Abstract
Investigations of the electronic structure, elastic, magnetic, and optical properties of Fe2MnZ (Z = Si, Ge, and Sn) full Heusler alloys show mechanical stability with cubic symmetry in all three alloys. They are elastically anisotropic and Fe2MnSi is ductile whereas Fe2MnGe and Fe2MnSn are brittle in nature. The value of total magnetic moment is 3 \({\upmu }_{\mathrm {B}}\) for Fe2MnSi and Fe2MnGe at their equilibrium lattice constants and follows the Slater–Pauling curve. Fe2MnSn possess the largest magnetic moment among the three with a value of 5.73 \({\upmu }_{\mathrm {B}}\) at equilibrium lattice constant. Fe2MnSi shows half-metallic nature with 100% spin polarization for a wide range of lattice parameters and is useful for spintronics devices. Good optical properties over wide photon energies point to the possible use of these alloys as radiation shielding materials, optical filters, and photo-electronic devices.
Similar content being viewed by others
References
Fujii, S., Ishida, S., Asano, S.: A half-metallic band structure and Fe2MnZ (Z = Al, Si, P). J. Phys. Soc. Jpn. 64(1), 185–191 (1995)
Yin, M., Nash, P., Chen, S.: Enthalpies of formation of selected Fe2YZ Heusler compounds. Intermetallics 57, 34–40 (2015)
Gupta, D.C., Bhat, I.H.: Full-potential study of Fe2NiZ (Z \(=\) Al, Si, Ga, Ge). Mater. Chem. Phys. 146(3), 303–312 (2014)
Brown, P.J., Ziebeck, K.R.A., Huntley, J.M.: Magnetisation density in the Heusler alloy Fe2MnSi. J. Magn. Magn. Mater. 50(2), 169–177 (1985)
Sugihara, A., Mizukami, S., Yamada, Y., Koike, K., Miyazaki, T.: High perpendicular magnetic anisotropy in D022-Mn3 + xGe tetragonal Heusler alloy films. Appl. Phys. Lett. 104(13), 132404–132407 (2014)
Vinesh, A., Bhargava, H., Lakshmi, N., Venugopalan, K.: Magnetic anisotropy induced by high energy ball milling of Fe2MnAl. J. Appl. Phys. 105(7), 07A309 (2009)
Kumaran, J.T.T., Bansal, C.: A Mössbauer effect investigation of Fe hyperfine fields in Fe3−xMnxSi alloys. Solid State Commun. 69(7), 779–783 (1989)
Azar, S.M., Hamad, B.A., Khalifeh, J.M.: Structural, electronic and magnetic properties of Fe3−xMnxZ (Z \(=\) Al, Ge, Sb) Heusler alloys. J. Magn. Magn. Mater. 324(10), 1776–1785 (2012)
Sarkar, S., Bansal, C.: Disorder–order and structural phase transformations in nanocrystalline Fe3−xMnxGe alloys synthesized by mechanical alloying. J. Alloys Compd. 366(1–2), 107–119 (2004)
Hamaya, K., Itoh, H., Nakatsuka, O., Ueda, K., Yamamoto, K., Itakura, M., Taniyama, T., Ono, T., Miyao, M.: Ferromagnetism and electronic structures of nonstoichiometric Heusler-alloy Fe3−xMnxSi epilayers grown on Ge(111). Phys. Rev. Lett. 102(13), 137204–137207 (2009)
Sandalov, I., Zamkova, N., Zhandun, V., Tarasov, I., Varnakov, S., Yakovlev, I., Solovyov, L., Ovchinnikov, S.: Effect of electron correlations on the Fe3Si and \(\alpha \)-FeSi2 band structure and optical properties. Phys. Rev. B 92(20), 205129 (2015)
Sorokin, P.B., Avramov, P.V., Kvashnin, A.G., Kvashnin, D.G., Ovchinnikov, S.G., Fedorov, A.S.: Density functional study of \(\langle 110\rangle \)-oriented thin silicon nanowires. Phys. Rev. B 77(23), 235417 (2008)
