Investigation of structural, electronic, mechanical, and optical properties of Nd-based oxide-perovskites NdXO ₃ (X = Ge, Zr, Sc): A DFT study

This study comprehensively investigated simple cubic oxide perovskite’s structural, electronic, including total and partial density of states, optical and mechanical properties. We also performed the charge density, electron density difference Mulliken population and Hirshfeld analysis to explore their electronic structure. The NdXO 3 materials (where X = Ge, Zr, Sc) are investigated using density functional theory (DFT) with the CASTEP code using the GGA-PBE as an exchange–correlation function. The calculated lattice parameters are 3.92 Å, 4.15 Å and 4.04 Å for NdGeO 3 , NdZrO 3 and NdScO 3 , respectively. The band structure analysis revealed a 0.0 eV energy bandgap that suggests the metallic nature of all materials. Furthermore, the Born and Dynamic Stability criterion suggests that all materials are mechanically stable. All materials exhibit an anisotropic nature because they do not meet the standard. Poisson’s and Pugh’s ratios suggest that NdXO 3 (X = Ge, Sc) exhibits a brittle nature while NdZrO 3 is ductile. These compounds’ optical features demonstrate their remarkable capacity to absorb light. Additionally, they are appealing candidates for use in magnetic sensing technologies due to their anisotropic magnetic behavior and capacity to absorb UV solar radiation.