Insight view of magneto-electronic, mechanical and thermophysical properties of novel filled skutterudites LiFe4X12 (X = As, Sb) via ab-initio calculations

Abstract

Using the Density Functional Theory (DFT), we have systematically investigated the structural, mechanical, and thermodynamic stabilities of LiFe4As12 and LiFe4Sb12 skutterudites. Thereafter, estimated their electronic band structure, magnetic as well as transport properties. Spin magnetic interactions were precisely taken into account. Among the different possible magnetic phases, the ferromagnetic phase is thermodynamically most stable accounting least energy. The lattice constant fetched from the structural optimization for LiFe4As12 and LiFe4Sb12 skutterudite shows a decent agreement with the reported lattice parameters of similar other materials. The electronic bands obtained by different approximations like generalized gradient approximation (GGA) and GGA ​+ ​mBJ suggest the metallic character of the materials, with the possibility of high spin polarization. Seebeck coefficient, electronic conductivity, and thermal conductivity are calculated by using the Boltztrap code. Both materials show a substantial value of power factor. The overall strength of the material poses its application for solid-state device fabrications.