Exploring the electronic, mechanical, anisotropic, and optical properties of ternary silicides TM₂Si₂Ys (TM = Cu, Ir, Os, Pt, Pd, Rh, Ru) from a first principles investigations

Abstract

In recent years, the rare earth metal silicon-based materials have attracted much attention. In order to accurately comprehend the application of rare earth silicides, we investigated the physical properties of the tetragonal TM 2 Si 2 Ys (TM = Cu, Ir, Os, Pt, Pd, Rh, Ru), orthogonal SiY, hexagonal Si 2 Y, and Si 3 Y 5 compounds. The structural stability, electronic properties, elastic anisotropy, and optical properties of these silicides are investigated using the first-principles calculations. The enthalpy of formation and phonon dispersions confirm that the binary and ternary silicides display the structural stability. According to the electronic structure, the stability, and mechanical properties of these silicides can be better understood.Ir 2 Si 2 Y has the stronger resistance to deformation and higher hardness. The values of v and G/B ratio confirm that Os