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Structural, Electronic, Magnetic, and Optical Properties of Half-Heusler Alloys RuMnZ (Z = P, As): a First-Principle Study

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Abstract

Half-Heusler alloys RuMnZ (Z = P, As ) are studied in the framework of Density Functional Theory (DFT). Structural, electronic, magnetic, and optical properties are calculated and analyzed using the WIEN2k simulation code. All the calculations are done using the full potential linearized augmented plane wave (FP-LAPW) method. Equilibrium lattice parameters are found to be in the range 5.5–5.6 Å. Band gaps of the compounds and density of states (DoS) analysis reveal that the minority spin-down states are semi-conducting while the majority spin-up states are conducting confirming the half-metallic nature of the compounds. Hence, at Fermi level, states are 100 % polarized. The value of the total magnetic moment is found to be 2, i.e., MTot = 2μ B. Several optical properties, including dielectric function, reflectivity, refractive index, conductivity, and absorption coefficient are calculated as well. It is revealed from the imaginary part of the dielectric function that the compounds are optically metallic.

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References

  1. 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)

    Article  ADS  Google Scholar 

  2. de Groot, R.A., Mueller, F.M., Engen, P.G.V., Buschow, K.H.J.: Recent developments in half-metallic magnetism. J. Magn. Magn. Mater. 54, 1377 (1986)

    Article  ADS  Google Scholar 

  3. Shwarz, K.: CrO2 predicted as a half-metallic ferromagnet. J. Phys. F Metal Phys. 16, L211 (1986)

    Article  ADS  Google Scholar 

  4. Martar, S., Demazeau, G., Sticht, J., Eyert, V., Kübler, J.: Etude de la structure électronique et magnétique de CrO2. J. Phys. I France 2, 315 (1992)

    Article  Google Scholar 

  5. Sattar, M.A., Rashid, M., Hashmi, M.R., Ahmad, S.A., Imran, M., Hussain, F.: Etude de la structure électronique et magnétique de CrO2. J. Phys. I France 2, 315 (1992)

    Article  Google Scholar 

  6. Huang, W., Wang, X., Chen, X., Lu, W., Damewood, L., Fong, C.Y.: Structural and electronic properties of half-Heusler alloys PtXBi (with X = Mn, Fe ,Co, Ni) calculated from first principles. J. Magn. Magn. Mater. 377, 252 (2015)

    Article  ADS  Google Scholar 

  7. Ahmad, M., Naeemullah, G., Murtaza, R., Khenata, S.B., Omran, A.: Bouhemadou, structural, elastic, electronic, magnetic and optical properties of RbSrX (C, Si, Ge) half-Heusler compounds. J. Magn. Magn. Mater. 377, 204 (2015)

    Article  ADS  Google Scholar 

  8. Sattar, M.A., Rashid, M., Hashmi, M.R., Ahmad, S.A., Imran, M., Hussain, F.: Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds. Sci. Rep. 6, 22778 (2016)

    Article  Google Scholar 

  9. Sattar, M.A., Rashid, M., Hashmi, M.R., Ahmad, S.A., Imran, M., Hussain, F.: Half-heusler compounds with a 1 eV (1.7 eV) direct band gap, lattice-matched to GaAs (Si), for solar cell application: A first-principles study. Phys. Status Solidi B 253, 253 (2016)

    Google Scholar 

  10. Galanakis, I., Mavropoulos, P.: Zinc-blende compounds of transition elements with N, P, As, Sb, S, Se, and Te as half-metallic systems. Phys. Rev. B 67, 104417(1) (2003)

    Article  ADS  Google Scholar 

  11. Galanakis, I., Mavropoulos, P.: First-principles study of half-metallic ferromagnetism in Zn1−x CrSe. J. Magn. Magn. Mater. 321, 198 (2009)

    Article  ADS  Google Scholar 

  12. Kobayashi, K.I., Kimura, T., Sawada, H., Terakura, K., Tokura, Y.: Room-temperature magnetoresistance in an oxide material with an ordered double-perovskite structure. Nature 95, 677 (1998)

    Article  ADS  Google Scholar 

  13. Zhu, Z.H., Yan, X.H.: Half-metallic properties of perovskite BaCro3 and Bacr0.5Ti0.5O3 superlattice: LSDA+u calculations. J. Appl. Phys. 106, 023713(1) (2009)

    ADS  Google Scholar 

  14. Soeya, S., Hayakawa, J., Takahashi, H., Ito, K., Yamamoto, C., Kida, A., Asano, H., Matsui, M.: Development of half-metallic ultrathin Fe3O4 films for spin-transport devices. Appl. Phys. Lett. 95, 677 (1998)

