Skip to main content
SpringerLink
Log in

A First Principle Study of Half-Heusler Compounds CrTiZ (Z = P, As)

  • Original Paper
  • Published:
Journal of Superconductivity and Novel Magnetism Aims and scope Submit manuscript

Abstract

Half-Heusler compounds CrTiZ (Z = P, As) are studied in the framework of Density Functional Theory (DFT). Structural, mechanical, elastic, electronic, magnetic, and optical properties are derived using first principles. The full-potential linearized augmented plane wave (FP-LAPW) method is used for these investigations as implemented in the WIEN2k simulation package. We have found that the equilibrium lattice parameters are in the range 5.5–5.9 Å. Small band gaps of 0.5–0.6 eV in the minority spin-down states are observed. On the other hand, in the majority spin-up states, there is no band gap. Hence, the compounds are of half-metallic nature, having 100 % polarization at Fermi level. Comparatively, a higher total magnetic moment of ∼ 3μ B is found for both the compounds. Furthermore, optical properties are derived using dielectric function. Reflectivity, refractive index, conductivity and absorption coefficient are calculated. It is revealed from the imaginary part of the dielectric function that the compounds are optically metallic.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5

Similar content being viewed by others

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. Boeck, J.D., Roy, W.V., Motsnyi, V., Liu, Z., Dessein, K., Borghs, G.: Hybrid epitaxial structures for spintronics. Thin Solid Films 412, 3 (2002)

    Article  Google Scholar 

  3. 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 

  4. Huang, W., Wang, X., Chen, X., Lu, W., Fong, L., Damewood, C.Y.: Structural and electronic properties of half-Heusler alloy PdMnBi calculated from first principles. Mater. Chem. Phys. 148, 32 (2014)

    Article  Google Scholar 

  5. Li, G.N., Jin, Y.J.: First-principles study on the half-metallicity of half-heusler alloys: XYZ (X=Mn, Ni; Y=Cr, Mn; Z=As, Sb). Chin. Phys. Lett. 26, 1071010 (2009)

    Google Scholar 

  6. 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)

    Article  ADS  Google Scholar 

  7. Ahmad, M., Naeemullah, G., Khenata, R., Omran, S.B., Bouhemadou, A.: Murtaza 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. Missoum, A., Seddik, T., Murtaza, G., Khenata, R., Bouhemadou, A., Al-Douri, Y., Abdiche, A., Meradji, H., Baltache, H.: Ab initio study of the structural and optoelectronic properties of the half-Heusler CoCrZ (Z = Al, Ga). Can. J. Phys. 92, 1105 (2014)

    Article  ADS  Google Scholar 

  9. Ameri, M., Touia, A., Khenata, R., Al-Douri, Y., Baltache, H.: Structural and optoelectronic properties of NiTiX and CoVX (X=Sb and Sn) half-Heusler compounds: An ab initio study. Optik 124, 570 (2013)

    Article  ADS  Google Scholar 

  10. 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). J. Supercond. Novel Magn., 1 (2017)

  11. 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, Technical Universität Wien, Wien, Austria (2001)

    Google Scholar 

  12. Singh, D.J., Nordström, L.: Planewaves, pseudopotentials, and the LAPW method. Springer, New York, NY (2006)

    Google Scholar 

  13. 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)

    Article  ADS  Google Scholar 

  14. Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  15. 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 

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

    Article  ADS  Google Scholar 

  17. Lashgari, H., Abolhassani, M.R., Boochani, A., Sartipi, E., Mendi, R.T., Ghaderi, A.: Ab initio study of electronic, magnetic, elastic and optical properties of full - Heusler Co 2 MnSb. Indian J. Phys. 90, 909 (2016)

    Article  ADS  Google Scholar 

  18. Born, M., Huang, K.: Dynamical theory and experiment I. Springer Verlag, Berlin (1982)

    Google Scholar 

  19. Zener, C.: Interaction between the d-Shells in the transition metals. II. Ferromagnetic compounds of manganese with perovskite structure. Phys. Rev. 82, 403 (1951)

    Article  ADS  Google Scholar 

  20. 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)

    Article  Google Scholar 

  21. Gschneidner, K.R., Alan, P., Alexandra, M., James, Z., Zhehua, L., Thomas, H., David, C.L., Ye, C.H., Yiying, S., Aaron, K.: David A family of ductile intermetallic compounds. Nat. Mater. 2, 587 (2003)

    Article  Google Scholar 

  22. Chung, D.H., Buessem, W.R.: Anistropy in single crystal Refractory compound edited by F.A Vahlidiek and S.A. Mersol. Plenum, New York 2, 217 (1992)

    Google Scholar 

  23. Pettifor, D.G.: Theoretical predictions of structure and related properties of intermetallics. Mater. Sci. Technol. 8, 345 (1992)

    Article  Google Scholar 

  24. Pugh, S.F.: XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Lond. Edinburgh, Dublin Philos. Mag. J. Sci. 45, 823 (1954)

    Article  Google Scholar 

  25. Frantsevich, I.N., Voronov, F.F., Bokuta, S.A.: Elastic constants and elastic moduli of metals and insulators: A handbook. Naukova Dumka, Kiev (1963)

    Google Scholar 

  26. Wu, Z.J., Jun, X.E., Ping, H.H., Feng, L.X., Juan, M.X.: Jian, Crystal structures and elastic properties of superhard IrN 2 and IrN 3 from first principles. Phys. Rev. B 76(1), 054115 (2007)

    ADS  Google Scholar 

  27. 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 Basic Res. 246, 1590 (2009)

    Article  ADS  Google Scholar 

  28. Harrison, W.A.: Electronic structure and properties of solids. Dover, New York (1989)

    Google Scholar 

  29. 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)

    Article  Google Scholar 

  30. Galankis, I., Dederiches, P.H.: Half-metallic alloys: Fundamentals and applications. Springer, Berlin Heidelberg (2005)

    Book  Google Scholar 

  31. 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 

  32. Ehrenreich, H., Cohen, M.H.: Self-consistent field approach to the many-electron problem. Phys. Rev. 115, 786 (1959)

    Article  ADS  MathSciNet  MATH  Google Scholar 

  33. Fox, A.M.: Optical properties of solids. Oxford University Press, Oxford (2001)

    Google Scholar 

  34. Wooten, F.: Optical properties of solids, Academic Press (1972)

Download references

Author information

Authors and Affiliations

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

    Rashid Ahmad & Nasir Mehmood

Authors
  1. Rashid Ahmad
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Nasir Mehmood
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Rashid Ahmad.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Ahmad, R., Mehmood, N. A First Principle Study of Half-Heusler Compounds CrTiZ (Z = P, As). J Supercond Nov Magn 31, 257–264 (2018). https://doi.org/10.1007/s10948-017-4209-z

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10948-017-4209-z

Keywords

Search

Navigation