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 AhmadEmail author
  • Nasir Mehmood
  • Sabira Bukhari
  • Waqas Nafees
  • Muhammad Arif
Original Paper


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.


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


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Copyright information

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

Authors and Affiliations

  • Rashid Ahmad
    • 1
    Email author
  • 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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