First-principles study of structural, elastic, electronic, and thermal properties of the ternary intermetallic GdTiGe and GdTiSi
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The full-potential linearized augmented plane wave (FP-LAPW) method using the generalized-gradient approximation (GGA) and the local density approximation (LDA) within the framework of density functional theory (DFT) is applied to the study of structural, elastic, electronic and thermal properties of CeScSi-type GdTiGe and CeFeSi-type GdTiSi intermetallic compounds. Elastic constants are calculated to investigate stability criteria and the mechanical nature of the studied materials. Both compounds are found to be mechanically anisotropic, and ductile, and meet the elastic stability criteria. To complete the fundamental characteristics of both compounds, we have analyzed the thermodynamic properties using the quasi-harmonic Debye model. The obtained results are in a favorable agreement with available experimental and theoretical data.