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- W2783809307 abstract "LaMn3Ni2Mn2O12, a recently synthesized A- and B-site-ordered quadruple perovskite, was shown to display nontrivial orthogonal spin ordering at the B and B′ sites, which was the first example of orthogonal spin ordering in a quadruple perovskite to be reported in an experiment. To understand this novel spin order, we performed comprehensive first-principles calculations to investigate the magnetic properties and electronic structure of LaMn3Ni2Mn2O12. The B-site-ordered quadruple perovskite La2NiMnO6 and A-site-ordered quadruple perovskite LaMn3Al4O12 were also investigated. Our calculations showed that both LaMn3Al4O12 and LaMn3Ni2Mn2O12 had collinear G-type AFM orders in the A′-site-Mn3+ spins. For La2NiMnO6, the B-site Ni2+ and B′-site Mn4+ presented a collinear FM order. However, the Ni2+ and Mn4+ sites in LaMn3Ni2Mn2O12 showed a 90° canted spin alignment, leading to a noncollinear FM spin order, which was consistent with experimental observations. Our calculated magnetic interactions further demonstrated that the A′-site-Mn3+ spins played a crucial role in determining the novel spin structure of the B and B′ sites." @default.
- W2783809307 created "2018-01-26" @default.
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- W2783809307 date "2018-01-19" @default.
- W2783809307 modified "2023-09-26" @default.
- W2783809307 title "A–B-Intersite-Dependent Magnetic Order and Electronic Structure of LaMn3Ni2Mn2O12: A First-Principles Study" @default.
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- W2783809307 doi "https://doi.org/10.1021/acs.jpcc.7b10591" @default.
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