Abstract
Laves-phase (C15) binary intermetallics RFe2 (R = Eu, Gd and Tb) are studied using various potentials in the domain of density functional theory (DFT). These intermetallics are highly correlated electron systems, and the hybrid functional is found to be an effective tool for properly studying these systems. The calculated structural parameters are in close agreement with the experimental values. A decrease in the lattice constants is observed sequentially in the order Eu → Gd → Tb due to the lanthanide shielding effect. The electronic band profiles demonstrate that all these compounds are metallic. The electrical resistivity values confirm the DFT band profiles and reveal that these intermetallics are good conductors. The calculated elastic properties reveal the incompressible and ductile nature of the compounds. The optimized energies in different magnetic phases by DFT and magnetic susceptibility by post-DFT calculations demonstrate the ferromagnetic nature of these intermetallics. Based on these physical properties, the compounds can be considered as candidates for spintronic devices.
Similar content being viewed by others
Data availability
The raw/processed data required to reproduce these findings cannot be shared at this time due to legal or ethical reasons.
References
Jiles, D.C.: Recent advances and future directions in magnetic materials. Acta. Mater. 51, 5907–5939 (2003). https://doi.org/10.1016/j.actamat.2003.08.011
Russelll, M.: Ductility in intermetallic compound. Adv. Eng. Mater. 5, 629–639 (2003). https://doi.org/10.1002/adem.200310074
Gogotsi, Y., Nikitin, A., Ye, H., Zhou, W., Fischer, J.E., Yi, B., Foley, H.C., Barsoum, M.W.: Nanoporous carbide-derived carbon with tunable pore size. Nat. Mater. 2, 591–594 (2003). https://doi.org/10.1038/nmat957
Zhang, Z., Russell, A.M., Biner, S.B., Gschneidner, J., Lo, C.C.H.: Fracture toughness of polycrystalline YCu, DyCu, and YAg. Intermetalics 13(5), 559–564 (2005)
Lomenick, T.F., Bradshaw, R.L.: Deformation of rock salt in openings mined for the disposal of radioactive wastes. Rock. Mech. 1(1), 5–29 (1969). https://doi.org/10.1007/bf01247355
Pecharsky, V.K., Gschneidner, K.A., Jr.: Magneto caloric effect and magnetic refrigeration. J. Mag. Mag. Mater. 200, 44–56 (1999). https://doi.org/10.1016/S0304-8853(99)00397-2
Bruck, E.: Developments in magneto caloric refrigeration. J. Appl. Phys. 38, 381–391 (2005). https://doi.org/10.1088/0022-3727/38/23/R01
Pecharsky, V.K., Holm, A.P., Gschneidne, J.K.A., Rink, R.: Massive magnetic-field induced structural transformation in Gd5Ge4 and the nature of the giant magneto caloric effect. Phys. Rev. Lett. 91, 197204–197208 (2003). https://doi.org/10.1103/PhysRevLett.91.072304
Gschneidner, J.K.A.: The fruition of 4f discovery, the interplay of basic and applied research. J. Alloys. Comp. 344, 356–361 (2002). https://doi.org/10.1016/S0925-8388(02)00385-7
Rahaman, Z., Rahman, A.: Investigation on the physical properties of two laves phase compounds by HRh2 (H = Ca and La): A DFT study. Int. J. Mod. Phys. B 32, 1–16 (2018). https://doi.org/10.1142/S0217979218501497
Buckingham, A.R.: Modifying the magnetic properties of laves phase intermetallic multilayers and films by nano-patterning and ion implantation. University of Southampton, UK (2010)
Naubauer, D., Pronin, A.V., Zapf, S., Merz, J., Jevan, H.S., Jiao, W.H., Gegenwart, P., Cao, G.H., Dressel, M.: Optical properties of superconducting EuFe2 (As1-xPx)2. Phys Status Solidi B (2016). https://doi.org/10.1002/pssb.201600148
Ren, Z., Tao, Q., Jiang, S., Feng, C., Wang, C., Dai, J., Cao, G., Xu, Z.: Superconductivity induced by phosphorus doping and its coexistencewith ferromagnetism in EuFe2(As0.7P0.3)2. Phys Rev Lett (2009). https://doi.org/10.1103/PhysRevLett.102.137002
Melalfy, G., Shabara, R.M., Aly, S.H., Yehia, S.H.: First principles study of magnetic, electronic, elastic and thermal properties of GdFe2. Comput. Cond. Mater. 5, 24–29 (2015). https://doi.org/10.1016/j.cocom.2015.10.001
