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Pressure-induced modifications in structural, electronic, elastic, and optical properties of BaPtGe3: A first-principles study using CASTEP

Year: 2026

Type: article

Abstract: The pressure-dependent structural, electronic, elastic, and optical properties of the intermetallic compound BaPtGe3 were investigated using density functional theory within the Cambridge Serial Total Energy Package framework. Optimized structural parameters under ambient conditions closely matched experimental values, validating the computational approach. Under hydrostatic pressures up to 25 GPa, the lattice parameters and unit cell volume decreased anisotropically, primarily due to downward shifts of Ge1 and Pt atoms along the c-axis and contraction of Ge–Ge bonds. Electronic band structure and density of states analyses confirmed the persistent metallic character of BaPtGe3, dominated by Ge-4p states. The slight reduction in the total DOS at the Fermi level indicates pressure-induced modification of electronic states while the material retains its metallic nature. Elastic property calculations revealed a robust mechanical response, ductility, and weak to moderate anisotropy, with bulk, shear, and Young’s moduli increasing steadily under pressure. Optical analyses revealed enhanced absorption and photoconductivity at higher photon energies, consistent with metallic behavior, while the refractive index and dielectric function exhibited pressure-dependent variations. These results collectively indicate that BaPtGe3 retains its metallic character and exhibits a robust mechanical response with pressure-dependent anisotropic properties under compression. These findings provide theoretical insights into the pressure-induced electronic, mechanical, and optical behavior of BaPtGe3.

Source: AIP Advances

DOI: 10.1063/5.0357251