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Journal of Superconductivity and Novel Magnetism

, Volume 31, Issue 8, pp 2617–2627 | Cite as

Ab Initio Study of Half-Heusler Compounds MnVZ (Z = P, As, Sb)

  • Rashid Ahmad
  • Nasir Mehmood
  • Sabira Bukhari
  • Waqas Nafees
  • Muhammad Arif
Original Paper

Abstract

Ab initio study of the half-Heusler compounds MnVZ (Z = P, As, Sb) is performed in the framework of Density Functional Theory (DFT). We have investigated their structural, elastic, mechanical, electronic, magnetic, and optical properties using the full potential linearly augmented plane wave (FP-LAPW) method. The compounds have stable structure with lattice constant in the range 4.90–5.75 Å. The correlation effects are incorporated by performing the GGA + U calculations. The compounds are ductile in nature as indicated by their elastic properties like Cauchy pressure (CP), Pugh’s and Poisson’s ratios. All the three compounds MnVZ (Z = P, As, Sb) are half-metals with small indirect band gaps in the spin-down channels of the values 0.74, 0.30, and 1.29 eV respectively at Γ −X symmetry points. These compounds possess relatively small total magnetic moments of about ≈ 1μB. The analysis of optical properties reveals that these compounds are more active at small and high energies and show negligible activity at intermediate energies.

Keywords

Half-Heusler compounds Half-metallic compounds Optical properties Ferromagnetic materials Magnetic properties 