Wang, S., Yu, J.: Magnetic behaviors of 3d transition metal-doped silicane: a first-principle study. Journal of Superconductivity and Novel Magnetism (2018)
Sun, M., Ren, Q., Zhao, Y., Chou, J.-P., Yu, J., Tang, W.: Electronic and magnetic properties of 4d series transition metal substituted graphene: a first-principles study. Carbon 120, 265–273 (2017)
Tang, W., Sun, M., Yu, J., Chou, J.-P.: Magnetism in non-metal atoms adsorbed graphene-like gallium nitride monolayers. Appl. Surf. Sci. 427, 609–612 (2018)
Sun, M., Ren, Q., Zhao, Y., Wang, S., Yu, J., Tang, W.: Magnetism in transition metal-substituted germanane: a search for room temperature spintronic devices. J. Appl. Phys. 119(14), 143904 (2016)
Sun, M., Tang, W., Ren, Q., Wang, S.-K., Yu, J., Du, Y.: A first-principles study of light non-metallic atom substituted blue phosphorene. Appl. Surf. Sci. 356, 110–114 (2015)
Sun, M., Tang, W., Ren, Q., Zhao, Y., Wang, S., Yu, J., Du, Y., Hao, Y.: Electronic and magnetic behaviors of graphene with 5d series transition metal atom substitutions: a first-principles study. Physica E: Low-dimensional Systems and Nanostructures 80, 142–148 (2016)
Sun, M., Wang, S., Du, Y., Yu, J., Tang, W.: Transition metal doped arsenene: a first-principles study. Appl. Surf. Sci. 389, 594–600 (2016)
Wang, S., Wang, J.: Spin and valley half-metal state in MoS2 monolayer. Phys. B Condens. Matter 458, 22–26 (2015)
Reshak, A.H.: Fe2MnSixGe1−x: influence thermoelectric properties of varying the germanium content. RSC Adv. 4(74), 39565–39571 (2014)
Bhat, T.M., Gupta, D.C.: Robust thermoelectric performance and high spin polarisation in CoMnTiAl and FeMnTiAl compounds. RSC Adv. 6(83), 80302–80309 (2016)
Shreder, E.I., Svyazhin, A.D., Fomina, K.A.: Optical properties of Fe2NiAl and Fe2MnAl Heusler alloys. Phys. Met. Metallogr. 113(2), 146–152 (2012)
Sharma, S., Pandey, S.K.: Effect of on-site Coulomb interaction (U) on the electronic and magnetic properties of Fe2MnSi, Fe2MnAl and Co2MnGe. J. Magn. Magn. Mater. 403, 1–7 (2016)
Zhang, L., Brück, E., Tegus, O., Buschow, K.H.J., De Boer, F.R.: The crystallization of amorphous Fe2MnGe powder prepared by ball milling. J. Alloys Compd. 352(1), 99–102 (2003)
Lakshmi, N., Jain, V., Venugopalan, K.: High energy ball milling study of Fe2MnSn Heusler alloy. AIP Conf. Proc. 1665(1), 130032 (2015)
Katsuyama, S., Kobayashi, T.: Effect of mechanical milling on thermoelectric properties of half-Heusler ZrNiSn0.98Sb0.02 intermetallic compound. Mater. Sci. Eng. B 166(1), 99–103 (2010)
Chandra, A.R., Jain, V., Jain, V.K., Jain, R., Lakshmi, N., Venugopalan, K.: Structural and magnetic properties of high energy Ball milled Co2FeAl0.5Si0.5 Heusler alloy. AIP Conf. Proc. 1832(1), 130019 (2017)
Jain, V.K., Jain, V., Lakshmi, N., Venugopalan, K.: First principle electronic structure of Co2FeAl (100) on GaAs (100) substrate. Quantum Matter 5(3), 319–321 (2016)
Ze-Jin, Y., Qing-He, G., Heng-Na, X., Ju-Xiang, S., Xian-Wei, W., Zhi-Jun, X.: Pressure-induced magnetic moment abnormal increase in Mn2FeAl and non-continuing decrease in Fe2MnAl via first principles. Sci. Rep. 7(1), 16522–16530 (2017)
