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TMs-doped SrRuO\(_{3}\) perovskites: high Curie temperature ferromagnetic half-metals

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Abstract

Four dopants (Mo, Nb, Pd, and Ag) are used to substitute Ru atoms in SrRuO\(_{3}\) at two concentrations (6% and 12%). As all these dopants have a van der Waals radius very close to that of Ru, introducing a very small volume change. We have used density functional theory (DFT), with and without the Hubbard correction (U) to determine changes into the electronic and magnetic properties of SrRuO\(_{3}\) upon doping. We found that the U correction results are closer to the available experimental values, as compared to results without the U. Half-metallic ferromagnetic behavior with 100% polarization was observed for all dopants, except for Ag(12%) resulting in a metallic compound. The impact of SOC on our materials containing heavy elements is also investigated using GGA+U+SOC method.

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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. 1-LPHE, Modeling and Simulations, Faculty of Science, Mohammed V University in Rabat, Rabat, Morocco

    A. Elkhou, L. B. Drissi & F. Z. Ramadan

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

    A. Elkhou, L. B. Drissi & F. Z. Ramadan

  3. College of Physical and Chemical Sciences, Hassan II Academy of Sciences and Technology, Km 4, Avenue Mohammed VI, Rabat, Morocco

    L. B. Drissi

  4. Department of Physics, University of Central Florida, Orlando, FL, 32816, USA

    A. Kara

  5. High School of Technology (EST)- Salé, Mohammed V University in Rabat, Rabat, Morocco

    F. Z. Ramadan

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Elkhou, A., Drissi, L.B., Kara, A. et al. TMs-doped SrRuO\(_{3}\) perovskites: high Curie temperature ferromagnetic half-metals. Eur. Phys. J. Plus 138, 764 (2023). https://doi.org/10.1140/epjp/s13360-023-04393-4

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