Structural, elastic, mechanical, electronic, and optical properties of cubic K 2 Pb 2 O 3 from first-principle study.

Context: Based on first principles, the structure, elasticity, mechanics, electronics, and optical properties of cubic K ₂ Pb ₂ O ₃ were studied. The structural parameters calculated by this method are close to the previous theoretical results. The elastic constant, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and mechanical stability are studied, and it is shown that cubic K ₂ Pb ₂ O ₃ is mechanically stable, isotropic, and brittleness. The electrical conductivity and chemical bonding of cubic K ₂ Pb ₂ O ₃ were analyzed based on the calculated band structure, density of states (DOS), and bond populations. The dispersion of optical functions, including the dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, and loss function, is displayed and analyzed.
Methods: All computations have been carried out based on density functional theory (DFT) as implemented in the CASTEP code. The norm conservation pseudopotential method is used to exchange correlation functionals within the generalized gradient approximation (GGA).
(© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)