The structural, elastic, electronic, magnetic and optical properties of SrNiO3 perovskite: A DFT and DFT+U study

Abstract

Transition-metal based half-metallic oxide perovskites are the phenomenal prospect of spintronics for their expectancy of success in information technology. Generalized gradient approximation (GGA) with Perdew–Burke–Ernzerhof (PBE) functional and also adding on-site Coulomb interaction correction (GGA-PBE+U) is implemented within density functional theory (DFT) to analyze the structural, elastic, electronic, magnetic, and optical properties of the oxide perovskites SrNiO3. The structural properties such as lattice parameter, cell volume, total energy, bulk modulus, and pressure derivative are computed at zero pressure. The elastic constants corroborate the material’s mechanical stability and stiffness. The Cauchy pressure, bulk/shear ratio, and Poisson’s ratio values indicate that this material is ductile. The electronic properties, including band structures, total and partial density of states, especially hybridization among Ni 3d and O 2p orbitals, result in half-metallic ferromagnetism. The magnetic moment of the Ni atom keeps rising gradually as the U value increases. Electronic structures are used to analyze and explain the real and imaginary parts of the dielectric function, absorption coefficient, energy loss function, reflectivity, refractive index, and extinction coefficient. Our findings suggest that this compound could be an excellent fit for spintronics applications.