Bentouaf, A., Mabsout, R., Rached, H., Amari, S., Reshak, A.H., Aissa, B.: Theoretical investigation of the structural, electronic, magnetic and elastic properties of binary cubic C15-Laves phases TbX2(X = Co and Fe). J. Alloys. Comp. 689, 885–893 (2016). https://doi.org/10.1016/j.jallcom.2016.08.046
Chelvane, J.A., Kasiviswanathan, S., Rao, M.V., Markandeyulu, G.: Magnetic properties of ball-milled TbFe2 and TbFe2B. Bull Mater Sci 27, 169–173 (2004)
Gao, T., Qi, N., Zhang, Y., Zhou, T.: Magnetic properties and large magnetocaloric effect in Laves phase metallic compound. J. Phys Conf. series. (2014). https://doi.org/10.1088/1742-6596/568/4/042006
Murtaza, A., Yang, S., Zhou, C., Song, X.: Influence of Tb on easy Magnetization direction and magnetostriction of Ferromagnetic Laves Phase GdFe2 compounds. Chin. Phys. B (2016). https://doi.org/10.1088/1674-1056/25/9/096107
Liu, C.T., Zhu, J.H., Brady, M.P., McKamey, C.G., Pike, L.M.: Physical metallurgy and mechanical properties of transition-metal Laves phase alloys. Intermetallics 8, 1119–1129 (2008). https://doi.org/10.1016/S0966-9795(00)00109-6
Blaha, P., Schwarz, K., Tran, F., Laskowski, R., Madsen, G.K.H., Marks, L.D.: WIEN2k: an augmented plane waves plus local orbitals program for calculating the properties of solid. J. Chem. Phys. (2020). https://doi.org/10.1063/1.5143061@jcp.2020.ESS2020
Kohn, W., Sham, L.J.: Self-consistent equation including exchange and correlation effect. Phys. Rev. 140, A1133–A1138 (1965). https://doi.org/10.1103/PhysRev.140.A1133
Perdew, J.P., Bruke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996). https://doi.org/10.1103/PhysRevLett.77.3865
Anisimov, V.I., Solovyev, I.V., Korotin, M.A., Czyzyk, M.T., Sawatzky, G.A.: Density-functional theory and NiO Photoemission spectra. Phys Rev B (1993). https://doi.org/10.1103/PhysRevB.48.16929
Petukhov, A.G., Mazin, I.I.: Correlated metal and the LDA+U method. Phys. Rev. B 67, 153106 (2003). https://doi.org/10.1103/PhysRevB.67.153106
Anisimov, V.I., Gunnarsson, O.: Density-functional calculation of effective Coulomb interaction in metals. Phys Rev B (1991). https://doi.org/10.1103/PhysRevB.43.7570
Novak, P., Kunes, J., Chaput, L., Pickett, W.E.: Exact exchange for correlated electrons. Phys. Stat. Sol. B. 243, 563–572 (2006). https://doi.org/10.1002/pssb.200541371
Charpin, T.: A package for calculating elastic tensors of cubic phase using WIEN (Laboratory of Geometrix F-75252 Paris, France, 2001)
Madsen, G.K.H., Singh, D.J.: BoltzTrap. A code for calculating band-structure dependent quantities. Comput. Phys. Commun. 175, 67–71 (2006)
Birch, F.: Finite elastic strain of cubic crystals. Phys. Rev. 71(11), 809–824 (1947)
Taylor, K.N.R.: Intermetallic rare-earth compounds. Adv. Phys. 2, 551–660 (1970). https://doi.org/10.1080/00018737100101311
Villars, P.: Pearson’s Handbook of Crystallografic data for Intermetallic phases, Material park ASM international (1997)
Mansey, R.C., Raynor, G.V., Harris, I.R.: Rare-earth intermediate phases VI Pseudo-binary systems between cubic laves phases formed by rare-earth metals with iron, cobalt, nickle, aluminium and rhodium. J. Less Common Mater 14(3), 337–347 (1968)
Buschow, J., Van Stappler, R.P.: Magnetic properties of some cubic rare-earth-iron compounds of the type RFe2 and RxY1−xFe2. J. Appl. Phys. 41(10), 4066–4069 (1970). https://doi.org/10.1063/1.1658412
Ahmadzai, Y., Soti, V., Ravan, B.A.: DFT calculation on theelectronic structure of GdM2 (M = Fe, Co and Ni) intermetallic compound. Adv. Studies theor. Phys. 3, 265–271 (2009)
Zegaoh, B., Benkhettou, N., Rached, D., Reshak, A.H., Benalia, S.: Electronic structure of GdX2 (X = Fe, Co and Ni) intermetallic compounds studied by the GGA + U method. Comput. Mater. Sci. 84, 172–177 (2014). https://doi.org/10.1016/j.commatsci.2014.02.005
Huanga, J., Zhonga, H., Xiaa, X., Hea, W., Zhua, J., Denga, J., Zhuang, Y.: Phase equilibrium of the Gd–Fe–Co system at 873 K. J. Alloys. Compd. 471, 74–77 (2009). https://doi.org/10.1016/j.jallcom.2008.03.065
