Elastic, electronic, vibrational and optical properties of filled skutterudite compound SrRu4As12: Insights from DFT-based computer simulation

Abstract

Structural, elastic, electronic, and optical properties of filled skutterudite compound SrRu4As12 have been studied by using density functional theory with CASTEP code for the first time. The optimized structural parameters show good agreement with available experimental and theoretical values. The calculated single elastic constants are positive and agreed with the well-known Born stability criteria that indicate the mechanical stability of this compound. The phonon dispersion curve exhibit dynamical stability. The studied compound is found to be semi-metallic, anisotropic and brittle in nature. The highest bond population exists in As–As, indicating the highly covalent nature of SrRu4As12. Peierls stress value indicates that the dislocation moves very easily for filled skutterudite compounds. The calculated Debye temperature, minimum thermal conductivity, and melting temperature reveal the possibility to be used as a TBC material. High reflectivity also suggests that SrRu4As12 could be a promising protective coating material against solar heating. The Fermi surface, charge density, atomic, and bond population have also been calculated to analyze the bonding nature.