Exploring the multifaceted properties of novel oxide-based perovskites ABO3 (A=Nd and BLr, Y): A DFT study

The full-potential linear augmented plane wave with local orbital (FP-LAPW) technique is now used in this approach to better understand the structural, electronic, optical and mechanical properties of simple cubic oxide perovskite. NdLrO3 and NdYO3 compounds are studied by employing the density functional theory (DFT) with CASTEP code for the first time. The lattice parameters are found 4.2462 and 4.2301 Å for NdLrO3 and NdYO3 respectively. Both the compounds have 1.9 eV and 1.4 eV band gap showing the direct band gap nature of both materials. The exchange-correlation (XC) energy has been selected during this investigation with the Local Density Approximation (LDA) approach. We optimize as well as clarify the elastic constants Cij, the bulk modulus B, elasticity modulus G, Young's modulus of stretch Y, and the Poisson ratio v. Every substance shows anisotropic behavior. NdLrO3 and NdYO3 compounds exhibit a direct band-gap nature, as revealed by the electronic band structure computations. These compounds were all classified as semiconductors. To quantify the number of localized electrons in various bands, partial density of states (PDOS) and total density of states (TDOS) were deployed. Both compounds are computed by fitting the dispersion relation of the imagined component. Optical properties showed that these compounds were excellent absorbers of incident radiation. Therefore, it may be assumed that these compounds could be employed in magnetic sensors because of anisotropic magnetic behavior and to capture the ultraviolet range of solar radiations. •In our computational exploration of novel oxide-based perovskite compounds ABO3 (A = Nd, BLr, Y) using density functional theory (DFT), we unveil their remarkable properties.•These compounds exhibit a desirable semi-conducting behavior with band gaps measuring 1.9 and 1.4, rendering them promising candidates for electronic applications.•Impressively, their anisotropic indices, measuring 4.7 and 10.4, signify exceptional directional dependence, enhancing their versatility for tailored applications.•Moreover, their enhanced optical properties suggest potential utilization in cutting-edge industries, capitalizing on their unique electronic and optical characteristics for advanced technological innovations.