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Electronic structure and magnetic properties of YX′CrZ (X′ = Fe, Co, Ni; Z = Al,Ga, In) quaternary Heusler alloys

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Abstract

The half metallic and ferromagnetic properties of YX′CrZ (X′ = Fe, Co, Ni; Z = Al, Ga, In) quaternary Heusler alloys are studied using first principles calculations based on density functional theory. The most stable structure is analysed among α-, β- and γ-phase of LiMgPdSn crystal structure. The γ-phase is confirmed as the most stable phase for YFeCrAl, YFeCrIn, YCoCrAl, YCoCrGa, YCoCrIn, YNiCrAl and YNiCrIn, while β-phase is the lowest energy phase for YFeCrGa and YNiCrGa. At 5.2 GPa, 1.85 GPa and 6.38 GPa, structural phase transition is observed in YFeCrGa, YNiCrGa and YFeCrIn. The density of states shows that YFeCrAl, YCoCrAl, YCoCrGa, YCoCrIn, YNiCrAl and YNiCrIn are half metallic, whereas YFeCrGa, YFeCrIn and YNiCrGa are metallic. The band structure indicates that the band gap is indirect for these half-metallic compounds. Ferromagnetism is predicted in these alloys. The phonon dispersion curve shows that YCoCrAl, YCoCrIn, YNiCrAl and YNiCrIn are dynamically stable.

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Acknowledgements

The support received from the college management is duly acknowledged with gratitude.

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Authors and Affiliations

  1. Department of Physics, N.M.S.S.Vellaichamy Nadar College, Madurai Kamaraj University, Madurai, Tamilnadu, 625019, India

    P. Dharmaraja, A. Amudhavalli, M. Santhosh, R. Rajeswara Palanichamy & M. Manikandan

  2. Department of Physics, Mannar Thirumalai Naicker College, Madurai Kamaraj University, Madurai, Tamilnadu, 625601, India

    A. Amudhavalli

  3. Department of Physics and Nanotechnology, SRM Institute of Science and Technology, Kattankulathur, Chennai, Tamilnadu, 603203, India

    K. Iyakutti

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  1. P. Dharmaraja
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  2. A. Amudhavalli
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  3. M. Santhosh
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  4. R. Rajeswara Palanichamy
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  5. M. Manikandan
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Correspondence to R. Rajeswara Palanichamy.

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Dharmaraja, P., Amudhavalli, A., Santhosh, M. et al. Electronic structure and magnetic properties of YX′CrZ (X′ = Fe, Co, Ni; Z = Al,Ga, In) quaternary Heusler alloys. Indian J Phys 97, 733–749 (2023). https://doi.org/10.1007/s12648-022-02442-9

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  • DOI: https://doi.org/10.1007/s12648-022-02442-9

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