Nickel Substituted Manganese Oxide [NixMn1-xO, x=0.0, 0.2, 0.4]: Experimental and First Principle Study

Abstract

Experimentally the Hydrothermal method was employed for the synthesis of metal oxides [NixMn1-xO, x=0.0, 0.2, 0.4] and different experimental techniques such as X- Ray Diffraction, SEM, FTIR, Raman, and UV-vis spectroscopy were used to investigate its different properties. Theoretically we worked under the frame wok of DFT using CASTEP code and approximation LDA. XRD confirms the FCC structure of sample with lattice constant of metal oxides ranging from 4.30-4.45 Å belonging to space group fm-3m. The structural, and electronic properties of metal oxides [NixMn1- xO, x=0.0, 0.2, 0.4] are studied by employing both experimental as well as theoretical approaches. SEM analysis revealed the non-uniform distribution of particles with different sizes. FTIR spectrum revealed the absorption peak at 530-542 cm-1 which is due to octahedral sites and another absorption peak at 640-649 cm-1 is due to tetrahedral sites present in the metal oxides. Theoretically DFT was used, and all work was done in CASTEP code using local density approximations LDA, it offers accurate results with the best conformity to the experimental findings on the material's structure, band gap, and density of states.