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

Benjamin Iyorzor,Michael Babalola

doi:10.46481/jnsps.2022.297

Benjamin Iyorzor, Michael Babalola

Open Access

https://doi.org/10.46481/jnsps.2022.297

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Abstract

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.

Highlights

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)
The Heusler alloys have been studied extensively in the recent past, and one of the major results is that they are among the best half-metallic ferromagnets (HMF) to achieve 100% spin polarization at room temperature
The field of spintronics is quite different from the conventional electronics in which charges are responsible for transfer of information, whereas in spintronics spins are responsible for the transfer of information

Summary

Introduction be seen as a functional of the ground state electron density

The Heusler alloys have been studied extensively in the recent past, and one of the major results is that they are among the best half-metallic ferromagnets (HMF) to achieve 100% spin polarization at room temperature. The lattice constant a, the well as industrial catalysts to pigmentation It be- bulk modulus B and its pressure derivative B were obtained came imperative in this present study, to predict the physical, when the energy-lattice parameter was fitted to the Birch Murmechanical, electronic, magnetic and thermodynamic proper- naghan equations of state. These results confirm that the alloys can be synthesized because the enthalpies have negative values

Electronic and Magnetic Properties lic character from the electronic band structure calculations, the

Conclusion