Theoretical exploration of inherent electronic, structural, mechanical, thermoelectric, and thermophysical response of KRuZ (Z = As, Sb) filled skutterudite materials.

Using the density functional theory methodology, we have thoroughly examined KRuAs and KRuSb skutterudites, including their structural, electronic, mechanical, transport, and thermodynamic properties. First and foremost, using the Birch-Murnaghan equation of state, the structural stability has been calculated in terms of their total ground state and cohesive energies. With the use of the approximation approaches GGA and GGA + mBJ, the electrical structure and density of the states reveal their metallic nature.