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High Curie Temperature in (Fe/Cr)-doped Zincblende SnC Half-metal Ferromagnet: First-principles Study

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Abstract

For the ultimate goal of adjusting the physical properties of the tin-carbide (SnC) semiconductor, a meticulous theoretical study based on density functional theory (DFT) and Korringa–Kohn–Rostoker (KKR) method combined with coherent potential approximation (CPA) on transition metals substitution is investigated. Iron (Fe) and chromium (Cr) ions have been chosen for their interesting magnetic properties (spin moment, Curie temperature). A value x corresponding to the substitution concentration is varied between 2% and 24% for both \(Sn_{1-x}Cr_{x}C\) and \(Sn_{1-x}Fe_{x}C\) compound types. All \(Sn_{1-x}Fe_{x}C\) compounds show a half-metallic ferromagnetic nature, while a similar behavior is also revealed for \(Sn_{1-x}Cr_{x}C\) compounds with x up to 12. Our self-consistent (SCF) spin-polarized calculations findings revealed that the main contributions to the net magnetization of our compound originate from Fe and Cr ions, with the partial spin moment of Fe is \(3.68\,\mu _{B}\) for \(24\%\) and is around \(2.4\,\mu _{B}\) for Cr. The mean field approximation indicates that the Curie temperature reaches its highest value of 502.86K for Fe at the x-value of 12% , whereas with Cr substitution, the greatest value of 712K is found at x=24%. These findings show that \(Sn_{1-x}Cr_{x}C\) and \(Sn_{1-x}Fe_{x}C\) compounds are promising for spintronics applications.

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Acknowledgements

The authors would like to acknowledge the “Académie Hassan II des Sciences et Techniques”-Morocco for its financial support. The authors also thank the LPHE-MS, Faculty of Sciences, Mohammed V University in Rabat, Morocco, for the technical support through computer facilities, where all the calculations have been performed.

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Authors and Affiliations

  1. LPHE-Modeling and Simulations, Faculty Of Sciences, Mohammed V University in Rabat, Rabat, Morocco

    Z. Bounouala, T. El-Achari, F. Goumrhar, L. B. Drissi, O. El Fatni & R. Ahl Laamara

  2. Centre of Physics and Mathematics, CPM- Morocco, Mohammed V University in Rabat, Rabat, Morocco

    F. Goumrhar, L. B. Drissi & R. Ahl Laamara

  3. Higher School of Education and Training of El Jadida (ESEF), Chouaib Doukkali University, El Jadida, Morocco

    F. Goumrhar

  4. Laboratoire des Sciences de l’Ingenieur pour l’Energie, Ecole Nationale des Sciences Appliquees d’El Jadida (ENSA-J), BP 1166, EL Jadida Plateau, 24002, Chouaib Doukkali University, El Jadida, Morocco

    F. Goumrhar

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  1. Z. Bounouala
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Bounouala, Z., El-Achari, T., Goumrhar, F. et al. High Curie Temperature in (Fe/Cr)-doped Zincblende SnC Half-metal Ferromagnet: First-principles Study. J Supercond Nov Magn 35, 1899–1907 (2022). https://doi.org/10.1007/s10948-022-06226-4

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