Comprehensive analysis of structural, mechanical, optoelectronic, and thermodynamic properties of Ba2XBiO6 (X = Y, La) double perovskites using density functional theory

Abstract

The structural, mechanical, optoelectronic, and thermodynamic properties of Ba2XBiO6 (X = Y, La) double perovskites are critically analyzed using density functional theory. The Birch-Murnaghan equation of state confirms their structural stability, supported by tolerance factor analysis. For Ba2YBiO6 and Ba2LaBiO6, negative formation energies are −0.935 eV for Ba2YBiO6 and −0.836 eV for Ba2LaBiO6, confirming thermodynamic stability. Phonon dispersion curves indicate stable lattice vibrations, reducing the likelihood of spontaneous structural changes or phase transitions. Ba2YBiO6 possesses higher elastic constants C 11 = 222 GPa shows stiffness and exhibits brittle mechanical behavior, whereas the Pugh ratio and C 11 = 217 GPa for Ba2LaBiO6 shows ductility. The Poisson ratio classifies Ba2YBiO6 as a non-central force crystal and Ba2LaBiO6 as a central force crystal. Both materials are indirect band gap semiconductors, with band gap values of 0.75 eV for Ba2YBiO6 and 2.05 eV for Ba2LaBiO6. Optical properties suggest applications in UV and visible light-based optoelectronic devices. Thermodynamic properties, such as Debye temperature and heat capacity, support the idea that these materials are suitable for high mechanical applications. These findings provide insights for designing high-performance optoelectronic and mechanical devices.