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Half-metallic and thermodynamic properties of Fe-based quaternary Heusler alloys: an ab initio study

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Abstract

In this article, we have conducted a comprehensive study on the structural, mechanical, electronic, magnetic and thermodynamic properties of the Heusler alloys FeZrTiZ (\(Z = Al, Ga, Ge\)). Our investigation utilize the GGA exchange correlational approximation functional. The results of our analysis indicate that among the Y1-, Y2- and Y3-type structures, the Y1-type structure exhibits stability and demonstrates ferromagnetic behavior. Furthermore, mechanical property analysis reveals that all alloys possess ductile characteristics. The analysis of the density of states of the Heusler alloys FeZrTiZ (\(Z = Al, Ga, Ge\)) demonstrates the presence of half-metallic nature in all of the alloys. Additionally, the investigated Heusler alloys exhibit integer spin magnetic moments. To study thermodynamic properties, we use quasi-harmonic approximation, which allows to analyze specific heat capacity, thermal expansion, Debye temperature, vibrational free energy, internal energy and entropy of the Heusler alloys FeZrTiZ (\(Z = Al, Ga, Ge\)). Overall, our findings provide a clear understanding of the structural, mechanical, electronic, magnetic and thermodynamic characteristics of Heusler alloys FeZrTiZ (\(Z = Al, Ga, Ge\)), shedding light on their potential applications in spintronics.

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Acknowledgements

KTB and MG acknowledge VIT University, Chennai, for carrying out this research work. JBS and AV acknowledge Centre for Computational Modeling (CCM), Chennai Institute of Technology, Chennai 600 069, India, for providing fund, vide funding number CIT/CNS/2024/RP-016. DSP gratefully acknowledges the Department of Science and Technology for their appreciation of providing INSPIRE fellowship, vide funding no: DST/INSPIRE Fellowship/ 2020 /IF 200316. MS gratefully acknowledges the support of SSN Institutions for providing financial assistance to carry out this work.

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Authors and Affiliations

  1. Division of Physics, School of Advanced Science, Vellore Institute of Technology, Chennai campus, Chennai, Tamil Nadu, 600127, India

    K. Thamanna Begum & M. Gopinath

  2. Centre for Computational Modeling, Chennai Institute of Technology, Chennai, Tamil Nadu, 600 069, India

    J. B. Sudharsan & A. Vignesh

  3. Department of Physics, SSN Research Centre, Sri Sivasubramaniya Nadar (SSN) College of Engineering, Chennai, Tamil Nadu, 603 110, India

    D. Shobana Priyanka & M. Srinivasan

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  1. K. Thamanna Begum
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Correspondence to J. B. Sudharsan or M. Gopinath.

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Begum, K.T., Sudharsan, J.B., Priyanka, D.S. et al. Half-metallic and thermodynamic properties of Fe-based quaternary Heusler alloys: an ab initio study. Indian J Phys (2024). https://doi.org/10.1007/s12648-024-03200-9

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