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• W2063385132 abstract "The charge/orbital ordering (COO) of the layered mixed-valence manganites (La,Sr)(n+1)Mn(n)O(3n+1) (n = 1 and 2) is examined by first-principles calculations and discussed in comparison with the La(0.5)Ca(0.5)MnO(3) perovskite phase ([Formula: see text]). The results demonstrated that the layered structural features could yield not only visibly weak coupling between Mn-O layers but also various features in the orbital ordering associated with different types of local structural distortions. In both La(0.5)Sr(1.5)MnO(4) (n = 1) and LaSr(2)Mn(2)O(7) (n = 2) phases, the orbital ordering can be chiefly assigned to the d(x(2)-y(2)) orbital, in contrast with the zigzag-type d(z(2)) orbital ordering in the [Formula: see text] perovskite phase. Our theoretical analysis shows that a variety of essential factors, including the local structural distortions of the MnO(6) octahedra, the on-site Coulomb interaction, and magnetic interaction, have to be properly considered in order to achieve acceptable COO ground states for the layered variants in (La,Sr)(n+1)Mn(n)O(3n+1)." @default.
• W2063385132 created "2016-06-24" @default.
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• W2063385132 date "2008-12-22" @default.
• W2063385132 modified "2023-10-18" @default.
• W2063385132 title "Effects of layered structural features on charge/orbital ordering in (La,Sr)_<i>n</i>+1Mn_<i>n</i>O_3<i>n</i>+1(<i>n</i>= 1 and 2)" @default.
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• W2063385132 doi "https://doi.org/10.1088/0953-8984/21/4/045601" @default.
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