Theoretical Study of the Structural, Electronic, Elastic, and Thermodynamic Properties of Ca ₂ TGe ₃ Germanides (T=Pd and Pt)

Ab initio calculations were performed to investigate the structural, elastic, electronic, and thermodynamic properties of freshly synthesized Ca 2 TGe 3 (T = Pd and Pt) germanides. The calculated ground‐state lattice parameters agree well with the corresponding experimental values. Regarding elastic properties and mechanical conductivity, both compounds are expected to be mechanically stable, elastically anisotropic, and brittle. The Debye temperature and minimum thermal conductivity were also investigated using the quasi‐harmonic Debye model. Electronic structure calculations reveal a metallic character and show that their Fermi level (E F ) is dominated by the p states of germanium. The electronic charge density exhibits strong directional bonding; the Ge‐(Pt/Pd) bonds are ionic‐covalent, while the Ge–Ge bonds are purely ionic.