Half-metallic Characteristics of the Novel Half Heusler Alloys XCrSb (X=Ti, Zr, Hf )



  • Benjamin Iyorzor Department of Physics, University of Benin, Benin City, Nigeria.
  • Michael Babalola Department of Physics, University of Benin, Benin City, Nigeria.


Half-Heusler Alloys, Half-metallic ferromagnet (HMF), Spin-polarization, Band Structure, Density of state, Quasi-Harmonic Approximation (QHA)


Ab-initio calculations are performed to examine the structural, mechanical, electronic, magnetic and thermodynamic properties of the half-Heusler ternary alloys XCrSb (X = H f , Ti, Zr). In this study, the spin-polarized density functional theory (DFT) method that is spin-polarized with generalised gradient approximation (GGA) are used to perform ab-initio calculations to investigate the physical properties of a novel half-Heusler ternary alloys XCrSb (X = H f , Ti, Zr). It was confirmed that the alloys are stable mechanically and exhibit ferromagnetic states (FM). The study reveals that the alloys portray half-metallic character with narrow energy gaps. And it also shows that they have a total magnetic moment of approximately 3ub. From the formation energy calculation, it shows that the alloys can be synthesized experimentally. Also, it was observed that they are mechanically stable. The heat capacities and Debye temperatures were also computed and they show high thermodynamic stability.


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How to Cite

Iyorzor, B., & Babalola, M. (2022). Half-metallic Characteristics of the Novel Half Heusler Alloys XCrSb (X=Ti, Zr, Hf ). Journal of the Nigerian Society of Physical Sciences, 4(1), 138–145. https://doi.org/10.46481/jnsps.2022.297



Original Research