Faleev, S.V., Ferrante, Y., Jeong, J., Samant, M.G., Jones, B., Parkin, S.S.: Heusler compounds with perpendicular magnetic anisotropy and large tunneling magnetoresistance. Phys. Rev. Mater. 1(2), 024402 (2017)
Faleev, S.V., Ferrante, Y., Jeong, J., Samant, M.G., Jones, B., Parkin, S.S.: Origin of the tetragonal ground state of heusler compounds. Phys. Rev. Appl. 7(3), 034022 (2017)
Faleev, S.V., Ferrante, Y., Jeong, J., Samant, M.G., Jones, B., Parkin, S.S.: Unified explanation of chemical ordering, the Slater-Pauling rule, and half-metallicity in full Heusler compounds. Phys. Rev. B 95(4), 045140 (2017)
Kurtulus, Y., Dronskowski, R., Samolyuk, G.D., Antropov, V.P.: Electronic structure and magnetic exchange coupling in ferromagnetic full Heusler alloys. Phys. Rev. B 71(1), 014425 (2005)
Yin, M., Nash, P.: The effect of a fourth element (Co, Cu, Fe, Pd) on the standard enthalpy of formation of the Heusler compound Ni2MnSn. J. Alloys Compd. 667, 184–190 (2016)
Galanakis, I., Dederichs, P.H., Papanikolaou, N.: Slater-Pauling behavior and origin of the half-metallicity of the full-Heusler alloys. Phys. Rev. B 66(17), 174429 (2002)
Blaha, P., Schwarz, K., Sorantin, P., Tricky, S.B.: Full-potential, linearized augmented plane wave programs for crystalline systems. Comput. Phys. Commun. 59(2), 399–415 (1990)
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996)
Inomata, K., Ikeda, N., Tezuka, N., Goto, R., Sugimoto, S., Wojcik, M., Jedryka, E.: Highly spin-polarized materials and devices for spintronics. Sci. Technol. Adv. Mater. 9(1), 014101 (2008)
Graf, T., Fecher, G.H., Barth, J., Winterlik, J., Felser, C.: Electronic structure and transport properties of the Heusler compound Co2TiAl. J. Phys. D. Appl. Phys. 42(8), 084003 (2009)
Umetsu, R.Y., Kobayashi, K., Kainuma, R., Yamaguchi, Y., Ohoyama, K., Sakuma, A., Ishida, K.: Powder neutron diffraction studies for the L21 phase of Co2YGa (Y \(=\) Ti, V, Cr, Mn and Fe). Heusler alloys J. Alloys Compd. 499(1), 1–6 (2010)
Belkhouane, M., Amari, S., Yakoubi, A., Tadjer, A., Méçabih, S., Murtaza, G., Khenata, R.: First-principles study of the electronic and magnetic properties of Fe2MnAl, Fe2MnSi and Fe2MnSi0.5Al0.5. J. Magn. Magn. Mater. 377, 211–214 (2015)
Mori, H., Odahara, Y., Shigyo, D., Yoshitake, T., Miyoshi, E.: Electronic band structure calculations on thin films of the L21 full Heusler alloys X2YSi (X, Y \(=\) Mn, Fe, and Co): toward spintronic materials. Thin Solid Films 520(15), 4979–4983 (2012)
Hongzhi, L., Zhiyong, Z., Li, M., Shifeng, X., Heyan, L., Jingping, Q., Yangxian, L., Guangheng, W.: Electronic structure and magnetic properties of Fe2YSi (Y \(=\) Cr, Mn, Fe, Co, Ni) Heusler alloys: a theoretical and experimental study. J. Phys. D. Appl. Phys. 40(22), 7121 (2007)
Hamad, B., Charifi, Z., Baaziz, H., Soyalp, F.: A DFT study of the electronic and magnetic properties of Fe2MnSi1−xGex alloys. J. Magn. Magn. Mater. 324(20), 3345–3350 (2012)
Zhang, L., Brück, E., Tegus, O., Buschow, K.J., De Boer, F.R.: The crystallographic phases and magnetic properties of Fe2MnSi1−xGex. Phys. B Condens. Matter 328(3-4), 295–301 (2003)
