Half-Metallicity of LSMO

Self-interaction corrected local spin density approximation calculations were performed for La${}_{(1-x)}$Sr${}_x$MnO${}_3$ (LSMO) ($0.0<x<0.5$). The influence and inter-relationship of Sr doping, magnetic structure, O displacements and phase segregation on the Mn charge state were studied. A half-metallic state was obtained for LSMO with manganese configuration Mn${}^{3+}$, whilst Mn${}^{4+}$ gave rise to a metallic state with a negligible spin polarisation at the Fermi level. Elongating the MnO${}_6$ octahedron led to a static mixed valence Mn${}^{3+}$/Mn${}^{4+}$ configuration. In the mixed valence state the total energy was minimized by an ordered array of Mn${}^{4+}$ and Mn${}^{3+}$ MnO${}_2$ planes which showed charge ordered stripes.