A DFT study on half-metallicity of Ruddlesden-Popper layered perovskite Bi8Ba4Mn8O28

Half-metallic ferromagnet has attracted intense interest due to its unique electronic structure and potential applications in spintronic devices. The structural properties, electronic structure, and magnetism are systematically investigated for Ruddlesden-Popper layered Perovskite Bi8Ba4Mn8O28 by using the first-principles calculations. It is found that Bi8Ba4Mn8O28 is a half-metallic ferromagnet with a saturated magnetic moment of 31 mu B f. u. 1 at its ground state with the orthorhombic Pbnm symmetry, which ground state is determined by the symmetry analysis, and the calculations of the total energy, the formation energy, and the magnetic exchange interaction. We demonstrate that the half-metallicity of Bi8Ba4Mn8O28 is fairly robust against large uniform and tetragonal distortions. Furthermore, the surface effect on half-metallic properties is also discussed. It is shown that all terminations but Mn1O can maintain their half-metallic properties and present good robustness of halfmetallicity with rather wide half-metallic gap.