First principle investigation of Sr and Eu doped La2NiMnO6: Structural, Electronic, Optical, Magnetic, and Spintronics properties

Abstract

This study investigates the effects of substituting La₂NiMnO₆ (LNMO) with Strontium (Sr) and Europium (Eu) dopants at the A-site, focusing on changes in material properties. Utilizing Density Functional Theory (DFT) with Local Density Approximation and Hubbard U Correction (LDA + U), we analyze the significant impact of these dopants on LNMO's optical, magnetic, electrical, and spintronic properties. Sr and Eu doping modifies the electronic structure of LNMO, enhancing its dielectric properties, which is crucial for applications requiring a high dielectric constant. The improved optical conductivity of doped LNMO makes it more efficient in light absorption and photoconductivity, beneficial for optoelectronic devices. Doping also enhances the magnetic properties of LNMO, advantageous for spintronics where spin control is essential. These dual improvements in electrical and magnetic properties suggest that Sr and Eu-doped LNMO are highly effective for energy storage technologies. Additionally, the mechanical properties of doped LNMO show improved resilience and stability, key indicators for the durability and longevity of devices. This comprehensive analysis highlights the potential of Sr and Eu-doped LNMO for advancements in spintronics, optoelectronics, and energy storage. The findings provide valuable insights into tuning material properties through doping, paving the way for synthesizing new multifunctional materials. This study not only enhances our understanding of the impact of dopants in double perovskites but also expands possibilities for innovative applications in high-tech fields, offering the potential for creating versatile materials and future innovations.