    Google Scholar 

  15. Dho, J., Ki, S., Gubkin, A.F., Park, J.M.S., Sherstobitova, E.A.: A neutron diffraction study of half-metallic ferromagnet nanorods. J. Phys. Chem. Solids 150, 86 (2010)

    Google Scholar 

  16. Kronik, L., Jain, M., Chelikowsky, J.R.: Electronic structure and spin polarization of MnxGa1−xN. Phys. Rev B 66, 041203 (2002)

    Article  ADS  Google Scholar 

  17. Noor, N.A., Ali, S., Shaukat, A.: First principles study of half-metallic ferromagnetism in Cr-doped CdTe. J. Phys. Chem. Solids 72, 841 (2011)

    Article  ADS  Google Scholar 

  18. Nourmohammadi, A., Abolhasani, M.R.: First-principle study of full Heusler using {PBE0} hybrid functional. Solid State Commun. 150, 1501 (2010)

    Article  ADS  Google Scholar 

  19. Wang, W.Z., Wei, X.P.: Half-metallic antiferromagnetic in Mn2ZnCa. Comput. Mater. Sci. 50, 2253 (2011)

    Article  Google Scholar 

  20. Nourmohammadi, A., Abolhasani, M.R.: Tunneling between ferromagnetic films. Phys. Lett. A 54, 225 (1975)

    Article  Google Scholar 

  21. Ohno, H.: Making nonmagnetic semiconductors ferromagnetic. Science 281, 951 (1998)

    Article  ADS  Google Scholar 

  22. Jimbo, M., Hirano, S., Meguro, K., Tsunashima, S., Uchiyama, S.: Giant magnetoresistance with low saturation field in ni 14 Fe 13 Co 73 / Cu multilayers. Jpn. J. Appl. Phys. 33, L850 (1994)

    Article  ADS  Google Scholar 

  23. Oppeneer, P.M., Antonov, V.N., Yaresko, A.N., Perlov, A. Ya., Kraft, T., Eschrig, H.: First-principles theory and predictions of the Kerr effect. J. Magn. Soc. Jpn 20, S147 (1996)

    Article  Google Scholar 

  24. Ma, J., Hegde, V.I., Munira, K., Xie, Y., Keshavarz, S., Mildebrath, D.T., Wolverton, C., Ghosh, A.W., Butler, W.H.: Computational investigation of half-Heusler compounds for spintronics applications. Phys. Rev. B 95, 024411 (2017)

    Article  ADS  Google Scholar 

  25. 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. Universität Wien, Austria, Wien, Austria (2001)

  26. Singh, D.J., Nordström, L.: Planewaves, Pseudopotentials, and the LAPW Method. Springer, New York (2006)

    Google Scholar 

  27. Perdew, J.P., Chevary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J., Fiolhais, C.: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 46, 6671 (1992)

    Article  ADS  Google Scholar 

  28. Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  29. Barth, U.V., Hedin, L.: A local exchange-correlation potential for the spin polarized case. i. J. Phys. C Solid State Phys. 5, 1629 (1972)

    Article  ADS  Google Scholar 

  30. Pant, M.M., Rajagopal, A.K.: Theory of inhomogeneous magnetic electron gas. Solid State Commun. 10, 1157 (1972)

    Article  ADS  Google Scholar 

  31. Galankis, I., Dederiches, P.H.: Half-Metallic Alloys: Fundamentals and Applications. Springer, Berlin (2005)

    Book  Google Scholar 

  32. 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, 174429 (2002)

    Article  ADS  Google Scholar 

  33. Fox, A.M.: Optical Properties of Solids. Oxford University Press, New York (2001)

    Google Scholar 

  34. Wooten, F.: Optical Properties of Solids. Academic Press, New York (1972)

    Google Scholar 

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Authors and Affiliations

  1. Department of Physics, Kohat University of Science and Technology, Kohat, 26000, Khyber Pakhtunkhwa, Pakistan

    Nasir Mehmood & Rashid Ahmad

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  1. Nasir Mehmood
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  2. Rashid Ahmad
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Mehmood, N., Ahmad, R. Structural, Electronic, Magnetic, and Optical Properties of Half-Heusler Alloys RuMnZ (Z = P, As): a First-Principle Study. J Supercond Nov Magn 31, 233–239 (2018). https://doi.org/10.1007/s10948-017-4196-0

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  • DOI: https://doi.org/10.1007/s10948-017-4196-0

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