Pressure-induced physical properties of lead-free double perovskite oxides La2NiMnO6 for optoelectronic applications

Abstract

Recently, lead-free double perovskites have gathered significant attention in the research community for their unique way of behaving, and multipurpose applications in memory devices, different types of fuel cells, catalyst electrodes, solar cells, spintronics, and optoelectronics devices. This study widely explores the structural, electronic, optical, elastic, mechanical, and thermodynamical properties of lead-free double perovskite compound La₂NiMnO₆ (LNMO) using density functional theory (DFT) computations along with a precise way of handling electron interactions known as the generalized gradient approximation (GGA), specifically utilizing the Perdew–Burke–Ernzerhof (PBE) method under differed pressure conditions. It goals to boost the characteristics of LNMO by applying pressure and offers valuable supervision for future researches. LNMO displays varied optical and electronic individualities, including Drude-like metallic behavior, variation of refractive index with pressure, higher reflectivity in UV region, pressure-dependent enhanced conductivity and amended applications in optoelectronics. We explore how La₂NiMnO₆ reacts to stress, distortion, and shear forces, revealing its strength and stability. The analysis of its mechanical appearances uncovers La₂NiMnO₆'s pliability and the modification to ductility from brittleness as pressure rises, leading to improved stiffness and flexibility. Additional investigation on the direction-dependent mechanical property discloses the transition from anisotropic to isotropic under increasing pressure. These findings not only expand our fundamental comprehension of La₂NiMnO₆ but also carry noteworthy practical inferences for its application across various technological applications.