Rodríguez-Carvajal, J.: Recent advances in magnetic structure determination by neutron powder diffraction. Phys. B Condens. Matter 192(1–2), 55–69 (1993)
Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Luitz, J.: WIEN2k, an augmented-plane-wave local orbitals program for calculating crystal properties, Karlheinz Schwarz. Techn, Wien, Austria. ISBN 3-9501031-1-2 (2001)
Sun, Z., Li, S., Ahuja, R., Schneider, J. M.: Calculated elastic properties of M2AlC (M \(=\) Ti, V, Cr, Nb and Ta). Solid State Commun. 129(9), 589–592 (2004)
Jasiukiewicz, C., Karpus, V.: Debye temperature of cubic crystals. Solid State Commun. 128(5), 167–169 (2003)
Wachter, P., Filzmoser, M., Rebizant, J.: Electronic and elastic properties of the light actinide tellurides. Phys. B Condens. Matter 293(3), 199–223 (2001)
Mehl, M.J., Osburn, J.E., Papaconstantopoulos, D.A., Klein, B.M.: Structural properties of ordered high-melting-temperature intermetallic alloys from first-principles total-energy calculations. Phys. Rev. B 41(15), 10311 (1990)
Mehl, M.J.: Pressure dependence of the elastic moduli in aluminum-rich Al-Li compounds. Phys. Rev. B 47 (5), 2493 (1993)
Hill, R.: The elastic behaviour of a crystalline aggregate. Proc. Phys. Soc. Sect. A 65(5), 349 (1952)
Pettifor, D.G.: Theoretical predictions of structure and related properties of intermetallics. Mater. Sci. Technol. 8(4), 345–349 (1992)
Pugh, S.F.: XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. The London Edinburgh, and Dublin Philosophical Magazine and Journal of Science 45(367), 823–843 (1954)
Frantsevich, I., Voronov, F., Bokuta, S., Frantsevich, I.: Elastic constants and elastic moduli of metals and insulators handbook, pp. 60–180. Naukova Dumka, Kiev (1983)
Jain, R., Jain, V.K., Chandra, A.R., Jain, V., Lakshmi, N.: Study of the electronic structure, magnetic and elastic properties and half-metallic stability on variation of lattice constants for CoFeCrZ (Z= P, As, Sb) Heusler alloys. Journal of Superconductivity and Novel Magnetism, pp. 1–11 (2017)
Dresselhaus, M.S., Dresselhaus, M.S.: Optical properties of solids. In: Tauc, J. (ed.) Proceedings of the International School of Physics Enrico Fermi. Academic Press, New York (1966)
Sun, J., Wang, H.T., He, J., Tian, Y.: Ab initio investigations of optical properties of the high-pressure phases of ZnO. Phys. Rev. B 71(12), 125132 (2005)
Funding
This work is supported by UGC-DSA and DST-FIST schemes of the Department of Physics, Mohanlal Sukhadia University, Udaipur. Vivek Kumar Jain acknowledges the support from UGC-BSR fellowship scheme, and Aarti Rani Chandra is thankful for fellowship from SERB-DST EMR scheme.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Jain, V.K., Lakshmi, N., Jain, R. et al. Electronic Structure, Elastic, Magnetic, and Optical Properties of Fe2MnZ (Z = Si, Ge, and Sn) Full Heusler Alloys: First-Principle Calculations. J Supercond Nov Magn 32, 739–749 (2019). https://doi.org/10.1007/s10948-018-4751-3
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10948-018-4751-3