Abstract
The charge/orbital ordering (COO) of the layered mixed-valence manganites(La,Sr)n+1MnnO3n+1 (n = 1 and 2) is examined by first-principles calculations and discussed in comparison with theLa0.5Ca0.5MnO3 perovskite phase (). The results demonstrated that the layered structural features could yield not onlyvisibly weak coupling between Mn–O layers but also various features in the orbitalordering associated with different types of local structural distortions. In bothLa0.5Sr1.5MnO4 (n = 1)and LaSr2Mn2O7 (n = 2) phases, the orbital ordering can be chiefly assigned to thedx2−y2 orbital, in contrastwith the zigzag-type dz2 orbital ordering in the perovskite phase. Our theoretical analysis shows that a varietyof essential factors, including the local structural distortions of theMnO6 octahedra, the on-site Coulomb interaction, and magnetic interaction, have to be properlyconsidered in order to achieve acceptable COO ground states for the layered variants in(La,Sr)n+1MnnO3n+1.
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