Exploring novel filled skutterudites: A comprehensive DFT Modeling study on electronic, magnetic, curie temperature, elastic, thermal, and thermoelectric properties

Abstract

Embarking on a captivating journey through the intricacies of two groundbreaking Skutterudite compounds, BaMn₄X₁₂ (X = As, Sb), employing first-principles calculations based on the Generalized Gradient Approximation (GGA) and modified Beck-Johnson approximation (mBJ) of density functional theory (DFT), has unveiled intriguing revelations. These compounds showcase exceptional stability within the ferromagnetic phase of the BaMn₄As₁₂ and BaMn₄Sb₁₂ cubic-type structure, boasting equilibrium lattice parameters of 0.933 nm for BaMn₄As₁₂ and 0.92 nm for BaMn₄Sb₁₂. The electronic properties point to their half-metallic nature, and a thorough analysis of elastic properties confirms their remarkable stability, high rigidity, anisotropy, and minimal deformation, exhibiting a ductile behavior. The magnetic properties analysis underscores the ferromagnetic state of both compounds, revealing a computed total magnetic moment of 4.76 μB for BaMn₄As₁₂ and 4.60 μB for BaMn₄Sb₁₂. Finally, our examination of the thermodynamic parameters of these compounds, conducted across temperatures ranging from 0 to 800 K and pressures from 0 to 40 GPa using the quasi-harmonic Debye model, underscores their immense potential for diverse applications. These findings inspire excitement, showcasing the promising avenues for the utilization of BaMn₄X₁₂ (X = As, Sb) compounds in various fields, including materials science, engineering, and technology. Additionally, the fundamental application of semi-classical Boltzmann theory has been incorporated into the advanced framework of BoltzTraP to investigate its transport coefficients. Hence, the general inclination of these specific compounds may support their potential for various applications in sustainable thermoelectrics, spintronics features, and more.