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- W2280624477 abstract "The Fe-Cu intersite charge transfer and Fe charge disproportionation are interesting phenomena observed in some $Ln$Cu${}_{3}$Fe${}_{4}$O${}_{12}$ ($Ln$ = lanthanides) compounds containing light and heavy $Ln$ atoms, respectively. We show that a change in the spin state is responsible for the intersite charge transfer in the light $Ln$ compounds. At the high-spin state, such systems prefer an unusual Cu ${d}^{8}$ configuration, whereas at the low-spin state they retreat to the normal Cu ${d}^{9}$ configuration through a charge transfer from Fe to the Cu $3{d}_{xy}$ orbital. We find that the strength of the crystal-field splitting and the relative energy ordering between Cu $3{d}_{xy}$ and Fe $3d$ states are the key parameters determining the intersite charge transfer (charge disproportionation) in light (heavy) $Ln$ compounds. It is further proposed that the size of $Ln$ affects the on-site interaction strength of Cu 3$d$ states, leading to a strong modification of the Cu ${L}_{3}$-edge spectrum, as observed by the x-ray-absorption spectroscopy." @default.
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- W2280624477 date "2014-03-27" @default.
- W2280624477 modified "2023-09-30" @default.
- W2280624477 title "Mechanism of charge transfer/disproportionation in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>L</mml:mi><mml:mi>n</mml:mi></mml:mrow></mml:math>Cu<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>Fe<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mrow /><mml:mn>4</mml:mn></mml:msub></mml:math>O<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mrow /><…" @default.
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- W2280624477 doi "https://doi.org/10.1103/physrevb.89.125125" @default.
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