, A. Fert, F. N. Van Dau, F. Petroff, P. Etienne, G. Creuzet, A. Friederich, J. Chazelas, Phys. Rev. Lett. 1988, 61, 2472.
[2] G. Binasch, P. Grünberg, F. Saurenbach, W. Zinn, Phys. Rev. B 1989, 39, 4828.
[3] J. Puebla, J. Kim, K. Kondou, Y. Otani, Commun. Mater. 2020, 1, 1.
[4] M. Trassin, J. Phys. Condens. Matter 2015, 28, 033001.
[5] P. Barla, V. K. Joshi, S. Bhat, J. Comput. Electron. 2021, 20, 805.
[6] K. Wu, D. Tonini, S. Liang, R. Saha, V. K. Chugh, J.-P. Wang, ACS Appl. Mater. Interfaces 2022, 14, 9945.
[7] Z. Bai, Y. Liu, R. Kong, T. Nie, Y. Sun, H. Li, T. Sun, C. Pandey, Y. Wang, H. Zhang, Q. Song, G. Liu, M. Kraft, W. Zhao, X. Wu, L. Wen, ACS Appl. Mater.
Interfaces 2020, 12, 35895.
[8] T. Klein, W. Wang, L. Yu, K. Wu, K. L. M. Boylan, R. I. Vogel, A. P. N. Skubitz, J.-P. Wang, Biosens. Bioelectron. 2019, 126, 301.
[9] P. Li, L. Pan, Y. Hu, Y. Che, J. Hu, M. Pan, Q. Du, Y. Yu, K. Sun, X. Zhang, IEEE Trans. Magn. 2022, 1.
[10] S. Bhatti, R. Sbiaa, A. Hirohata, H. Ohno, S. Fukami, S. N. Piramanayagam, Mater. Today 2017, 20, 530.
[11] V. V. Marchenkov, N. I. Kourov, V. Y. Irkhin, Phys. Metals Metallogr. 2018, 119, 1321.
[12] M.-R. Li, M. Retuerto, Z. Deng, P. W. Stephens, M. Croft, Q. Huang, H. Wu, X. Deng, G. Kotliar, J. Sánchez-Benítez, J. Hadermann, D. Walker, M.
Greenblatt, Angew. Chem. Int Ed. 2015, 54, 12069.
[13] J. Wang, C. Zhang, H. Liu, R. McLaughlin, Y. Zhai, S. R. Vardeny, X. Liu, S. McGill, D. Semenov, H. Guo, R. Tsuchikawa, V. V. Deshpande, D. Sun, Z. V.
Vardeny, Nat. Commun. 2019, 10, 129.
[14] A. Singh, S. Voltan, K. Lahabi, J. Aarts, Phys. Rev. X 2015, 5, 021019.
[15] V. Asvini, G. Saravanan, R. K. Kalaiezhily, M. M. Raja, K. Ravichandran, AIP Conf. Proc. 2018, 1942, 130051.
[16] A. N. Andriotis, Z. G. Fthenakis, M. Menon, J. Phys. Condens. Matter 2015, 27, 052202.
[17] L. Pan, M. Ai, C. Huang, L. Yin, X. Liu, R. Zhang, S. Wang, Z. Jiang, X. Zhang, J.-J. Zou, W. Mi, Nat. Commun. 2020, 11, 418.
[18] D. C. Gupta, I. H. Bhat, Mater. Sci. Eng., B 2015, 193, 70.
[19] M. Shakil, H. Sadia, I. Zeba, S. S. A. Gillani, S. Ahmad, M. Zafar, Solid State Commun. 2021, 325, 114157.
[20] I. Elahi, W. Akbar, M. Zulfiqar, S. Nazir, J. Phys. Chem. Solids 2022, 164, 110616.

How to cite this article: M. Lazizi, M. Mohamed, M. Mokhtari, F. Dahmane, R. Khenata, N. Zekri, Int. J. Quantum Chem. 2022, e26999.
https://doi.org/10.1002/qua.26999