Abstract
The ab initio investigations of Mx (M = Y, Zr, Nb)–Sc1-x–Sn diluted ternary alloys were calculated for x = 0.25, 0.125, and 0.0625 ratios in GGA and GGA + mBJ methods. Half-metallic band gaps were observed in the spin-up electron states. Only the spin-up electrons of the Nb0.25Sc0.75Sn alloy cut the Fermi energy level and reduced the spin polarization amount to 75.24%. Band gap values were also obtained in both GGA and GGA + mBJ methods. When the GGA + mBJ method was used, an increase was observed in the half-metallic characters of the alloys. Therefore, all the alloys were obtained as true half-metallic ferromagnetic materials. Total magnetic moment values were obtained as 4.00 μB/f.u. in all ratios of Y–Sc–Sn alloys. Since Y and Sc are in the same period, this result is expected for half-metallic alloys. While the total magnetic moment was 3.00 μB/f.u. for the 0.25 ratio in the Zr–Sc–Sn alloy, it was obtained as 3.50 μB/f.u. and 3.75 μB/f.u. for the 0.125 and 0.0625 ratios, respectively. While the total magnetic moment of the Nb0.25Sc0.75Sn alloy was obtained as 1.923 μB/f.u., the magnetic moment values increased to 3.00 μB/f.u. and 3.50 μB/f.u., respectively, when the amount of Sc increased. In short, considering both their electronic and magnetic properties, Mx (M = Y, Zr, Nb)-Sc1-x-Sn ternary alloys are quite suitable for spintronic applications.
Similar content being viewed by others
Data availability statement
This manuscript has no associated data or the data will not be deposited. [Authors’ comment: All the related are shown in tables and figures.]
References
A. Hirohata, K. Yamada, Y. Nakatani, I.L. Prejbeanu, B. Dieny, P. Pirro, B. Hillebrands, J. Magn. Mag. Mat. 509, 166711 (2020). https://doi.org/10.1016/j.jmmm.2020.166711
N. Alcheikh, S.B. Mbarek, H.M. Ouakad, M.I. Younis, Sensors and Actuators A 328, 112768 (2021). https://doi.org/10.1016/j.sna.2021.112768
Z. Zhang, L. Sang, J. Huang, W. Chen, L. Wang, Y. Takahashi, S. Mitani, Y. Koide, S. Koizumi, M. Lao, Carbon 170, 294 (2020). https://doi.org/10.1016/j.carbon.2020.08.049
E.M. Lee, Y. Ahn, J.Y. Son, J. All. Comp. 840, 155748 (2020). https://doi.org/10.1016/j.jallcom.2020.155748
M.C. Kao, H.Z. Chen, K.H. Chen, J.B. Shi, J.H. Weng, K.P. Chen, Thin Solid Films 697, 137816 (2020). https://doi.org/10.1016/j.tsf.2020.137816
H. Hwang, D.H. Yoon, I.H. Shin, I.S. Yoon, J.H. Kwack, O. Lee, Y.W. Park, B.K. Ju, Org. Electron. 84, 105755 (2020). https://doi.org/10.1016/j.orgel.2020.105755
R.K. Mondal, S. Adhikari, V. Chatterjee, S. Pal, Mat. Res. Bulletin 140, 111258 (2021). https://doi.org/10.1016/j.materresbull.2021.111258
Y. Sato, S.I. Gozu, T. Kita, S. Yamada, Physica E 12, 399 (2002). https://doi.org/10.1016/S1386-9477(01)00310-1
N. Gyanchandani, S. Pawar, P. Maheshwary, K. Nemade, Mat. Sci. Eng. B 261, 114772 (2020). https://doi.org/10.1016/j.mseb.2020.114772