References

  1. 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)ADSCrossRefGoogle Scholar
  2. 2.
    Baibich, M.N., Broto, J.M., Fert, A., Nguyen, V.D.F., Petroff, F., Etienne, P., Creuzet, G., Friederich, A., Chazelas, J.: Giant magnetoresistance of (001)Fe/(001)Cr magnetic superlattices. Phys. Rev. Lett. 61, 2472 (1983)ADSCrossRefGoogle Scholar
  3. 3.
    Schwarz, K.: CrO2 predicted as a half-metallic ferromagnet. J Phys. F Metal Phys. 16, L211 (1986)ADSCrossRefGoogle Scholar
  4. 4.
    Korotin, M., Anisimov, V.I., Khomskii, D.I., Sawatzky, G.A.: CrO2: a self-doped double exchange ferromagnet. Phys. Rev. Lett. 80, 4305 (1986)ADSCrossRefGoogle Scholar
  5. 5.
    Yanase, A., Siratori, K.: Band structure in the high temperature phase of Fe,3O4. J Phys. Soc. Japan 53, 312 (1986)ADSCrossRefGoogle Scholar
  6. 6.
    Ji, Y., Strijkers, G.J., Yang, F.Y., Chien, C.L., Byers, J.M., Anguelouch, A., Xiao, G., Gupta, A.: Determination of the spin polarization of half-Metallic CrO2 by point contact Andreev reflection. Phys. Rev. Lett. 86, 5585 (2001)ADSCrossRefGoogle Scholar
  7. 7.
    Guo, S.D., Liu, B.G.: Improved half-metallic ferromagnetism of transition-metal pnictides and chalcogenides calculated with a modified Becke-Johnson exchange potential. EPL (Europhysics Letters) 93, 47006 (2001)CrossRefGoogle Scholar
  8. 8.
    Sieberer, M., Redinger, J., Khmelevskyi, S., Mohn, P.: Ferromagnetism in tetrahedrally coordinated compounds of i/II-v elements: Ab initio calculations. Phys. Rev. B 73, 024404 (2006)ADSCrossRefGoogle Scholar
  9. 9.
    Wang, X.L.: Proposal for a new class of materials: spin gapless semiconductors. Phys. Rev. Lett. 100, 156404 (2008)ADSCrossRefGoogle Scholar
  10. 10.
    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)ADSCrossRefGoogle Scholar
  11. 11.
    Mehmood, N., Ahmad, R., Murtaza, G.: Ab Initio Investigations of Structural, Elastic, Mechanical, Electronic, Magnetic, and Optical Properties of Half-Heusler Compounds RhCrZ (Z = Si, Ge), Journal of Superconductivity and Novel Magnetism (2017)Google Scholar
  12. 12.
    Mehmood, N., Ahmad, R., Structural, Electronic: Structural, Electronic, Magnetic, and Optical Properties of Half-Heusler Alloys RuMnZ (Z = P, As): a First-Principle Study, Journal of Superconductivity and Novel Magnetism (2017)Google Scholar
  13. 13.
    Ahmad, R., Mehmood, N.: A First Principle Study of Half-Heusler Compounds CrTiZ (Z = P, As), Journal of Superconductivity and Novel Magnetism (2017)Google Scholar
  14. 14.
    Ahmad, R., Mehmood, N.: Structural, Electronic, Magnetic and Optical Investigations of Half-Heusler Compounds YZSb (Z = Cr, Mn): FP-LAPW Method, Journal of Superconductivity and Novel Magnetism (2017)Google Scholar
  15. 15.
    Roy-Montreuil, M., Deyris, B., Michel, A., Rouault, A., l’Heritier, P., Nylund, A., Senateur, J., Fruchart, R.: Proposal for a new class of materials: spin gapless semiconductors. Mater. Res. Bull 7, 813 (1972)CrossRefGoogle Scholar
  16. 16.
    Noda, Y., Shimada, M., Koizumi, M.: Proposal for a new class of materials: spin gapless semiconductors. Inorg. Chem. 23, 628 (1984)CrossRefGoogle Scholar
  17. 17.
    Singh, D.J., Nordström, L.: Planewaves, pseudopotentials and the LAPW Method. Springer, New York (2006)Google Scholar
  18. 18.
    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 (2001)Google Scholar
  19. 19.
    Perdew, J.P., Chevary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D., Fiolhais, C.: Atoms, molecules, Solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 46, 6671 (1992)ADSCrossRefGoogle Scholar
  20. 20.
    Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996)ADSCrossRefGoogle Scholar
  21. 21.
    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)ADSCrossRefGoogle Scholar
  22. 22.
    Pant, M.M., Rajagopal, A.K.: Theory of inhomogeneous magnetic electron gas. Solid State Commun. 10, 1157 (1972)ADSCrossRefGoogle Scholar
  23. 23.
    Born, M., Huang, K.: Dynamical Theory and Experiment, vol. I. Springer, Berlin (1982)Google Scholar
  24. 24.
    Wu, Z.J., Jun, X.E., Ping, Feng, L., Jian, M.X.J.: Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles. Phys. Rev. B 76(1), 054115 (2007)ADSGoogle Scholar
  25. 25.
    Peng, F., Han, L., Fu, H., Cheng, X.: First-principles calculations on elasticity and the thermodynamic properties of TaC under pressure. Phys. Status Solidi B 246, 1590 (2009)ADSCrossRefGoogle Scholar
  26. 26.
    Harrison, W.A.: Electronic structure and properties of solids, Electronic structure and properties of solids, Dover, New York (1989)Google Scholar
  27. 27.
    Zener, C.: Interaction between the d-shells in the transition metals. II. ferromagnetic compounds of manganese with Perovskite Structure. Phys. Rev. 82, 403 (1951)ADSCrossRefGoogle Scholar
  28. 28.
    Yang, Y., Lu, H., Yu, C., Chen, J.M.: First-principles calculations of mechanical properties of TiC and TiN. J. Alloys Compd. 485, 542 (2009)CrossRefGoogle Scholar
  29. 29.
    Gschneidner, K.R., Alan, P., Alexandra, M., James, Z., Zhehua, L., Thomas, H., David, C.L., Ye, C.H., Yiying, S., Aaron, K., Daivd, A: Family of ductile intermetallic compounds. Nat. Mater. 2, 587 (2003)CrossRefGoogle Scholar
  30. 30.
    Pettifor, D.G.: Theoretical predictions of structure and related properties of intermetallics. Mater. Sci. Technol. 8, 345 (1992)CrossRefGoogle Scholar
  31. 31.
    Pugh, S.F.: XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Lond. Edinb. Dublin Philos. Mag. J. Sci. 45, 823 (1954)CrossRefGoogle Scholar
  32. 32.
    Frantsevich, I.N., Voronov, F.F., Bokuta, S.A.: In elastic constants and elastic moduli of metals and insulators: a handbook Kiev: Naukova Dumka (1963)Google Scholar
  33. 33.
    Mayer, B., Anton, H., Bott, E., Methfessel, M., Sticht, J., Harris, J., Schmidt, P.C.: Ab-initio calculation of the elastic constants and thermal expansion coefficients of Laves phases. Intermetallics 11, 23 (2003)CrossRefGoogle Scholar
  34. 34.
    Galankis, I., Dederiches, P.H.: Half-metallic Alloys: Fundamentals and Applications. Springer, Berlin (2005)CrossRefGoogle Scholar
  35. 35.
    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)ADSCrossRefGoogle Scholar
  36. 36.
    Fox, A.M.: Optical Properties of Solids. Oxford University Press, Oxford (2001)Google Scholar
  37. 37.
    Wooten, F.: Optical Properties of Solids. Academic Press, Cambridge (1972)Google Scholar

Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2017

Authors and Affiliations

  • Rashid Ahmad
    • 1
  • Nasir Mehmood
    • 1
  • Sabira Bukhari
    • 1
  • Waqas Nafees
    • 1
  • Muhammad Arif
    • 1
  1. 1.Department of PhysicsKohat University of Science and TechnologyKohatPakistan

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