First-Principles Insights into the Structural, Electronic, Magnetic, Mechanical, Thermoelectric, and Thermodynamic Properties of Filled Skutterudites CePt4X12 (X = As, Sb)

This study employs a first-principles approach based on the full-potential linearized augmented plane wave method within the WIEN 2 k package to comprehensively characterize the intrinsic physical properties of CePt4X12 (X = As, Sb) filled skutterudite. The investigation prioritizes structural stability, confirmed by calculating ground-state energies using the Birch-Murnaghan equation of state for the ferromagnetic phase. The obtained optimized lattice constants exhibit excellent agreement with established benchmarks. Electronic structure calculations, utilizing a suite of functionals, Perdew-Burke Ernzerhof-generalized gradient approximation and Tran-Blaha modified Becke-Johnson, show the metallic nature of these materials. Furthermore, spin-splitting observed in the band structures corroborates a net magnetic moment of 4.62 mu B per unit cell, suggesting their potential for spintronic applications. Mechanical properties were subsequently assessed via the Cubic Elastic Package and density functional perturbation theory, respectively. Finally, transport properties were predicted using semi-classical Boltzmann theory implemented within the BoltzTraP code. The comprehensive characterization, encompassing stability and promising electronic and transport properties, underscores the potential of CePt4X12 (X = As, Sb) for cutting-edge applications in spintronics and sustainable green energy harvesting technologies.