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Unlocking the potential of FeNbGe Half Heusler: stability, electronic, magnetic and thermodynamic properties

  • Hannah Jeniffer Immanuel ORCID logo , Mahalakshmi Ponniah , Sudharsan Balasubramanian EMAIL logo , Punithavelan Nallamuthu , Saravanan Sundaram , Yordanos Abay Lema and M. Srinivasan
Published/Copyright: February 6, 2025
Zeitschrift für Physikalische Chemie
From the journal Zeitschrift für Physikalische Chemie Volume 239 Issue 10

Abstract

In this paper, we investigate the electronic, magnetic, mechanical, dynamical, and thermodynamical properties of novel FeNbGe half Heusler alloy by first principle calculations. The alloy’s thermodynamic and dynamic stability were verified, and it was found feasible to synthesize experimentally. The calculated elastic constants prove the mechanical stability of the material. The malleable and ductile nature of the material was confirmed through Pugh’s and Poisson’s ratios. The electronic properties were calculated using the GGA and TB-mBJ exchange-correlation potentials. The band structure in the spin-down channel reflects metallic behaviour. In contrast, the spin-up channel shows non-metallic behaviour, which infers the half-metallic property of our half-Heusler alloy, which is a desirable property for spintronic materials. The alloy displayed an indirect band gap of 1.06 eV from GGA and 1.15 eV from TB-mBJ functionals. The Heusler alloy under study with 17 valence electrons, was found to be a Ferromagnetic alloy with a total magnetic moment of −1μ B . The half-metallicity retaining property was studied by imposing expansive volumetric strain. The small band gap, half-metallic property, and the ferromagnetic nature of our material suggest that it can be a suitable material for spintronics applications.

Keywords: density functional theory; half Heusler alloys; half-metal; ferromagnet; spintronics
Corresponding author: Sudharsan Balasubramanian, Centre for Nonlinear and Complex Networks, SRM Institute of Science and Technology, Ramapuram, Chennai, 600 089, Tamil Nadu, India; and Centre for Research, Easwari Engineering College, Ramapuram, Chennai, 600 089, Tamil Nadu, India, E-mail:

Funding source: SRM IST, Ramapuram, Tamil Nadu, India

Award Identifier / Grant number: SRM/IST-RMP/RI/004

Acknowledgments

JBS would like to thank SRM IST, Ramapuram, India, for their financial support, vide number SRM/IST-RMP/RI/004.

  1. Research ethics: Not applicable.

  2. Informed consent: Not applicable.

  3. Author contributions: H.J.I. – Original analysis, original draft, study, consolidation of data; M.P. – Study, editing the original draft, consolidation of data; S.B. – Problem framing, investigation, editing draft, supervision, fund acquisition; P.N. – supervision, fund acquisition; S.N.– Editing draft and analysis: Y.A.L. – Editing draft and analysis; S.M. – Editing draft and supervision. All authors have accepted responsibility for the entire content of this manuscript and approved its submission.

  4. Use of Large Language Models, AI and Machine Learning Tools: None declared.

  5. Conflict of interest: The authors state no conflict of interest.

  6. Research funding: Sudharsan Balasubramanian would like to thank SRM IST, Ramapuram, India, for their financial support, vide number SRM/IST-RMP/RI/004.

  7. Data availability: Not applicable.

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Received: 2024-02-29
Accepted: 2024-10-25
Published Online: 2025-02-06
Published in Print: 2025-10-27

© 2024 Walter de Gruyter GmbH, Berlin/Boston

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https://doi.org/10.1515/zpch-2024-0759
Keywords for this article
density functional theory; half Heusler alloys; half-metal; ferromagnet; spintronics

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  1. Frontmatter
  2. Review Articles
  3. Surfactants in action: chemistry, behavior, and industrial applications
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  6. Original Papers
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