Abstract
The structural, electronic, and magnetic properties of the half-Heusler MTiSb (M = Fe, Co, Ni) compounds have been examined using the first-principles calculations with the full-potential linear augmented plane wave (FP-LAPW) method within the density functional theory. The electronic structures and magnetic properties of MTiSb (M = Fe, Co, Ni) are studied. It is found that the calculated lattice parameter is in good agreement with the theoretical values. Using the general gradient approximation (GGA), we observe that for the three compounds, the α phase is more stable than β and γ phases. CoTiSb is a semiconductor, NiTiSb is a metal, while the FeTiSb compound is a half-metallic, and the total magnetic moments are 0.00085, − 0.26074, and 0.99353 μ B, respectively, which is in agreement with the Slater–Pauling rule, Furthermore, the origin for the appearance of the half-metallic band gap in the FeTiSb compound was also discussed.
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Graf, T., Felser, C., Parkin, S.S.P.: Prog. Solid State Chem. 39, 1e50 (2011)
Heusler, F., Starck, W., Haupt, E.: Verh DPG 5, 220e3 (1903)
De-Groot, R.A., Mueller, F.M., van Engen, P.G., Buschow, K.H.J.: Phys. Rev. Lett. 50
Webster, P.J., Ziebeck, K.R.A., Town, S.L., Peak, M.S.: Philos. Mag. B 49, 295 (1984)
de Boeck, J., van Roy, W., Das, J., Motsnyi, V., Liu, Z., Lagae, L., Boeve, H., Dessein, K., Borghs, G.: Semicond. Sci. Technol., 17 (2002)
Galanakis, I.: Phys. Rev. B 71, 012413 (2005)
Jedema, F., Filip, A., Van Wees, B.: Electrical spin injection and accumulation at room temperature in an all-metal mesoscopic spin valve. Nature 410(6826), 345–348 (2001)
Song, W., Zhao, E., Meng, J., Wu, Z., et al.: Near compensated half-metal in Sr2NiOsO6. J. Chem. Phys. 130(11), 114707 (2009)
Ogawa, T., Shirai, M., Suzuki, N., Kitagawa, I.: First-principles calculations of electronic structures of diluted magnetic semiconductors (Ga, Mn)As. J. Magn. Magn. Mater. 196, 428–429 (1999)
Alijani, V., Winterlik, J., Fecher, G.H., Naghavi, S.S., Felser, C.: Qua-ternary half-metallic Heusler ferromagnets for spintronics applications. Phys. Rev. B 83(18), 184428 (2011)
Zhu, Z.H., Yan, X.H.: Half-metallic properties of perovskite BaCrO3 and BaCr0.5Ti0.5O3 superlattice: LSDA+u calculations. J. Appl. Phys. 106(1), 023713 (2009)
Bos, J.-W.G., Downie, R.A.: Half-heusler thermoelectrics: a complex class of materials. J. Phys. Condens. Matter 26, 433201 (2014)
Noor, N.A., Ali, S., Shaukat, A.: First principles study of half-metallic ferromagnetism in Cr-doped cdTe. J. Phys. Chem. Solids 72, 836 (2011)
Liu, Z.H., Zhang, M., Cui, Y.T., Zhou, Y.Q., Wang, W.H., Wu, G.H., Zhang, X.X., Xiao, G: Martensitic transformation and shape memory effect in ferromagnetic Heusler alloy Ni2FeGa. Appl. Phys. Lett. 82, 424 (2003)
Duan, C.G., Sabiryanov, I.F., Mei, W.N., Dowben, P.A., Jaswal, S.: Electronic, magnetic and transport properties of rare-earth monopnictides. J. Phys.: Cond. Matter. 19, 315220 (2007)
Hu, X.: Half-metallic antiferromagnet as a prospective material for spintronics. Adv. Mater. 24, 294–298 (2012)
Klimczuk, T., Wang, C.H., Gofryk, K., Ronning, F., Winterlik, J., Fecher, G.H., Griveau, J.C., Colineau, E., Felser, C., Thompson, J.D., Safarik, D.J., Cava, R.J.: Superconductivity in the Heusler family of intermetallics. Phys. Rev. B 85, 174505 (2012)
