First Principles Investigation of Structural, Elastic, Electronic and Optical Properties of Cubic Inverse Perovskite Sc3PbX (X= B, C)

Abstract

The first principles investigation of structural, elastic, electronic and optical properties of cubic inverse Perovskite Sc3PbX (X= B, C) have been carried out by density functional theory (DFT). The calculated lattice parameters for both compounds are in good agreement with the available experimental data. The malleability indicator of materials, Paugh’s ductility index (G/B) is calculated which shows that Sc3PbB is ductile while Sc3PbC is brittle at ambient condition. The calculated total densities of states (TDOS) at Fermi level are 5.05 and 3.07 electrons/eV for Sc3PbB and Sc3PbC, respectively. It is obvious from band structure that Sc3PbB and Sc3PbC compounds are metallic in nature and 3d state of Sc is mainly responsible for this metallic behavior. Furthermore, the optical properties such as dielectric constants, refractive index, conductivity, extinction coefficient, loss function and reflectivity have studied and reported for radiation up to 25 eV for the first time for Sc3PbX (X=B, C). It is found that the reflectivity is about 84% for Sc3PbB and about 95% for Sc3PbC that occurs between 5 eV to 10 eV of incident radiation in the ultraviolet region.