A comprehensive study of the magnetic, electronic, mechanical, and thermoelectric properties of novel filled skutterudites KFe4Ge12 and KFe4P12 using ab-initio calculations

Abstract

This study provides a comprehensive exploration of the multifaceted properties and stability of KFe₄Ge₁₂ and KFe₄P₁₂ skutterudite compounds. Advanced Density Functional Theory (DFT) techniques are utilized to delve into their structural, magnetoelectronic, elastic, thermophysical, and thermoelectric attributes, all while focusing on their performance under the influence of ferromagnetism. Our investigations reveal that these skutterudites closely align with similar materials in terms of structural stability, showcasing robust structural integrity. We meticulously examined the magnetic properties, and ferromagnetic phases emerged as the most thermodynamically stable, requiring minimal energy input. Moving to the realm of magnetoelectronic, electronic band profiles were calculated using the Generalized Gradient Approximation (GGA) and the modified Becke-Johnson method (mBJ). Remarkably, both compounds exhibit metallic behavior and substantial spin polarization potential, promising exciting applications in spintronic devices. Elastic properties were scrutinized, affirming their mechanical stability, while thermophysical analysis highlighted their thermodynamic robustness. Notably, these materials demonstrated remarkable thermoelectric attributes, with the BoltzTraP code unveiling impressive Seebeck coefficients and electrical conductivities. These findings underline their immense potential for deployment in solid-state devices, emphasizing their strength in thermoelectrics. This study paves the way for exciting advancements in materials science and applications across various domains. Throughout our investigations, we discovered that these skutterudites exhibit a high degree of structural stability, showcasing robust integrity in their composition. Moreover, in our meticulous examination of the magnetic properties, we observed that ferromagnetic phases are exceptionally thermodynamically stable, demanding minimal energy input to maintain this state. This finding is significant in understanding the behavior of these materials under magnetic influences.Moving into the realm of magnetoelectronic, our analysis of the electronic band profiles using the Generalized Gradient Approximation (GGA) and the modified Becke-Johnson method (mBJ) revealed something truly remarkable. Both compounds exhibit metallic behavior alongside substantial spin polarization potential, hinting at exciting possibilities for their application in spintronic devices. Moreover, our scrutiny of the elastic properties confirmed the mechanical stability of these compounds, while the thermophysical analysis underscored their robustness in thermodynamic behaviors. These findings collectively point towards a promising future for these materials, indicating their immense potential for deployment in solid-state devices. Particularly, their impressive thermoelectric attributes, as unveiled by the BoltzTraP code, showcase remarkable Seebeck coefficients and electrical conductivities, emphasizing their strength in thermoelectrics.