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- W248096629 abstract "We present a first-principles technique for predicting the ordered vacancy ground states, intercalation voltage profiles, and voltage-temperature phase diagrams of Li intercalation battery electrodes. Application to the ${mathrm{Li}}_{x}{mathrm{CoO}}_{2}$ system yields correctly the observed ordered vacancy phases. We further predict the existence of additional ordered phases, their thermodynamic stability ranges, and their intercalation voltages in ${mathrm{Li}}_{x}{mathrm{CoO}}_{2}/mathrm{Li}$ battery cells. Our calculations provide insight into the remarkable electronic stability of this system with respect to Li removal: A rehybridization of the Co-O orbitals acts to restore charge to the Co site (``self-regulating response''), thereby minimizing the effect of the perturbation." @default.
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- W248096629 date "1998-07-20" @default.
- W248096629 modified "2023-10-17" @default.
- W248096629 title "First-Principles Prediction of Vacancy Order-Disorder and Intercalation Battery Voltages in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi>Li</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant=italic>x</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi>CoO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>" @default.
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- W248096629 doi "https://doi.org/10.1103/physrevlett.81.606" @default.
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