https://doi.org/10.1140/epjp/s13360-025-06448-0
Regular Article
Investigation of structural, electronics, and optical characteristics of cubic SrZr1−xRuxO3 perovskites: first-principles study
1
Department of Physics, Faculty of Science, Zarqa University, 13132, Zarqa, Jordan
2
Department of Physics, Faculty of Science, The Hashemite University, P. O. Box 330127, 13133, Zarqa, Jordan
3
Department of Basic Sciences, Middle East University, 11831, Amman, Jordan
4
Department of Physics, University of M’sila, 28000, M’sila, Algeria
5
Laboratoire de Physique des Particules et Physique Statistique, Ecole Normale Supérieure-Kouba, BP 92, Vieux-Kouba, 16050, Algiers, Algeria
6
Department of Electronics, Faculty of Technology, University of M’sila, 28000, M’sila, Algeria
7
Physics Department, An-Najah National University, Nablus, Palestine
8
Department of Physics, Faculty of Science, Imam Mohammad Ibn Saud Islamic University, 11623, Riyadh, Saudi Arabia
9
Department of Physics, King Fahd University of Petroleum and Minerals, 31261, Dhahran, Saudi Arabia
10
Preparatory Deanship, Prince Sattam Bin Abdulaziz University, Al-Kharj, Saudi Arabia
Received:
16
February
2025
Accepted:
16
May
2025
Published online:
10
June
2025
This work addresses the effect of substituting Zr atoms with Ru atoms at different concentrations in perovskite SrZrO3 on the widening of the band gap and the change in the electronic and magnetic states of the material. Density functional theory (DFT) based on the all-electron full-potential linearized augmented plane-wave method was used for the calculations. The results obtained for the energy gap show that their values gradually decreased from 4.20 eV in the parent SrZrO3 to zero with 50% Zr substitution by Ru, accompanied by a linear decrease in the lattice constant from 4.177 to 4.085 Å. This trend is consistent with Vegard’s law. The introduction of Ru induces a ferromagnetic state, with the total magnetic moment reaching 1.25 μB at a concentration of x = 0.5. The SrZr1−xRuxO3 series compounds showed good thermal properties, as their coefficient of thermal expansion is low, and their lattice thermal conductivity does not exceed 4.0 W m−1 K−1 at room temperature, and under pressure reached 30 GPa. The involvement of the oxygen 2p states with the 4d−t2g states of both ruthenium and zirconium is critical in the optical transitions observed in SrZr1−xRuxO3 compounds. These findings demonstrate that Ru-doped SrZrO₃ is a promising candidate for spintronics, photovoltaics, and sustainable energy technologies due to its tunable band gap, robust magnetism, and exceptional thermal stability.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-025-06448-0.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2025
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.
