DFT study of the novel double perovskite Sr2PrRuO6: structural, electronic, optical, magnetic, and thermoelectric properties

Abstract

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.

Graphical abstract