R.A. de Groot, F.M. Mueller, P.G. van Engen, and K.H.J Buschow, Physical Review Letters, 50, 2024 (1983). https://doi.org/10.1103/PhysRevLett.50.2024
R.J. Caraballo-Vivas, J.C.G. Tedesco, N.R. Checca, N.M. Fortunato, J.N. Gonçalves, D.R. Sanchez, A.M.G. Carvalho, J.S. Amaral, M.S. Reis, Intermetallics 111, 106502 (2019). https://doi.org/10.1016/j.intermet.2019.106502
E.G. Özdemir, Z. Merdan, J. Mag. Magn. Mat. 514, 167198 (2020). https://doi.org/10.1016/j.jmmm.2020.167198
E.G. Özdemir, E. Eser, Z. Merdan, Chin. J. Phy. 56, 1551 (2018). https://doi.org/10.1016/j.cjph.2018.05.020
Y. Qian, H. Wu, D-C4N3: Physics Letters A 423, 127814 (2022). https://doi.org/10.1016/j.physleta.2021.127814
T. He, X. Zhang, L. Wang, Y. Liu, X. Dai, L. Wang, G. Liu, Materials Today Physics 17, 100360 (2021). https://doi.org/10.1016/j.mtphys.2021.100360
W. Yu, X. Cai, L. Zhang, B. Wang, Q. Wang, L. Lin, Z. Zhang, X. Wang, Comp. Mat. Sci. 171, 109215 (2020). https://doi.org/10.1016/j.commatsci.2019.109215
E.G. Özdemir, Z. Merdan, Physica E 133, 114790 (2021). https://doi.org/10.1016/j.physe.2021.114790
S. Gerivani, H.M. Moghaddam, J. Mag. Magn. Mat. 547, 168758 (2021). https://doi.org/10.1016/j.jmmm.2021.168758
Y.X. Deng, S.Z. Chen, Y. Zeng, Y. Feng, W.X. Zhou, L.M. Tang, K.Q. Chen, Org. Electron. 63, 310 (2018). https://doi.org/10.1016/j.orgel.2018.09.046
E.G. Özdemir, Z. Merdan, Mat. Res. Express 6, 086102 (2019). https://doi.org/10.1088/2053-1591/ab19fb
A. Rajendran, R. John, J. Crystal Growth 581, 126468 (2022). https://doi.org/10.1016/j.jcrysgro.2021.126468
A.R. Mishra, S. Pal, J. Sol. State Chem. 304, 122610 (2021). https://doi.org/10.1016/j.jssc.2021.122610
M.J. Alrahamneh, J.M. Khalifeh, A.A. Mousa, Physica B 581, 411941 (2020). https://doi.org/10.1016/j.physb.2019.411941
B. Saatçi, N. Şarlı, E.G. Özdemir, Z. Merdan, Phil. Mag. 101, 501 (2021). https://doi.org/10.1080/14786435.2020.1844330
M.V. Lyange, V.V. Sokolovskiy, S.V. Taskaev, D.Y. Karpenkov, A.V. Bogach, M.V. Zheleznyi, I.V. Shchetinin, V.V. Khovaylo, V.D. Buchelnikov, Intermetallics 102, 132 (2018). https://doi.org/10.1016/j.intermet.2018.09.008
E.G. Özdemir, Z. Merdan, Physica B 411841, 581 (2020). https://doi.org/10.1016/j.physb.2019.411841
J.P. Duan, J.M. Zhang, X.M. Wei, Y.H. Huang, Thin Solid Films 720, 138523 (2021). https://doi.org/10.1016/j.tsf.2021.138523
M.S. Abu-Jafar, R.T. Jaradat, A. Abu-Labdeh, R. Khenata, A.A. Mousa, Comp. Cond. Mat. 26, e00517 (2021). https://doi.org/10.1016/j.cocom.2020.e00517
G. Gökoğlu, H. Yıldırım, Comp. Mat. Sci. 50, 1212 (2011). https://doi.org/10.1016/j.commatsci.2010.11.027
D. Oudrane, I. Bourachid, H. Bouafia, B. Sahli, B. Abidri, D. Rached, Comp. Cond. Matter 26, e00537 (2021). https://doi.org/10.1016/j.cocom.2021.e00537
Y. Tian, Z. Ge, A. Sun, Z. Zhu, Q. Zhang, S. Lv, H. Li, Chem. Phys. Lett. 754, 137776 (2020). https://doi.org/10.1016/j.cplett.2020.137776
