https://doi.org/10.1140/epjp/s13360-023-04393-4
Regular Article
TMs-doped SrRuO
perovskites: high Curie temperature ferromagnetic half-metals
1
1-LPHE, Modeling and Simulations, Faculty of Science, Mohammed V University in Rabat, Rabat, Morocco
2
CPM, Centre of Physics and Mathematics, Faculty of Science, Mohammed V University in Rabat, Rabat, Morocco
3
College of Physical and Chemical Sciences, Hassan II Academy of Sciences and Technology, Km 4, Avenue Mohammed VI, Rabat, Morocco
4
Department of Physics, University of Central Florida, 32816, Orlando, FL, USA
5
High School of Technology (EST)- Salé, Mohammed V University in Rabat, Rabat, Morocco
b ldrissi@fsr.ac.ma, b.drissi@academiesciences.ma
Received:
9
May
2023
Accepted:
17
August
2023
Published online:
28
August
2023
Four dopants (Mo, Nb, Pd, and Ag) are used to substitute Ru atoms in SrRuO 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 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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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
