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- W2023401939 abstract "The electronic structure of Cr-doped ${mathrm{LiMn}}_{2}{mathrm{O}}_{4}$ spinels was investigated from first principles. It was found that the structure of material is more favorable in total energy when the doping chromium atoms are dispersed in ${mathrm{LiMn}}_{2}{mathrm{O}}_{4}.$ With increasing Cr dopant, more electrons are transferred to the oxygen while the positive valence states of Mn atoms are less affected. Consequently, the doping Cr ions possess a higher valence than Mn in ${mathrm{LiMn}}_{2}{mathrm{O}}_{4},$ agreeing qualitatively with previous experimental results. By combining first-principles methods with basic thermodynamics, average intercalation voltages of this doped system have been calculated. It was found that both the value of the calculated intercalation voltages and their varying trend with increasing Cr dopant are consistent with the experimental facts." @default.
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- W2023401939 date "2003-03-31" @default.
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- W2023401939 title "First-principles studies of cation-doped spinel<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>LiMn</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>O</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>for lithium ion batteries" @default.
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- W2023401939 doi "https://doi.org/10.1103/physrevb.67.115130" @default.
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