Comprehensive Insights into SrCfO3: Unravelling Its Multifaceted Properties Through DFT Calculations

The current research utilized first-principles calculations to investigate the physical characteristics of SrCfO₃ perovskite. These calculations were performed using the FP-LAPW method, which is a computational technique within the framework of Density Functional Theory. This method was implemented using the WIEN2k software package. In the study, the structural stability of the alloy was assessed using the Birch-Murnaghan equations of state. The key indicator used from these equations is the ground-state energy, which is a measure of the minimum energy configuration of the material’s atomic structure. In this research, it was found that the ground-state energy levels for the alloy was negative which indicates that the material is energetically stable in its current structural form. Electronic properties reveal the half-metallic nature of the alloy. We used the Debye quasi-harmonic model to investigate the thermodynamic properties of the alloy. The Boltz Trap code, integrated with WIEN2k software, was used to analyse the thermoelectric properties of the alloy. This analysis highlights SrCfO₃ as a promising candidate for thermoelectric applications, thanks to its high-power factor. This suggests it could potentially contribute to advancements in energy harvesting and waste heat recovery technologies.