Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides

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Date

1997-07-15

Author

Aydınol, Mehmet Kadri
Ceder, Gerbrand
Cho, Kang
Joannopoulos, John

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A study of the average voltage to intercalate lithium in various metal oxides is presented. By combining the ab initio pseudopotential method with basic thermodynamics the average intercalation voltage can be predicted without the need for experimental data. This procedure is used to systematically study the effect of metal chemistry, anion chemistry, and structure. It is found that Li is fully ionized in the intercalated compounds with its charge transferred to the anion and to the metal. The substantial charge transfer to the anion is responsible for the large voltage difference between oxides, sulfides, and selenides. Ionic relaxation, as a result of Li intercalation, causes nonrigid-band effects in the density of states of these materials. Suggestions for compounds that may have a substantially larger voltage than currently used materials are also presented.

Subject Keywords

Electronic-structure, Linio2, Licuo2, Batteries, Lixni2-Xo2, Transition, Cells, Model, Systems, Neutron-diffraction

URI

https://hdl.handle.net/11511/44083

Journal

PHYSICAL REVIEW B

DOI

https://doi.org/10.1103/physrevb.56.1354

Collections

Department of Metallurgical and Materials Engineering, Article

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Citation Formats

M. K. Aydınol, G. Ceder, K. Cho, and J. Joannopoulos, “Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides,” PHYSICAL REVIEW B, pp. 1354–1365, 1997, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/44083.