Duan, Y.H., Sun, Y., Peng, M.J., Guo, Z.Z.: First principles investigation of the binary intermetallics in Pb-Mg-Al alloy: stability, elastic properties and electronic structure. Sol. State. Sci. 13, 455–459 (2011)
Daouda, S., Loucif, K., Bioud, N., Lebgaa, N.: First-principles study of structural, elastic and mechanical properties of zinc-blende boron nitride (B3-BN). Acta Physica Polonica A 122, 109–115 (2012)
Yakoubi, A., Baraka, O., Bouhafs, B.: Structural and electronic properties of the laves phase based on rare earth type BaM2 (M= Rh, Pd, Pt). Results Phys. 2, 58–65 (2012). https://doi.org/10.1016/j.rinp.2012.06.001
Verma, J.K.D., Nag, B.D.: On the elastic moduli of a crystal and voigt and reuss relations. J. Phys. Soc. Japan 20(4), 635–636 (2007). https://doi.org/10.1143/JPSJ.20.635
Hill, R.: The elastic behaviour of a crystalline aggregate. Proc Phys Soc A 65(5), 349–354 (1952)
Pugh, S.F.: XCII Relations between the elastic moduli and the plastic properties of polycrystalline pure metals, London Edinburgh Dublin Philos. Mag J. Sci 45(367), 823–843 (1954)
Frantsevich, I. N., Voronov F. F., and. Bakuta, S. A.: Handbook on Elastic Constants and Moduli of Elasticity for Metals and Nonmetals, Naukova Dumka Kiev (1982)
Pettifor, D.G.: Theoretical predictions of structure and related properties of intermetallics. Mater. Sci. Technol. 8(4), 345–349 (1992). https://doi.org/10.1179/mst.1992.8.4.345
Kleinman, L.: Deformation potentials in silicon. I uniaxial strain. Phys. Rev. 128(6), 2614–2621 (1962)
Mogulkoc, Y., Ciftci, Y. O., Kabak, M., Colakoglu, K.: First-principles study of structural, elastic and electronic properties of NdTe2 and TlNdTe2, Sci. J (CSJ), 34 (3), 12–28 (2013). https://doi.org/10.17776/CSJ.28334
Bannikov, V.V., Shein, I.R., Ivanovskii, A.L.: Elastic and electronic properties of hexagonal rhenium sub-nitrides Re3N and Re2N in comparison with hcp-Re and wurtzite-like rhenium mononitride ReN. Phys Status Solidi (b) 248(6), 1369–1374 (2011)
Li, X., Zhao, J., Xu, J.: Mechanical properties of bcc Fe-Cr alloys by first-principles simulations. Front. Phys. 7(3), 360–365 (2012). https://doi.org/10.1007/s11467-011-0193-0
Jamal, M., Asadabadi, S.J., Ahmad, I., Aliabad, H.A.R.: Elastic constants of cubic crystals. Comput. Mater. Sci. 95, 592–599 (2014). https://doi.org/10.1016/j.commatsci.2014.08.027
Gupta, D.C., Singh, S.K.: Structural phase transition, elastic and electronic properties of TmSb and YbSb: A LSDA+ U study under pressure. J. Alloys Compd. 515, 26–31 (2012). https://doi.org/10.1016/j.jallcom.2011.09.098
Vaitheeswaran, G., Kanchana, V., Heathman, S., Idiri, M., Bihan, T.L., Svane, A., Delin, A., Johansson, B.: Elastic constants and high-pressure structural transitions in lanthanum monochalcogenides from experiment and theory. Phys. Rev. B (2007). https://doi.org/10.1103/PhysRevB.75.184108
Liua, X.B., Altounian, Z.: Exchange interaction in GdT2 (T = Fe Co, Ni) from first-principles. J Appl Phys (2010). https://doi.org/10.1063/1.3365594
Stearns, M. B.: “Numerical data and functional relationships in science and technology, H. P. J. Wijn, Landoilt-bornstein New series Group 3(19), Springer. Berlin (1986).
Saini, S.M., Singh, N., Nautiyal, T., Auluck, S.: Comparative study of optical and magneto -optical properties of GdFe2 and GdCo2. J Phys Condens Mater (2007). https://doi.org/10.1088/0953-8984/19/17/176203
Blundell, S.: Magnetism in condensed matter. Oxford University Press, New York (2001)
Funding
The authors have not disclosed any funding.
Author information
Authors and Affiliations
Corresponding author
Ethics declarations
Conflict of interest
The authors declare that they have no conflict of interest.
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
About this article
Cite this article
Ghafoor, N., Ali, Z., Mehmood, S. et al. Electronic structure, elastic and magnetic properties of the binary intermetallics RFe2 (R = Eu, Gd and Tb). J Comput Electron 21, 561–570 (2022). https://doi.org/10.1007/s10825-022-01877-x
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10825-022-01877-x