P rinciplesP rediction metallic Ferromagnetic Material A Stable H alf- SrNiO3: a from first

Abstract—Generalized gradient approximation (GGA) plus on-site Coulomb interaction corrections (GGA+U) method within the framework of density functional theory (DFT) is used to investigate the electronic structure of SrNiO3. A series of on-site interaction U (J = 0.3 eV) values are employed in the calculations to investigate density of states (DOS) and local magnetic of Ni. We find that the ground state of SrNiO3 always keeps a stable ferromagnetic state (FM), and presents half-metallic property when U is larger than 3.0eV. The majority spin band cross the Fermi level, showing a metallic property, while a robust band gap appears around the Fermi level in the minority spin band, showing a insulating behavior. The different behaviors of majority spin and minority spin show that the material is suitable for spin filtering. Our work provides important guidance for fabricating cubic SrNiO3 and nickel-doped cubic oxides, experimentally. Keywords-SrNiO3; First principles; Ferromagnetic; Half-metalic; Density of state