Ouardi, S., Fecher, G.H., Felser, C., Kübler, J.: Realization of spin gapless semiconductors: the Heusler compound Mn2CoAl. Phys. Rev. Lett. 110, 100401 (2013)
Chadov, S., Qi, X., Kuebler, J., Fecher, G.H., Felser, C., Zhang, S.C.: Nat. Mater. 9, 541 (2010)
Watanabe, K.: Magnetic properties of Clb-type Mn base compounds. Trans. Jpn. Inst. Met. 17, 220 (1976)
de Groot, R.A., Mueller, F.M., Engen, P.G.V., Buschow, K.H.J.: New class of materials: half-metallic ferromagnets. Phys. Rev. Lett. 50, 2024 (1983)
Helmholdt, R.B., de Groot, R., Mueller, F., van Engen, P., Buschow, K.: J. Magn. Magn. Mater. 43, 249 (1984)
Huang, W., Wang, X., Chen, X., Lu, W., Damewood, L., Fong, C.Y.: Structural and electronic properties of half-Heusler alloy PtXBi (with X = Mn, Fe, Co, Ni) calculated from first principles. J. Magn. Magn. Mater. 377, 252 (2015)
Li, G.N., Jin, Y.J.: First-principles study on the half-metallicity of half-Heusler alloys: XYZ (X=Mn, Ni, Y=Cr, Mn and Z=As, Sb). Chin. Phys. Lett. 26, 1071010 (2009)
Rozale, H., Amar, A., Lakdja, A., Moukadem, A., Chahed, A.: Half-metallicity in the half-Heusler RbSrC, RbSrSi and RbSrGe compounds. J. Magn. Magn. Mater. 336, 83 (2013)
Ahmad, M., Naeemullah, G., Khenata, R., Omran, S.B., Bouhemadou, A.: Structural, elastic, electronic, magnetic and optical properties of rbSrX (c, Si Murtaza Ge) half-Heusler compounds. J. Magn. Magn. Mater. 377, 204 (2015)
Blaha, P., Schwarz, K., Madsen, G., Kvasnicka, D., Luitz, J.: WIEN2K. In: Schwarz, K. (ed.) An augmented plane wave + local orbitals program for calculating crystal properties. Techn. Universit Wien, Austria (2001)
Wong, K.M., Alay-e-Abbas, S.M., Shaukat, A., Fang, Y., Lei, Y.: J. Appl. Phys. 113, 014304 (2013)
Wong, K.M., Alay-e-Abbas, S.M., Fang, Y., Shaukat, A., Lei, Y.: J. Appl. Phys. 114, 034901 (2013)
Perdew, J.P., Burke, S., Ernzerhof, M.: Phys. Rev. Lett. 77, 3865 (1996)
Muranghan, F.D.: Proc. Natl. Acad. Sci. U.S.A. 30, 244 (1944)
Webster, P.J., Ziebeck, K.R.A.: Landolt-Börnstein—Group III Condensed Matter, vol. 19C, pp 75–184. Springer, Berlin (1988)
Graf, T., Winterlik, J., Muchler, L., Fecher, G.H., Felser, C., Parkin, S.S.P.: In: Handbook of Magnetic Materials, vol. 21, chap. 1. Magnetic Heusler Compounds. https://doi.org/10.1016/B978-0-444-59593-5.00001-5
Ibrir, M., Lakel, S., Berri, S., Alleg, S., Bensalem, R.: Ab Initio Study of Structural, Electronic, Magnetic Alloys: XTisb (X= Co, Ni and Fe). In: Proceedings of the 4Th International Conference in Advances in Applied Physics and Materials Science (APMAS), 020046-1-020046-7 (2014)
Tobola, J., Pierre, J.: Electronic phase diagram of the XTZ (X= Fe, Co, Ni, T=Ti, V, Zr, Nb, Mn and Z=Sn, Sb) semi-Heusler compounds. J. Alloys Compd. 296, 243–252 (2000)
Murugeswari, R., Benial, A.M.F., Rajeswarapalanichamy, R.: J. Appl. Phys.
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Mokhtari, M., Dahmane, F., Zekri, L. et al. Ab Initio Investigation of Structural Stability and Electronic and Magnetic Properties of the Half-Heusler Alloys: MTiSb (M = Fe, Co, and Ni). J Supercond Nov Magn 31, 2991–2998 (2018). https://doi.org/10.1007/s10948-018-4568-0
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DOI: https://doi.org/10.1007/s10948-018-4568-0