N. Zu, Q. Zhang, M. Zhang, J. Hao, X. Liu, R. Li, J. Solid State Chem. 303, 122521 (2021). https://doi.org/10.1016/j.jssc.2021.122521
R. Yadav, A. Srivastava, J.A. Abraham, R. Sharma, S.A. Dar, Mat. Sci. Eng. B 283, 115781 (2022). https://doi.org/10.1016/j.mseb.2022.115781
K.T. Chavan, S. Chandra, A. Kshirsagar, Mat. Today Com. 30, 103104 (2022). https://doi.org/10.1016/j.mtcomm.2021.103104
M.A. Ali, R. Ullah, S. Abdullah, M.A. Khan, G. Murtaza, A. Laref, N.A. Kattan, J. Solid State Chem. 293, 121823 (2021). https://doi.org/10.1016/j.jssc.2020.121823
L. Lin, L. Zhu, H. Tao, J. Huang, P. Wang, W. Yu, Z. Zhang, Solid State Com. 295, 32 (2019). https://doi.org/10.1016/j.ssc.2019.04.003
K. Kaur, S. Sharma, Solid State Comm. 325, 114172 (2021). https://doi.org/10.1016/j.ssc.2020.114172
A. Maftouh, R. Rami, L.B. Drissi, O. El Fatni, R. Ahl Laamara, Solid State Com. 339, 114482 (2021). https://doi.org/10.1016/j.ssc.2021.114482
E.G. Özdemir, S. Doğruer, Phil. Mag. (2022). https://doi.org/10.1080/14786435.2022.2086315
P. Blaha, K. Schwarz, G. K. H. Madsen, D. Hvasnicka, J. Luitz, K. Schwarz, WIEN2k, Techn. Univ. Wien, Austria, ISBN 3–9501031–1–2, 2001
F. Tran, P. Blaha, Phys. Rev. Lett. 102, 226401 (2009). https://doi.org/10.1103/PhysRevLett.102.226401
P. Blaha, K. Schwarz, F. Tran, R. Laskowski, G.K.H. Madsen, L.D. Marks, The J. Chem. Physics 152, 074101 (2020). https://doi.org/10.1063/1.5143061
D. Singh, Planes Waves (Kluwer Academic Publishers, Boston, Dortrecht, London, Pseudo-Potentials and the LAPW Method, 1994)
J.P. Perdew, K. Burke, Y. Wang, Phy. Rev. B 54, 16533–16539 (1996). (PMID:9985776)
J.P. Perdew, S. Burke, M. Ernzerhof, Phys. Rev. Let. 77, 3865 (1996). https://doi.org/10.1103/PhysRevLett.77.3865
F.D. Murnaghan, The Compressibility of Media under Extreme Pressures, Proceedings of the National Academy of Sciences, United States of America 1944
Author information
Authors and Affiliations
Contributions
I the undersigned declare that this manuscript is original, has not been published before, and is not currently being considered for publication elsewhere. I confirm that the manuscript has been read and approved by all named authors and that there are no other persons who satisfied the criteria for authorship but are not listed.
Corresponding author
Ethics declarations
Conflict of interest
The author declares that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Rights and permissions
Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
About this article
Cite this article
Özdemir, E.G. The half-metallic predictions of M (M = Y, Zr, Nb)–Sc–Sn diluted ternary alloys via GGA and GGA + mBJ. Eur. Phys. J. B 95, 129 (2022). https://doi.org/10.1140/epjb/s10051-022-00388-9
Received:
Accepted:
Published:
DOI: https://doi.org/10.1140/epjb/s10051-022-00388-9