https://doi.org/10.1140/epjb/s10051-025-00887-5
Regular Article - Computational Methods
DFT study of the novel double perovskite Sr2PrRuO6: structural, electronic, optical, magnetic, and thermoelectric properties
1
Faculty of Sciences and Technology, University of Ain Temouchent-Belhadj Bouchaib, Ain Temouchent, Algeria
2
Laboratory of the Magnetic Materials, Faculty of Exact Sciences, University of Djilali Liabes, 22000, Sidi Bel Abbes, Algeria
3
Laboratory of Study of Materials and Optical Instruments, Faculty of Exact Sciences, University of Djilali Liabes, 22000, Sidi Bel Abbes, Algeria
a
zoulikha.bellahcene@univ-temouchent.edu.dz
Received:
22
December
2024
Accepted:
18
February
2025
Published online:
11
March
2025
This study presents a comprehensive analysis of the structural, electronic, magnetic, optical, and thermoelectric properties of the double perovskite Sr2PrRuO6 using density functional theory (DFT). Calculations were conducted using the full-potential linearized augmented plane wave (FP-LAPW) method, incorporating the Local Density Approximation (LDA), Generalized Gradient Approximation (GGA), and the Tran–Blaha modified Becke–Johnson (TB-mBJ) exchange–correlation potentials. The results demonstrate that Sr2PrRuO6 is structurally stable in its ferromagnetic (FM) configuration, with a magnetic moment of 3.00 µB, while the non-magnetic (NM) phase is energetically less favorable. Structural properties calculated using GGA provided more accurate lattice parameters compared to LDA. Electronic structure analysis reveals half-metallic behavior, confirmed by the TB-mBJ potential, underscoring its suitability for spintronic applications. Optical investigations, performed with the GGA + mBJ approach, reveal a notable optical band gap and diverse responses across the infrared, visible, and ultraviolet regions, consistent with the electronic structure. Thermoelectric properties, evaluated using Boltzmann transport equations (BTE) over a temperature range of 50–1000 K, highlight promising spin-polarized transport characteristics, making Sr2PrRuO6 a potential candidate for thermoelectric applications. In summary, this study highlights the unique combination of half-metallic ferromagnetism, strong optical properties, and excellent thermoelectric performance of Sr2PrRuO6, setting it apart from other double perovskites and positioning it as a promising candidate for advanced spintronic and thermoelectric applications.
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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.
