Exploring the Multifaceted Properties of Sr-Filled Skutterudite: A Comprehensive Study of Structural, Mechanical, Electronic, Magnetic, Curie Temperature, Thermal, and Transport Characteristics via Density Functional Theory

In this study, we present a comprehensive exploration of the intrinsic properties of SrFe₄X₁₂ (where X = Ge, P) filled skutterudite using density functional theory (DFT) simulations within the Wien2k framework. Our investigation encompasses structural, mechanical, electronic, magnetic, thermal, and transport properties, providing a holistic understanding of these materials. First, we rigorously evaluate the structural stability of SrFe₄X₁₂ through ground-state energy calculations obtained from structural optimizations. Our results indicate a preference for a stable ferromagnetic phase over competing non-magnetic phases. Moving to electronic properties, we employ a combination of computational schemes, including Generalized Gradient Approximation (GGA) and Trans-Bhalla modified Becke Johnson (TB-mBJ), revealing intriguing metallic behaviour. Specifically, spin-up channels exhibit metallic behaviour while spin-down channels display, metallic behaviour. Furthermore, spin-polarized band structures unveil a net magnetism of 8.53 µB & 5.83 µB, highlighting the potential for spintronics applications. Mechanical stability, crucial for practical applications, is characterized by ductility, indicating the compounds’ ability to deform without fracturing under stress. Finally, we investigate transport and thermal properties, offering insights into the materials’ conductivity and heat dissipation characteristics. Overall, our study provides a comprehensive understanding of the multifaceted properties of SrFe₄X₁₂-filled Skutterudite, paving the way for their potential applications in various fields.